lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1
InChIKey: RRYREXCAJLJMCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.61, ALogP 5.47, HBA 5, HBD 1, PSA 75.44, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1
InChIKey: WNUCJMMTJRRQRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.56, ALogP 5.92, HBA 4, HBD 1, PSA 58.37, QED 0.39
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3=O
InChIKey: WLCNSVBDDHMXCH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 3553 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.35, ALogP 4.51, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2cc3[nH]c4ccccc4c3cc21
InChIKey: ZKBIYCLPMIOTJI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 262.36, ALogP 4.93, HBA 1, HBD 2, PSA 27.82, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2cc3oc4ccccc4c3cc21
InChIKey: ULCLTMWKULCMDY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 263.34, ALogP 5.19, HBA 2, HBD 1, PSA 25.17, QED 0.6
Compound (SMILES): C=CCN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BFXGHOJOXUBCTO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.34, ALogP 4.2, HBA 5, HBD 2, PSA 70.15, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1
InChIKey: CVKQGSBGAGUZJD-NRFANRHFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 493.97, ALogP 4.9, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CCOC(=O)C(=O)C=C/C(SCC)=C(\O)OCC
InChIKey: RYFYXLXUCGJKKF-HIFXJVIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.34, ALogP 2.19, HBA 6, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ncco1
InChIKey: ZPHRCCGTLMXVSK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.53, ALogP 6.28, HBA 6, HBD 1, PSA 81.79, QED 0.31
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3cccc(Cl)c3)cc2)C1
InChIKey: AQGDMGSGBMCAQM-IZZNHLLZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 510.47, ALogP 5.28, HBA 3, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): C#CCOc1ccc(C[C@@H](COP(=O)(O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)cc1
InChIKey: DYEIZFCEKFBLDA-BMMGBYBSSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.69, ALogP 6.87, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): c1ccc(CN2CCC(CCc3nccc4ccccc34)CC2)cc1
InChIKey: XYBJWCKGZDRJOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.48, ALogP 5.08, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCC)cc1
InChIKey: YJUAHFAPMCNGAE-VMAVNYORSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 539.69, ALogP 7.26, HBA 4, HBD 3, PSA 105.09, QED 0.08
Compound (SMILES): O=C(N1Cc2cc(O)ccc2C(c2ccc(O)cc2)C1)C(F)(F)F
InChIKey: DILFSAAJOWIUJZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 337.3, ALogP 3.13, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1Cc2cc(O)ccc2C(c2ccc(O)cc2)C1
InChIKey: TXMWYKYJRAYYNL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.4, ALogP 3.89, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2cc(O)ccc2C(c2ccc(O)cc2)C1
InChIKey: LEERKNYDXARYEY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.45, ALogP 3.43, HBA 4, HBD 2, PSA 77.84, QED 0.73
Compound (SMILES): c1ccc(CN2CCC(CCc3noc4cc(N5CCOCC5)ccc34)CC2)cc1
InChIKey: JCWFCWIJNXZDKN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Compound was evaluated for the in vitro inhibition of the Butyrylcholinesterase from horse serum
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 405.54, ALogP 4.51, HBA 5, HBD 0, PSA 41.74, QED 0.6
Compound (SMILES): C=CCOc1ccc(C[C@@H](COP(=O)(O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)cc1
InChIKey: YUYGOZWQWWCECB-BMMGBYBSSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.71, ALogP 7.43, HBA 4, HBD 3, PSA 105.09, QED 0.07
Compound (SMILES): COc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: VFDQMJCSKFAKRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 350.46, ALogP 4.68, HBA 4, HBD 0, PSA 38.5, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: OEDAMXCGASJANJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 377.49, ALogP 4.63, HBA 4, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): CC1N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1
InChIKey: ZEOIMTZUCPVMBV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 272.14, ALogP 1.79, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): c1ccc(CN2CCC(CCc3noc4ccccc34)CC2)cc1
InChIKey: PEZZRWUONLGRDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.44, ALogP 4.67, HBA 3, HBD 0, PSA 29.27, QED 0.68
Compound (SMILES): CCOC(=O)C(=O)C=C/C(SCc1ccccc1)=C(\O)OCC
