lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: LBIXRLBLQPMXJP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase from human red blood cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.38, ALogP 2.61, HBA 3, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: OODWAZMWCXUTBH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase from human red blood cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.41, ALogP 3.14, HBA 3, HBD 0, PSA 26.3, QED 0.37
Compound (SMILES): CCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: NAHFPHZVBMIUBU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 220.36, ALogP 2.36, HBA 3, HBD 0, PSA 26.3, QED 0.39
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cnnn1
InChIKey: NXHSVNNVHFYXIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.44, ALogP 0.37, HBA 10, HBD 2, PSA 146.56, QED 0.26
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cncn1
InChIKey: NGCCYCZTUNKBJM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 516.9, ALogP 1.63, HBA 9, HBD 2, PSA 133.67, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: NIDUTTNSDGHCTD-SWLSCSKDSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 558.31, ALogP 3.95, HBA 7, HBD 4, PSA 172.08, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: NTAJXEZFRGYCDN-KDOFPFPSSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 574.31, ALogP 2.92, HBA 8, HBD 5, PSA 192.31, QED 0.2
Compound (SMILES): O=C(O)c1cc(/C=C/c2cc(O)ccc2O)ccc1O
InChIKey: AYPFKZQQTSLEJG-HNQUOIGGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of protein-tyrosine kinase p56lck
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 272.26, ALogP 2.67, HBA 4, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cnnn1
InChIKey: DHOBJWJXJBHSOA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 517.88, ALogP 1.03, HBA 10, HBD 2, PSA 146.56, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C
InChIKey: RMPZXPOSZPFGHU-CMXPWIHKSA-N
Target: High affinity immunoglobulin epsilon receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P12319
Assay: Binding affinity towards Fc-epsilon RI-alpha human mast cell receptor was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 2593.28
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C
InChIKey: AKZJJENTDKAFGL-KQVBMZTOSA-N
Target: High affinity immunoglobulin epsilon receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P12319
Assay: Binding affinity towards Fc-epsilon RI-alpha human mast cell receptor was determined
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 2534.21
Compound (SMILES): COc1cc(/C=C/COC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc(OC)c1OC
InChIKey: MSRYVIMFULZUGC-OUKQBFOZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.64, ALogP 5.63, HBA 8, HBD 1, PSA 109.23, QED 0.22
Compound (SMILES): C[C@H](NC(=O)Nc1cccc2cc(OP(=O)(O)O)ccc12)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: YRITZLMTZJCFBV-LBPRGKRZSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.3, ALogP 5.47, HBA 6, HBD 4, PSA 146.81, QED 0.23
Compound (SMILES): N[C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cncn1
InChIKey: UQVKUIPVHPQCPO-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency against human thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.52, ALogP 1.23, HBA 7, HBD 2, PSA 119.03, QED 0.55
Compound (SMILES): Cc1cc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIKey: RPEZHXUAZRCSFO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 587.41, ALogP 6.52, HBA 4, HBD 1, PSA 65.63, QED 0.18
Compound (SMILES): O=C(O)c1cc(CCc2cc(O)ccc2O)ccc1O
InChIKey: LFWUGCULXWIAOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R Tyrosine kinase (TK)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 274.27, ALogP 2.29, HBA 4, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIKey: ULTTYPMRMMDONC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R Tyrosine kinase (TK)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 381.38, ALogP 3.41, HBA 6, HBD 5, PSA 121.46, QED 0.41
Compound (SMILES): O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LULATDWLDJOKCX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 275.26, ALogP 2.11, HBA 5, HBD 5, PSA 110.02, QED 0.55
Compound (SMILES): CC(c1cc[n+]([O-])cc1)C(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: ODBDVZDFRNCOCN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 587.41, ALogP 6.77, HBA 4, HBD 1, PSA 65.63, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: BVFIVGIHHLRXBD-OALUTQOASA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.33, ALogP 2.34, HBA 8, HBD 5, PSA 184.11, QED 0.21
Compound (SMILES): O=C(O)c1cc(CCc2ccc(O)c(O)c2)ccc1O
InChIKey: ZJYYJIKJRQVSND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck autophosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.27, ALogP 2.29, HBA 4, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): O=C(O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: XGAACHAKZZGIBP-VIZOYTHASA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck autophosphorylation
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 273.24, ALogP 2.25, HBA 5, HBD 4, PSA 110.35, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: ZAPSYTZFCCPQMZ-XJKSGUPXSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 557.42, ALogP 3.66, HBA 7, HBD 4, PSA 172.08, QED 0.26
Compound (SMILES): COCCOc1cc2c(cc1OC)Cc1c(Nc3cc(OC)c(Cl)cc3Cl)ncnc1N2
InChIKey: XMAKXDZNYHCNHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase dependent cellular proliferation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.35, ALogP 5.22, HBA 8, HBD 2, PSA 86.76, QED 0.33
Compound (SMILES): COCCOc1cc2c(cc1OC)Nc1ncnc(Nc3cc(OC)c(Cl)cc3Cl)c1C2
InChIKey: GDVOPRBRIBSWIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase dependent cellular proliferation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.35, ALogP 5.22, HBA 8, HBD 2, PSA 86.76, QED 0.33
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: LLVLFZAKVKFNSB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 415.3, ALogP 3.07, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1CCc1ccc(-c2ccccc2)cc1
InChIKey: PIZFUXJESIVHOO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 360.44, ALogP 1.81, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): Cc1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)nc2ccccc12.[Na+]
InChIKey: MKWFJWSVNWIWFS-RBMDBAKPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.42, ALogP 3.31, HBA 5, HBD 3, PSA 99.88, QED 0.54
Compound (SMILES): CC(C)c1c(O)c(C(C)C)c(C(C)C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
InChIKey: UOCLXPWFXKHOHH-FVXGQCTOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 476.59, ALogP 5.53, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CCN1c2ncc(CCc3ccc(N)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: FRCQVLZROSBBMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.46, ALogP 3.59, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2cccnc21
InChIKey: JCGHBHWUCQLJPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.51, ALogP 5.16, HBA 4, HBD 0, PSA 49.33, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LSTJJGABMCAEID-PNDQWXMRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DOIAAMNEXGWYFQ-JOHXPNBHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.55, ALogP 2.6, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccnc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MMLSITAQXAJIKI-MBFMUOJQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1nccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: XIXLDPQKLDUHOJ-MBFMUOJQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc(C3(C(F)(F)F)N=N3)cn2)c(Cl)c1
InChIKey: HUOVVNDFQLHQOR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]EBOB binding to human GABA-A receptor beta3 subunit (range 1-28)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.09, ALogP 5.38, HBA 4, HBD 0, PSA 42.54, QED 0.64
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: URIMXDOMPWCZID-GCUSPBPKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.51, ALogP 5.39, HBA 4, HBD 3, PSA 86.99, QED 0.37
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LFRWZGVSAFMJHU-FVXGQCTOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 432.53, ALogP 4.88, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: CMALBPMZEURNBK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 346.41, ALogP 1.76, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): COc1ccc2sc3c(c2c1)SCCNC3=O
InChIKey: KGMSYXGSYGEHIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 265.36, ALogP 2.75, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCN1c2ncc(C)cc2C(=O)N(C)c2cccnc21
InChIKey: OHOHLQOSPDRJAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCCOCCN(C)Cc2ccccc2)cc1
InChIKey: APEXWSYWURSQFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.53, ALogP 2.75, HBA 4, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2ccc([N+](=O)[O-])cc2N)c1
InChIKey: CDKWKTKYTBQOLG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.33, ALogP 2.46, HBA 5, HBD 3, PSA 123.96, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UVNUKWQAHJOJOZ-NHDFCTKWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: IQUVUZFLISFKHB-DXLHLIRXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 360.41, ALogP 0.98, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: COHWMQXSPQSORZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.57, ALogP 3.59, HBA 4, HBD 2, PSA 53.6, QED 0.41
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: LHXHNJWJHADGSJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 249.32, ALogP 2.97, HBA 2, HBD 2, PSA 54.8, QED 0.54
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2)c1
InChIKey: SHTQZODGNRZEIP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.88, HBA 4, HBD 2, PSA 97.94, QED 0.33
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: BHKJFXIFSPGOKG-IWFAQAQTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 512.65, ALogP 3.12, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccccc1)Cc1ccccc1
InChIKey: KEWKCRNEFJBHSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.51, ALogP 2.44, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XBJDUGZISLIDRA-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki < 3.3 nM (pChEMBL 8.480999946594238)
Descriptors: MW 394.88, ALogP 2.81, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1
InChIKey: NVAYQDCPVGCOHV-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.42, ALogP 1.55, HBA 5, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nn(-c3ccc(Cl)cc3N)nc2n(CCC)c1=O
InChIKey: FDHCORIMUPQHSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 362.82, ALogP 1.8, HBA 8, HBD 1, PSA 100.73, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@H]1C(=O)O
