lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([O-])c1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: DFLXRSPUHYIQCD-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 365.84, ALogP 2.73, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)NCCOC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: ICWGWZNJTJKESB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 652.77, ALogP 5.14, HBA 8, HBD 2, PSA 109.97, QED 0.15
Compound (SMILES): CCCCCCNC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(NC(=O)CCC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: OJWVDKCOGMRFNT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 678.85, ALogP 7.07, HBA 7, HBD 2, PSA 100.74, QED 0.1
Compound (SMILES): CN(O)/C=C(\C(=O)c1ccccc1)c1ccccc1
InChIKey: WVCWTLPPBJXHJK-QINSGFPZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 253.3, ALogP 3.23, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): Clc1cc(Cl)c2c(c1)CC1(CC2)CN=CN1
InChIKey: JVXCQBZATLABHQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 255.15, ALogP 2.85, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)NC4CCCC4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: DCLRIOIGKNCEAU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 662.81, ALogP 6.44, HBA 7, HBD 2, PSA 100.74, QED 0.15
Compound (SMILES): CCCCCCCCCCN(O)/C=C\C(=O)c1ccc(F)cc1
InChIKey: PXEAGODEGFZTOR-PEZBUJJGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.44, ALogP 5.35, HBA 3, HBD 1, PSA 40.54, QED 0.24
Compound (SMILES): O=C(/C=C\N(O)Cc1ccccc1)c1ccncc1
InChIKey: MTRQEIQRPHZYOL-FLIBITNWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.29, ALogP 2.67, HBA 4, HBD 1, PSA 53.43, QED 0.51
Compound (SMILES): O=C(/C=C\N(O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VESLYKKWHUAWBA-KHPPLWFESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.3, ALogP 3.18, HBA 5, HBD 1, PSA 83.68, QED 0.38
Compound (SMILES): COc1ccc(C(=O)/C=C\N(C)O)cc1
InChIKey: HZQSQOARLPKHAY-FPLPWBNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 207.23, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CN(O)/C=C\C(=O)c1ccc(Cl)cc1
InChIKey: SSSLQRZRFZBYPW-SREVYHEPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 211.65, ALogP 2.36, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccccc1)c1ccncn1
InChIKey: SGRLAPQXGWRRMC-JZJYNLBNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CN(C)CCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: YKSYEOFSIXFDCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.02, ALogP 2.53, HBA 7, HBD 4, PSA 129.13, QED 0.18
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)NCC1CCNCC1
InChIKey: SRGBWECSJYBARW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.01, ALogP 3.33, HBA 6, HBD 3, PSA 88.05, QED 0.44
Compound (SMILES): O=C1/C(=C\N(O)Cc2ccccc2)CCc2ccccc21
InChIKey: YWDAIBWTUWDDEM-SSZFMOIBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 279.34, ALogP 3.59, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(N3CCC3)c2=O)cc1
InChIKey: MDHQLUAMXGLVQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 2.37, HBA 6, HBD 3, PSA 117.1, QED 0.38
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccnnc1)c1cccc(C(F)(F)F)c1
InChIKey: ATVVPDIARSXVPM-JJIBRWJFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 381.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.67, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3C(=O)CSC3(C)C)CC2)c1
InChIKey: HQOFCIQVUAGMFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 361.56, ALogP 3.21, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CN(C)C)c3Cl)cccn2c1Br
InChIKey: YLNASYHTPOFYSX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 557.28, ALogP 3.93, HBA 6, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: IXWBIKWOTKPVPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 466.97, ALogP 2.71, HBA 6, HBD 4, PSA 125.89, QED 0.27
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1cccnc1)C2.[Na+]
InChIKey: QMAJKOOIZCEZJY-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.41, ALogP 1.4, HBA 4, HBD 2, PSA 96.36, QED 0.82
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
InChIKey: PSVPDTKUYKVHTK-IKSGPKDYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 672.64, ALogP 3.53, HBA 13, HBD 5, PSA 178.23, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3ccccc3)c2=O)cc1
InChIKey: POBRKUJXLKRHCP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 500.99, ALogP 3.78, HBA 6, HBD 4, PSA 125.89, QED 0.21
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: LHKURPBPPIVWQA-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 393.89, ALogP 3.05, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)NCc1nc2ccccc2[nH]1
InChIKey: OZGPDYUJEDJDAL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513, ALogP 4.41, HBA 6, HBD 3, PSA 104.7, QED 0.27
Compound (SMILES): O=C(NCC1Cc2cccc3cccc1c23)C1CC1
InChIKey: DWNXAHDCKSGQEP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 251.33, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc2cccc3c2c1C(CNC(C)=O)CC3
InChIKey: CKDRYPAKQOQDCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CN(C)CCNc1nc(Cl)c(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: KNWGESDAEULNCZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.01, ALogP 1.42, HBA 9, HBD 6, PSA 192.45, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)c(Cl)nc(NCCCO)c2=O)cc1
InChIKey: FAABUMQYPNKQOX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 527.97, ALogP 1.24, HBA 9, HBD 7, PSA 209.44, QED 0.08