InChIKey: JWBKZDYKYDPKBM-UIRNWIAESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.41, ALogP 3.37, HBA 6, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)C=C/C(Sc1ccccc1)=C(\O)OCC
InChIKey: ZGWTZAYKBXCRMO-IJCJRERBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.38, ALogP 3.23, HBA 6, HBD 1, PSA 72.83, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1-c1ccccc1
InChIKey: BIZKRBBLYHMLOO-VWLOTQADSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 556.04, ALogP 6.26, HBA 4, HBD 1, PSA 61.88, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc43)c(Cl)c2)c(-c2ccccc2)c1
InChIKey: WFOBPOXAGHQDRL-VWLOTQADSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCCC(C)C)cc1
InChIKey: IZCBSRVXYMBWHV-NRESKRBGSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 581.78, ALogP 8.29, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCCC(C)C)cc1
InChIKey: IZCBSRVXYMBWHV-FNFBAFLYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 581.78, ALogP 8.29, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): C#CCCCCOc1ccc(C[C@H](COP(=O)(O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)cc1
InChIKey: RRRHJQRLAJDIHS-LLDSFBTISA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 591.77, ALogP 8.04, HBA 4, HBD 3, PSA 105.09, QED 0.04
Compound (SMILES): NC1=NCN(c2ccc(F)cc2)C(N)=N1
InChIKey: UZPCXRZSRCSFOL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 207.21, ALogP 0.23, HBA 5, HBD 2, PSA 80, QED 0.69
Compound (SMILES): Oc1ccc(C2CN(Cc3ccccc3)Cc3cc(O)ccc32)cc1
InChIKey: XAKRCNHCOCHVRY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 331.42, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCC)cc1
InChIKey: YJUAHFAPMCNGAE-FRSJXWKWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 539.69, ALogP 7.26, HBA 4, HBD 3, PSA 105.09, QED 0.08
Compound (SMILES): COc1cccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIKey: LYTYXHJYOPFOCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.46, ALogP 4.68, HBA 4, HBD 0, PSA 38.5, QED 0.65
Compound (SMILES): COc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: WLEKXXPTBPECMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.46, ALogP 4.68, HBA 4, HBD 0, PSA 38.5, QED 0.65
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: MKKPRLAUMQVIGT-QNKLTTAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity against Opioid receptor mu 1 was determined by measuring the inhibition of [3H]DAMGO binding to rat forebrain membranes
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1402.72
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cccc1C3=O
InChIKey: DMEKIENJDRNRCK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 293.34, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1cc(F)c([N+](=O)[O-])cc1C3
InChIKey: MZJIXRJOHKLMAS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 324.36, ALogP 4.91, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)ccc(F)c1C3
InChIKey: PECGBIWHNLKBOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 297.35, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(CNC(=O)[C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)cc2)cc1
InChIKey: OPEDKSHWUGANMT-RRPNLBNLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.05, ALogP 4.93, HBA 3, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: WHWDLTBBQLJYCJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 237.69, ALogP 1.14, HBA 5, HBD 2, PSA 80, QED 0.77
Compound (SMILES): CC(C)C1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: NEIHFQUJLSUWCY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 265.75, ALogP 1.77, HBA 5, HBD 2, PSA 80, QED 0.86
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1cccc(F)c1C3
InChIKey: HABVEGMNVSOGOR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 279.36, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(F)cc1C3
InChIKey: PGWJVEGJPXEDLO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 279.36, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Cl)cc1C3
InChIKey: YMCRFHPNNNQNKO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 295.81, ALogP 5.52, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)SCCN(Cc2cccc3ccccc23)C1=O
InChIKey: SXFAVCVNXOMZST-VSGBNLITSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration required for somatostatin 2 receptor in radioligand binding assay ([125I]Tyr11-SRIF)
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.7, ALogP 4.62, HBA 4, HBD 3, PSA 91.22, QED 0.3
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3