InChIKey: DZCFCLYSRSQGJQ-SVBPBHIXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.72, ALogP 4.26, HBA 4, HBD 3, PSA 122.81, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YPDLHOCWYZLMQS-ZRENRBBTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 456.5, ALogP 2.14, HBA 7, HBD 3, PSA 123.19, QED 0.47
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C)C)c(C)c3C[C@H]2C1
InChIKey: NUVXFIRXXODNLS-GAJHUEQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.52, ALogP 3.11, HBA 3, HBD 2, PSA 59.57, QED 0.86
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccccc1)C1CCCCC1
InChIKey: HBRMXZZVKFXPPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.53, ALogP 2.57, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): CN(CCOCCCNC(=S)NC(=O)c1ccccc1)Cc1ccccc1
InChIKey: GHQMZWFMHBZRED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.53, ALogP 2.83, HBA 4, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): CCCn1c(=O)c2c(nnn2C2CCCC2)n(CCC)c1=O
InChIKey: AMSHQIJWLNTKFM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 1.69, HBA 7, HBD 0, PSA 74.71, QED 0.84
Compound (SMILES): CCCn1c(=O)c2nn(C3CCCC3)nc2n(CCC)c1=O
InChIKey: NNWLQONDBRIJRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 305.38, ALogP 1.69, HBA 7, HBD 0, PSA 74.71, QED 0.84
Compound (SMILES): N=C(N)c1ccc2c(ccn2Cc2cccc(N)c2)c1
InChIKey: PHWLXNIGOXPBJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 264.33, ALogP 2.56, HBA 3, HBD 3, PSA 80.82, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(C2CCCC2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UNPCCXYBLKSDAQ-GVLQVIKUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
InChIKey: QAIMUZSIIGFZOG-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 416.54, ALogP 3.45, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
InChIKey: QVCXUWWKONKLBL-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.46, ALogP 2.16, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1
InChIKey: QZKOOEFIMWKZPK-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 332.37, ALogP 1.6, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CBXJOSHGKNHPAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 437.89, ALogP 3.76, HBA 6, HBD 1, PSA 99.52, QED 0.61
Compound (SMILES): CCN1c2ncc(CCc3ccccc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: JFFZDHWSXQDFFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DAFOUBUJNBLQIH-GVLQVIKUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CN1CCN(Cc2cc(Br)cc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: LGVIBWRSRHZDQG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 623.96, ALogP 4.59, HBA 7, HBD 2, PSA 102.42, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: METZBKHOGNFONR-ASCMOBCVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 430.53, ALogP 2.21, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Oc1cccc2cc(Br)ccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HFRMGMUQOMNLHR-ISGSGWSNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 507.38, ALogP 2.65, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C(NC(=O)COc1cc2ccccc2cc1NS(=O)(=O)C(F)(F)F)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DSVOWLRMMWVDKT-ULUNDTCASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 547.51, ALogP 1.37, HBA 8, HBD 4, PSA 160.13, QED 0.34
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ncnc1-2
InChIKey: XVNBMSSTJYIZHF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.67, ALogP 3.43, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)COc1cc2ccccc2cc1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JPRMMEXMBCGVFV-KATGSKEPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCC3CCCC[C@@H]3C2)CC1
InChIKey: IFUDRLSXETXJHT-IDYZSHNDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: PXFVUZDVIRDKOZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.6, ALogP 5.57, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZYWFKPCNVPPHDB-YQHFOJDRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 399.45, ALogP 1.14, HBA 6, HBD 4, PSA 116.76, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QFKHZABETHFMHQ-MBFMUOJQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UIBVGCZFIFUINI-MBFMUOJQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: FQPDLFQJGSURHC-ZRENRBBTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 426.51, ALogP 2.44, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BVAULMYVOSWSBQ-KJMDXERQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.53, ALogP 2.21, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-IZAXUBKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)c1cc(Sc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LRZWRHIGIREEPG-RTIDRIBKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 502.58, ALogP 5.87, HBA 5, HBD 3, PSA 86.99, QED 0.3
Compound (SMILES): Cc1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc2ccccc12.[Na+]
InChIKey: PFNLYBTYMZRLMJ-KDVKGMEDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.55, ALogP 5.57, HBA 4, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)COc1c(C(=O)O)ccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: AOUFLZQXBYFGOZ-DBXLBAIQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(Cc2ccccc2)CC1
InChIKey: ZRIOIQJUIUJPED-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.41, ALogP 3.24, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: BMCALDMFEXQQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.4, ALogP 3.34, HBA 6, HBD 0, PSA 71.45, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccccn3)cc2C(=O)N(C)c2cccnc21
InChIKey: KTGXCGWBRPNPJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
InChIKey: DTTGMWBHWRMEES-QBFSEMIESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 253.3, ALogP 2.35, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)[C@H]1CC[C@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UAPYVXQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2C3CCCC2CCC3)CC1
InChIKey: XVFXJQGBDPFCRF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.5, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: QDBZCMIHMMMYES-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 553.68, ALogP 4.38, HBA 7, HBD 2, PSA 108.41, QED 0.27
Compound (SMILES): CCN1c2ncc(CNc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ZBAIJDRMNLCRIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.89, ALogP 4.07, HBA 6, HBD 2, PSA 87.38, QED 0.5
Compound (SMILES): CCN1c2ncc(COc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: QTKKWORDBGQVCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.88, ALogP 4.16, HBA 6, HBD 0, PSA 71.45, QED 0.6
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SSBKOEBEWJHUQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.85, ALogP 3.85, HBA 6, HBD 0, PSA 71.45, QED 0.62
Compound (SMILES): CC1(C)C2CCC(CN3CCC(N4C(=O)Cc5ccccc54)CC3)C1C2
InChIKey: VBVYMUJWPFCVLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 352.52, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)c(I)cc3CC1C2C
InChIKey: BWXORCIRGKQZPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 using [3H]- DTG as radioligand
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.33, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: FMQWWPFJFLUCHZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 613.53, ALogP 3.45, HBA 8, HBD 2, PSA 128.72, QED 0.36
Compound (SMILES): N=C(N)c1ccc(OCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: BJXTWYLLSITRJP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.47, ALogP 3.26, HBA 5, HBD 5, PSA 146.88, QED 0.17
Compound (SMILES): CN(O)C(=O)c1ccccc1
InChIKey: DDSSLJHUWRMSSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 151.16, ALogP 1.15, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CCN1c2ncc(CCc3cccnc3)cc2C(=O)N(C)c2cccnc21
InChIKey: SHONGYQWPMGFBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: QSEZKNHRUQRMIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(COc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: GGICVMHKERQRRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.88, ALogP 4.04, HBA 6, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CCN1c2ncc(COc3cccc(C(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VWPZVQSMQVKQCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.89, ALogP 3.56, HBA 6, HBD 1, PSA 101.65, QED 0.61
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1CCc1ccccc1
InChIKey: QDAZULNAIABWLW-CZIZESTLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 343.42, ALogP 3.96, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CCN1c2ncc(CS(=O)(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JWDXFZMJSOKLBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.93, ALogP 3.85, HBA 6, HBD 0, PSA 83.47, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIKey: UKHOXDRZLIHDQY-KNTRCKAVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.38, ALogP 3.23, HBA 7, HBD 1, PSA 86.58, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1F
InChIKey: WLNBSCQSPXHJIX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.55, ALogP 6.4, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1
InChIKey: NNNAQZQJKTVKLR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.56, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: PYFSWHDVAVZUTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 367.24, ALogP 5.57, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): COC(=O)[C@H]1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: ITFWLAOOLMWNLG-LFVBFMBRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1C2Cc3ccccc3C1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)=CCN1CCC2(C)c3ccccc3CC1C2C
InChIKey: LVXVKULGFQUGIV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 269.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1
InChIKey: GBBYWKUYFILFHT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.84, HBA 3, HBD 2, PSA 75.43, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PASQTUHOWUMREB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.65, ALogP 7.93, HBA 2, HBD 1, PSA 49.41, QED 0.28
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2ccccc2c1
InChIKey: SKSUKRWKVAZHJI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 4.29, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(\O)OCC)C1C
InChIKey: FPXKPEYPNBANNM-OBGWFSINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 3.88, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CCCCC1=C(C(=O)OCC)C(C)/C(=C(/O)OCC)C(C)=N1
InChIKey: QIYOHPACDHFMOR-JQIJEIRASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 309.41, ALogP 3.91, HBA 5, HBD 1, PSA 68.12, QED 0.57
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1
InChIKey: FNCMTVVTRRLGEA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.57, ALogP 6.71, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(Cl)cc1
InChIKey: XBEHQYYSOYTBFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 246.69, ALogP 3.79, HBA 2, HBD 0, PSA 26.3, QED 0.75