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2ncn(CC#CCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
InChIKey: VMFFMDRDAJWSKJ-FVTPLQJKSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 556.4, ALogP -0.37, HBA 13, HBD 5, PSA 178.23, QED 0.24
Compound (SMILES): COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1
InChIKey: JBZIZENFALHCSQ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease expressed in Escherichia coli
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 690.77, ALogP 3.44, HBA 10, HBD 2, PSA 152.14, QED 0.21
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCc3ccccc32)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: JSLHBHTXPPJVJD-NSJWYPEYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 663.78, ALogP 2.02, HBA 9, HBD 3, PSA 180, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCN)c2=O)cc1
InChIKey: ACUBJIDFQDSSGJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 481.99, ALogP 2.31, HBA 7, HBD 5, PSA 151.91, QED 0.16
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1cccs1)C2.[Na+]
InChIKey: CUDFYYPAVFJLNW-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.45, ALogP 2.07, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc3ccccc3c1)C2.[Na+]
InChIKey: PCNWIAORZRRLPQ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.48, ALogP 3.16, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cc1
InChIKey: LCUWMESZRJBSMN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.57, ALogP 3.17, HBA 6, HBD 4, PSA 125.89, QED 0.2
Compound (SMILES): CC(=O)ON(C)/C=C\C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: BSVIFJORVIYBRS-SEYXRHQNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.36, ALogP 3.37, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): CN([O-])/C=C\C(=O)c1ccc(OCc2ccccc2)cc1.[Na+]
InChIKey: GWCTWDKMKGZASJ-AFEZEDKISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.33, ALogP 3.28, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1
InChIKey: JUJPKFNFCWJBCX-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.18, ALogP 2.34, HBA 6, HBD 2, PSA 89.71, QED 0.77
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCN3CCOCC3)c2=O)cc1
InChIKey: PLUQVRVSRRXWFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 524.03, ALogP 1.91, HBA 8, HBD 4, PSA 138.36, QED 0.24
Compound (SMILES): O=C(O)c1nc2cc(Cl)c(Cl)cc2nc1O
InChIKey: LWFDMVFVKWWYFN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.05, ALogP 2.34, HBA 4, HBD 2, PSA 83.31, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
InChIKey: KARSQFDNXAMHMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.5, ALogP 2.43, HBA 4, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2CSC(C)(C)C2=O)CC1
InChIKey: XTVSAOCUGHTFMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 361.56, ALogP 3.21, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CCCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: VLSUVGDMNOEOLO-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 407.92, ALogP 3.44, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)O2.[Na+]
InChIKey: KMKSMTRLTZEJQK-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 381.84, ALogP 2.25, HBA 4, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)NC(CC)CC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: LNRZLOCRAANHBI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 664.83, ALogP 6.68, HBA 7, HBD 2, PSA 100.74, QED 0.13
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc([N+](=O)[O-])cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: MAEVTULPRYEOKV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human gonadotropin-releasing hormone (hGnRH) receptor expressed in HEK293 cells using des-Gly10[125I-Tyr,5DLeu,6NMeLeu,7Pro9-NEt]GnRH radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 568.61, ALogP 5.67, HBA 8, HBD 0, PSA 99.09, QED 0.12
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)NCCCn1ccnc1
InChIKey: HHZNYTBNPBZVRC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491, ALogP 3.62, HBA 7, HBD 2, PSA 93.84, QED 0.31
Compound (SMILES): COc1ccc2cccc3c2c1C(CCNC(C)=O)C3
InChIKey: WGZSPGSXLCATST-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccccc1)c1cncnc1
InChIKey: MAMGSMDPBKTNTA-JZJYNLBNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
InChIKey: FKNVITRGGGMBSI-FVTPLQJKSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 560.43, ALogP 0.41, HBA 13, HBD 5, PSA 178.23, QED 0.22
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(CC3CCCC3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIKey: INLVINXKEMMCOO-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 643.85, ALogP 7.02, HBA 6, HBD 2, PSA 106.5, QED 0.16
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(CC3CCCCC3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIKey: JWDIBTNKCVIDHM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 657.88, ALogP 7.41, HBA 6, HBD 2, PSA 106.5, QED 0.16
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIKey: QSNJCJGBMAHIQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.53, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): Cc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: VJQFUBOLPKNJHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.95, ALogP 2.46, HBA 6, HBD 4, PSA 125.89, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCCC2=O
InChIKey: BHVLZDJJLSBOHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 270.37, ALogP 3.17, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCCCCS(=O)(=O)NCC1Cc2ccc(CC(=O)[O-])cc2C1.[Na+]