InChIKey: OAAQBXWWSDHOME-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 297.35, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cccc1C3
InChIKey: FKBVCCHPJMWHKF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 279.36, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc2)C1
InChIKey: UOHHUHYDRQINME-HTMZANKASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 536.5, ALogP 5.67, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCC2CCCCC2)cc1
InChIKey: VOJITUVJGDXCLU-MJPIYRIWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 607.81, ALogP 8.82, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2cccc(OC)c2)cc1
InChIKey: WFNXESYFHAMZSY-ZWKXJJLDSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 631.79, ALogP 8.45, HBA 5, HBD 3, PSA 114.32, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cccc(OC)c2)cc1
InChIKey: WFNXESYFHAMZSY-VBIORDRPSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 631.79, ALogP 8.45, HBA 5, HBD 3, PSA 114.32, QED 0.06
Compound (SMILES): CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C1
InChIKey: QBBNRIPQRWMMNR-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CCOC(=O)C(Sc1ccccc1)C(=O)c1ccccc1
InChIKey: BFFMOADIBXGPKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.38, ALogP 3.59, HBA 4, HBD 0, PSA 43.37, QED 0.35
Compound (SMILES): O=C(O)C(O)=CC=Cc1ccccc1
InChIKey: GLWRMTREQIBSCI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 190.2, ALogP 2.23, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: MQBQSPXHYIAXMH-RPUPUBLZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 705.83, ALogP 8.11, HBA 8, HBD 3, PSA 149.85, QED 0.03
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OC2Cc3ccccc3C2)cc1
InChIKey: BOXVNLGAMFTXKL-KJINXXHRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 627.8, ALogP 8.41, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1
InChIKey: FWOUHSOVALWFJO-QPZFHVBGSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.88, ALogP 9.81, HBA 5, HBD 3, PSA 122.16, QED 0.03
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Br)cc1C3
InChIKey: GVOMUZMTQPGWTA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.26, ALogP 5.63, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)CCc3ccccc3)cc2)C1
InChIKey: OBERAOAVWYIUPL-WUFINQPMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 504.07, ALogP 4.94, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)CC2)cc1
InChIKey: KSVPPPPQZURBAT-URLMMPGGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 654.83, ALogP 3.06, HBA 7, HBD 4, PSA 166.93, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: PJSSGYOORDRLIP-WUFINQPMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 604.75, ALogP 3.2, HBA 6, HBD 4, PSA 149.86, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)CC2)cc1
InChIKey: MSSGUYXBJOSIRG-URLMMPGGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 618.78, ALogP 3.51, HBA 6, HBD 4, PSA 149.86, QED 0.19
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc([N+](=O)[O-])cc1C3
InChIKey: XFGFRDPSJOZKTD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 306.37, ALogP 4.77, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): CC(=O)c1ccc2c(c1)Cc1cc3c(cc1-2)C(C)=CC(C)(C)N3
InChIKey: QROLJIOISIOIPO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 303.41, ALogP 5.07, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1cccc(CO)c1C3
InChIKey: YENMITWCIGMYGV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 291.39, ALogP 4.36, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCC(=O)OCC)[C@@]2(C)O1
InChIKey: ZIMFERCPRMHCGI-ZHIJWZGUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 511.61, ALogP 1.64, HBA 9, HBD 4, PSA 151.62, QED 0.31
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OC(=O)c2ccc(N)cc2)cc1
InChIKey: GQBOJFXZYOHVSW-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.76, ALogP 7.66, HBA 6, HBD 4, PSA 148.18, QED 0.02
Compound (SMILES): CN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: OTMPOVZNMVTURI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.3, ALogP 3.64, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): CCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC
InChIKey: HYIYITLSLFGRPG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 480.41, ALogP 5.2, HBA 5, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): O=C(C#CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BQMMBUOYOGSCCG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 464.37, ALogP 4.56, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): c1ccc(CN2CCC(CCc3nsc4ccccc34)CC2)cc1
InChIKey: QMQQOVGCVPEGSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 336.5, ALogP 5.14, HBA 3, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CFPWTFGNSPUUJD-RWKXLGHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity against Opioid receptor mu 1 was determined by measuring the inhibition of [3H]DAMGO binding to rat forebrain membranes
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1416.74
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-JHLTVMAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity against Opioid receptor mu 1 was determined by measuring the inhibition of [3H]DAMGO binding to rat forebrain membranes
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 1442.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ITPYKLVUHMGBBT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 575.73, ALogP 7.88, HBA 4, HBD 3, PSA 105.09, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2cccc(OC)c2)cc1
InChIKey: PEFIOAADNRWHCX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 605.75, ALogP 7.89, HBA 5, HBD 3, PSA 114.32, QED 0.08
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2OCc2ccccc2)[nH]n1
InChIKey: RIPJJEVBLRLKEN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.43, ALogP 4.93, HBA 4, HBD 2, PSA 84.44, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GMQUVXSLXJHXLX-URLMMPGGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 639.82, ALogP 3.25, HBA 7, HBD 4, PSA 163.69, QED 0.16
Compound (SMILES): NC1=NCN(c2ccc(Cl)cc2)C(N)=N1
InChIKey: ZBPANFPFKDRDTA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 223.67, ALogP 0.75, HBA 5, HBD 2, PSA 80, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1C3
InChIKey: UONIFIXPXUYMNR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 261.37, ALogP 4.87, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2)C1
InChIKey: HZUQKHSZVBGHLH-IZZNHLLZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 510.47, ALogP 5.28, HBA 3, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)SC(c1ccc(F)cc1)C(c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: PXQIHYPEOSFFBY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.59, ALogP 6.36, HBA 5, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): O=C(N1CCc2cc(O)ccc2[C@H]1c1ccc(O)cc1)C(F)(F)F
InChIKey: AMISCVYQYZIUFE-OAHLLOKOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.3, ALogP 3.13, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C(N1CCc2cc(O)ccc2[C@@H]1c1ccc(O)cc1)C(F)(F)F
InChIKey: AMISCVYQYZIUFE-HNNXBMFYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 337.3, ALogP 3.13, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
InChIKey: YOELZIQOLWZLQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram seminal vesicle
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OPVPGKGADVGKTG-NKWVEPMBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Tested for Ac-Asp-[3,4-3H]-Glu-OH hydrolysis inhibitory activity against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.25, ALogP -1.6, HBA 5, HBD 5, PSA 170.1, QED 0.34
Compound (SMILES): c1ccc(CN2CCC(CCNc3noc4ccccc34)CC2)cc1
InChIKey: DZSDRGBLRNZFES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.45, ALogP 4.54, HBA 4, HBD 1, PSA 41.3, QED 0.72
Compound (SMILES): c1ccc(CN2CCC(CNc3noc4ccccc34)CC2)cc1
InChIKey: PMVWXOVLDYBXSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 321.42, ALogP 4.15, HBA 4, HBD 1, PSA 41.3, QED 0.77
Compound (SMILES): c1ccc(CN2CCC(COc3noc4ccccc34)CC2)cc1
InChIKey: OXCFQBATIXKIPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 322.41, ALogP 4.12, HBA 4, HBD 0, PSA 38.5, QED 0.71
Compound (SMILES): CC(C)(C)C1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: PJAVPNAGSFRRMC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 82721 nM (pChEMBL 4.079999923706055)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: WOZRCMBDSXXEAJ-RFQIPJPRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 402.43, ALogP -0.55, HBA 8, HBD 3, PSA 134.63, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC(C)=O)[C@@H]2C(=O)NO)cc1
InChIKey: IISMJBOLNRKABL-JJXSEGSLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.46, ALogP 0.03, HBA 9, HBD 2, PSA 140.7, QED 0.37
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1Cc1ccccc1
