lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2CC3=Nc4ccc(F)cc4S(=O)(=O)C3=C(O)C2)cc1OC
InChIKey: KFCYRYCJLCEYAJ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.43, ALogP 4.05, HBA 6, HBD 1, PSA 85.19, QED 0.84
Compound (SMILES): COc1cccc(C2CC3=Nc4ccc(F)cc4S(=O)(=O)C3=C(O)C2)c1
InChIKey: CNJZKFKRTCGDBQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.41, ALogP 4.04, HBA 5, HBD 1, PSA 75.96, QED 0.86
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OC)cc1
InChIKey: HZKLUBCHTUBBKC-ZXAYODBVSA-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: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.67, ALogP 6.87, HBA 4, HBD 3, PSA 105.09, QED 0.09
Compound (SMILES): O=S1(=O)C2=C(O)CC(c3ccc(Cl)cc3Cl)CC2=Nc2ccc(Cl)cc21
InChIKey: ZZQFXVFUSDWTTB-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 428.72, ALogP 5.85, HBA 4, HBD 1, PSA 66.73, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)CCN(Cc1ccc3c(c1)OCO3)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: GPCYFQNZUYGLEL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 472.59, ALogP 4.74, HBA 6, HBD 1, PSA 54.4, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2cc(O)ccc2C(c2ccc(O)cc2)C1
InChIKey: LXRCRKABAIYOCQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.51, ALogP 4.59, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1
InChIKey: RRYREXCAJLJMCL-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 = 14 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: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 9.333 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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 263.34, ALogP 5.19, HBA 2, HBD 1, PSA 25.17, QED 0.6
Compound (SMILES): CC1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGPMJCLTDSPPN-KAHGZSNJSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 374.48, ALogP 2.24, HBA 5, HBD 2, PSA 91.67, QED 0.77
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: LKQDFQLSEHWIRK-UKBVDAKRSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 334.5, ALogP 3.71, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C=CCN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BFXGHOJOXUBCTO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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 V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 100 nM (pChEMBL 7)
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: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
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): C(=C\C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12
InChIKey: ZNARRZNSRNXCPB-KHPPLWFESA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.42, ALogP 4.75, HBA 3, HBD 0, PSA 29.27, QED 0.69
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ncco1
InChIKey: ZPHRCCGTLMXVSK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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 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: 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: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.48, ALogP 5.08, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): O=S1(=O)C2=C(O)CC(c3ccc(Cl)cc3)CC2=Nc2ccc(Cl)cc21
InChIKey: IZEWSPPRYDETGE-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.28, ALogP 5.2, HBA 4, HBD 1, PSA 66.73, QED 0.72
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@@H](CC)Cc1ccc(C(C)(C)C)c(OCCCC)c1
InChIKey: LOLDSTKZCIAOHE-QFOUJXTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.75, ALogP 5.75, HBA 4, HBD 3, PSA 84.58, QED 0.27
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 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: IC50 > 10000 nM (pChEMBL 5)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 122.7 nM (pChEMBL 6.909999847412109)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 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: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.71, ALogP 7.43, HBA 4, HBD 3, PSA 105.09, QED 0.07
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCS(C)(=O)=O)c1)C(C)C
InChIKey: YMPLTFCIOBBXOA-FGQIZKSVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.78, ALogP 4.2, HBA 6, HBD 3, PSA 118.72, QED 0.29
Compound (SMILES): COc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: VFDQMJCSKFAKRY-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 = 8.3 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: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 377.49, ALogP 4.63, HBA 4, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): C=CCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)ccc1C(C)(C)C
InChIKey: CPAGCDHUPIIFQT-KCQQGECQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.73, ALogP 5.38, HBA 4, HBD 3, PSA 84.58, QED 0.24
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: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 55 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: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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 V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): O=C(C1CCC1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: WMCZIGXXBLMNLT-IZZNHLLZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.58, ALogP 4.91, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DJENNRQWYMVEOW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 433.42, ALogP 5.89, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: GMKUSBWKAXHTDE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 400.51, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.67
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 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: IC50 > 10000 nM (pChEMBL 5)
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 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: IC50 > 10000 nM (pChEMBL 5)
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 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: IC50 > 10000 nM (pChEMBL 5)
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: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 207.21, ALogP 0.23, HBA 5, HBD 2, PSA 80, QED 0.69
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(O)c1)C(C)C
InChIKey: MGXVKTGFRCDQAA-BZVKRPRLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.67, ALogP 4.53, HBA 4, HBD 4, PSA 95.58, QED 0.36
Compound (SMILES): Oc1ccc(C2CN(Cc3ccccc3)Cc3cc(O)ccc32)cc1
InChIKey: XAKRCNHCOCHVRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.42, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.75
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)CC(Cc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: CJSNSSCOSAUHJH-XVMDFIFPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 452.68, ALogP 5.33, HBA 3, HBD 3, PSA 75.35, QED 0.38
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 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: IC50 > 10000 nM (pChEMBL 5)
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: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 7.1 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: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.46, ALogP 4.68, HBA 4, HBD 0, PSA 38.5, QED 0.65
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C
InChIKey: PJHHGAVXRVNVSH-SFWWNVFWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.72, ALogP 3.68, HBA 5, HBD 4, PSA 127.67, QED 0.28
Compound (SMILES): Cc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C
InChIKey: NCERWLVJTKFIHR-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 348.49, ALogP 5.29, HBA 3, HBD 0, PSA 29.27, QED 0.63
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.34, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)O)c1)C(C)C