InChIKey: OBRMIIBKUGYRAY-ZVTBYLAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 333.48, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1cccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: NAULYXADLNIEES-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: DDEDFIYGQWYHBZ-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 499.45, ALogP 3.73, HBA 7, HBD 0, PSA 89.98, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 0.1096 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1362.65
Compound (SMILES): O=C(O)/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: GEFVNCTULMSKRF-FYTLMZHYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Tested for Ac-Asp-[3,4-3H]-Glu-OH hydrolysis inhibitory activity against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.19, ALogP -0.94, HBA 4, HBD 4, PSA 141, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQCNWXOFRLFZFC-KYJUHHDHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 568.72, ALogP 5.13, HBA 5, HBD 4, PSA 126.31, QED 0.14
Compound (SMILES): CC(C)(C)C1N[C@H](C(=O)NC(Cc2cccc3ccccc23)C(N)=O)CSSC[C@@H](NC(=O)C(N)Cc2cccc(F)c2)C(=O)NC(Cc2cccnc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C1=O
InChIKey: AYTGIPIZQAAKOB-BGRKUYOQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1116.4
Compound (SMILES): C/C(=C\c1cc(C(=O)O)cs1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ZEDKEKWGCXBKCJ-NTEUORMPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity for retinoic acid receptor RAR beta in transcriptional activation assay
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCc1ccccc1
InChIKey: LSTHMGDZXZATNR-XAGPSQNTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 347.5, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(F)c1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: STMYBCNSAXFTCM-PMACEKPBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 507.59, ALogP 0.74, HBA 6, HBD 4, PSA 165.97, QED 0.14
Compound (SMILES): O=C(CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccccc1
InChIKey: CCQXLGALTORBFA-YGHPRADISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.51, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): C#CCN(Cc1ccc2c(c1)C(=O)N[C@H](C)N2)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: IZMPSBUNTXDYIL-RBFZIWAESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.51, ALogP 1.88, HBA 6, HBD 5, PSA 148.07, QED 0.33
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(N2CCc3cc(O)ccc3C2c2ccccc2)cc1
InChIKey: WJZVLVHBFUHGTK-XNTDXEJSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 398.51, ALogP 4.65, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: XDNJRZIUYRZKNY-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 466.38, ALogP 5.12, HBA 5, HBD 2, PSA 70.15, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2CC1CCCCC1
InChIKey: NLFJSBVJHWAUIS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 321.46, ALogP 5.47, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2Cc1ccccc1
InChIKey: GGTCHEADLNJZRX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 315.42, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1c1cccs1)C(F)(F)F
InChIKey: FKFUTYQVRXYTBP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 327.33, ALogP 3.49, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(/C=C/CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: OWNBJKMTBSDGLB-GORDUTHDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 2776 nM (pChEMBL 5.559999942779541)
Descriptors: MW 468.36, ALogP 3.96, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RWRYVPUMPZVZSS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.36, ALogP 4.42, HBA 5, HBD 2, PSA 70.15, QED 0.54
Compound (SMILES): CCOC(=O)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: KUEZQAQZOUTJKW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 410.51, ALogP 3.97, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): O=C(/C=C/N1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: AGTPOONMTANNPL-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 4182 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.33, ALogP 3.92, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ADYQFEKYBQAYOX-WUFINQPMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 631.78, ALogP 4.14, HBA 8, HBD 5, PSA 167.6, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: NDWMYLXWQINBEW-WUFINQPMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Antagonistic activity towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 640.81, ALogP 2.75, HBA 7, HBD 4, PSA 166.93, QED 0.17
Compound (SMILES): N#CCCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: RYUUGRRMHLGIOS-ABZYKWASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 310.44, ALogP 3.75, HBA 3, HBD 1, PSA 47.26, QED 0.86