InChIKey: LVJBSCZZFJBUPM-SFWWNVFWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.7, ALogP 4.28, HBA 5, HBD 4, PSA 121.88, QED 0.27
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
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: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 237.69, ALogP 1.14, HBA 5, HBD 2, PSA 80, QED 0.77
Compound (SMILES): CC(=O)C1CCC2C3C[C@H](C)C4=CC(=O)CCC4(C)C3CCC12C
InChIKey: GNFABWAPJFOZSF-SGEGZMIISA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: AAEHNXBQLULMSR-XTEPFMGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.03, ALogP 6.08, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): O=C(c1cccc(Cl)c1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: PMORIAQBJZCUMI-XTEPFMGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.03, ALogP 6.08, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): COc1ccc(-c2ccccc2)c(C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc43)c(Cl)c2)c1
InChIKey: XBABFSDKCCDEJN-VWLOTQADSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
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: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 1772 nM (pChEMBL 5.75)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 279.36, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1)CC(C)C
InChIKey: WOFPCGJFVZCERV-FGQIZKSVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.69, ALogP 5.21, HBA 3, HBD 3, PSA 75.35, QED 0.37
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory concentration required for somatostatin 1 receptor in radioligand binding assay ([125I]Tyr11-SRIF)
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
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: Agonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter 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 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: IC50 > 10000 nM (pChEMBL 5)
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: IC50 = 5660 nM (pChEMBL 5.25)
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: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 631.79, ALogP 8.45, HBA 5, HBD 3, PSA 114.32, QED 0.06
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1)C(C)C
InChIKey: XFDGPYVXJCRQFZ-SFWWNVFWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.67, ALogP 4.82, HBA 3, HBD 3, PSA 75.35, QED 0.43
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](CC)Cc1ccc(C(C)(C)C)cc1
InChIKey: GVTQVJCNZQGOEE-QDBULNLFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.64, ALogP 4.57, HBA 3, HBD 3, PSA 75.35, QED 0.45
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@@H](CC)Cc1ccc(C(C)(C)C)cc1
InChIKey: GVTQVJCNZQGOEE-IUVWEZNMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.64, ALogP 4.57, HBA 3, HBD 3, PSA 75.35, QED 0.45
Compound (SMILES): CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@@H](C)Cc1ccc(C(C)(C)C)cc1
InChIKey: CGYZFWRQCWHXOQ-OCPXOFMESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.61, ALogP 4.18, HBA 3, HBD 3, PSA 75.35, QED 0.5
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), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
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: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
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): O=C(c1ccccc1Cl)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: ZLNRUMMWEGLEMI-AHKZPQOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.03, ALogP 6.08, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: LSXRBLCFKKVJAF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.42, ALogP 5.89, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: UGOMNHAPORMLNW-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 522.33, ALogP 6.11, HBA 2, HBD 1, PSA 32.34, QED 0.45
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 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: IC50 > 10000 nM (pChEMBL 5)
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: IC50 = 2930 nM (pChEMBL 5.53000020980835)
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 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: 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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 340.26, ALogP 5.63, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(CNC(=O)[C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)cc2)cc1
InChIKey: RMGNNXHPIYUFGG-RRPNLBNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake into rat synaptosomes by Serotonin transporter
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 506.05, ALogP 4.63, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)CCc3ccccc3)cc2)C1
InChIKey: OBERAOAVWYIUPL-WUFINQPMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 504.07, ALogP 4.94, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): COc1ccc(C(C(=O)NCCCN2C(C)CCCC2C)c2ccc(OC)cc2)cc1
InChIKey: ZZHWBLLFKUKZAZ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.59, ALogP 4.6, HBA 4, HBD 1, PSA 50.8, QED 0.6
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: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
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: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
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: Inhibitory concentration towards binding of sst2 receptor using [125I]somatostatin as radioligand in Neuro2A cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
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: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 4.36, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccccc3)cc2)C1
InChIKey: JPVMOULOIVQPAA-IZZNHLLZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake into rat synaptosomes by Serotonin transporter
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 476.02, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.52
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: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
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 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: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.76, ALogP 7.66, HBA 6, HBD 4, PSA 148.18, QED 0.02
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1cccc(OCC(=O)OC)c1)C(C)C
InChIKey: OLMQMOJNMDACJI-VLSUOOLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity for human renin at pH 7.2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.62, ALogP 3.07, HBA 6, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): CC1(C)CC2=Nc3ccc(Cl)cc3S(=O)(=O)C2=C(O)C1
InChIKey: FEEWYUPKOVMNJO-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.79, ALogP 3.79, HBA 4, HBD 1, PSA 66.73, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2CC(=O)N3[C@H](c4cccnc4)SC[C@@H]23)c1
InChIKey: LQQDSMJCYIHUKL-CZSZKKDXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 443.53, ALogP 3.91, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: OTMPOVZNMVTURI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 336.5, ALogP 5.14, HBA 3, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)Cc1ccccc1
InChIKey: ZYYUCBOQWQTQNQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.43, ALogP 3, HBA 2, HBD 1, PSA 32.34, QED 0.82
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1442.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ITPYKLVUHMGBBT-UHFFFAOYSA-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: IC50 > 10000 nM (pChEMBL 5)
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 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: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.75, ALogP 7.89, HBA 5, HBD 3, PSA 114.32, QED 0.08