InChIKey: IMCLYGLVOGUNQN-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 339.46, ALogP 2.14, HBA 3, HBD 2, PSA 83.47, QED 0.68
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)C1CCCCC1)C2.[Na+]
InChIKey: RWZSPHQCQNVVDO-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 351.47, ALogP 2.28, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): COc1cccc2c1CCC1(CN=CN1)C2
InChIKey: YTCVRHOTCDVIGI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 216.28, ALogP 1.55, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C
InChIKey: KTMGUHOUDWBEQT-PCMUPDFDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 774.87, ALogP -0.12, HBA 10, HBD 7, PSA 266.71, QED 0.08
Compound (SMILES): CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)c([N+](=O)[O-])cc1-2
InChIKey: YAMDMBCFVXPSBZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 366.72, ALogP 2.3, HBA 8, HBD 2, PSA 136.59, QED 0.48
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccc(C)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc(OC)c1
InChIKey: CFLHTHQGMRHKLV-QQGWDPLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 700.84, ALogP 6.04, HBA 7, HBD 3, PSA 124.46, QED 0.15
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc(OC)c1
InChIKey: AKQVVKQZOJNELV-PASMDFPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 2.511 nM (pChEMBL 8.600000381469727)
Descriptors: MW 687.8, ALogP 5.13, HBA 8, HBD 3, PSA 137.35, QED 0.16
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(C)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4Br)cc3OC)c2c1
InChIKey: QTMUZNLCVGMMFI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 640.6, ALogP 6.05, HBA 6, HBD 2, PSA 106.5, QED 0.21
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(C)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4Cl)cc3OC)c2c1
InChIKey: SGTQWPHVRAFBRC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 596.15, ALogP 5.94, HBA 6, HBD 2, PSA 106.5, QED 0.22
Compound (SMILES): Nc1nc(OCc2ccccc2)c2nnn(CCO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c2n1
InChIKey: KDORJILFFILPGX-GPVMHJBSSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.44, ALogP -1.8, HBA 13, HBD 5, PSA 191.12, QED 0.26
Compound (SMILES): C/C(=N/O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N\O)c3)S2(=O)=O)c1
InChIKey: FLCNWWNUGQKUHZ-VRSCTURYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease expressed in Escherichia coli
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 688.8, ALogP 4.26, HBA 10, HBD 4, PSA 164.72, QED 0.1
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1cccc3ccccc13)C2.[Na+]
InChIKey: SELKHOGQDWWPNX-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 395.48, ALogP 3.16, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCN)c2=O)cc1
InChIKey: GNRDXVUGTIYDJV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.96, ALogP 1.92, HBA 7, HBD 5, PSA 151.91, QED 0.17
Compound (SMILES): O=C([O-])CCCCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: QAHONMLYLBARTB-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.95, ALogP 3.83, HBA 3, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CN(C)CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: WQIHEHKDRLQNNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.99, ALogP 2.14, HBA 7, HBD 4, PSA 129.13, QED 0.26
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2CSCC2=O)CC1
InChIKey: TZUNRCMCHCTVRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 333.5, ALogP 2.43, HBA 4, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)ccc3cccc1c23
InChIKey: XXKKFOXRLNKBFZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc(-c2ccccc2)cc1)C1CC1
InChIKey: QYPITKAGOUDGJG-SEYXRHQNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.37, ALogP 4.04, HBA 3, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cnccn1
InChIKey: KNSWOXORMWQLOT-XQNSMLJCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CN(O)/C=C\C(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: BMKXEQCGWXODSO-LUAWRHEFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 2.68, HBA 5, HBD 1, PSA 62.66, QED 0.5
Compound (SMILES): C/C(=C/N(C)O)C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: VOQPQTCXPBXJFA-OWBHPGMISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.35, ALogP 3.67, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(CC(C)C)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIKey: PRJFWHUFTFTSFX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 617.81, ALogP 6.49, HBA 6, HBD 2, PSA 106.5, QED 0.18
Compound (SMILES): CSc1sc(C(=O)NN)c2c1C(O)CCC2
InChIKey: GUHZRKQRQAMTPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 258.37, ALogP 1.44, HBA 5, HBD 3, PSA 75.35, QED 0.32
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCC/C2=N/OC
InChIKey: ZCFWTKKNQLHEQX-ZROIWOOFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.42, ALogP 3.33, HBA 6, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): CN(O)/C=C\C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: NPTNJRZYXKLPAA-QXMHVHEDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 283.33, ALogP 3.28, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CCc1c(N(O)/C=C\C(=O)c2ccc3ccccc3c2)ccc2ccccc12
InChIKey: UEENXJCCJYWOSD-NXVVXOECSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.45, ALogP 6.15, HBA 3, HBD 1, PSA 40.54, QED 0.26
Compound (SMILES): O=C(/C=C\N(O)c1ccccc1)c1ccc2ccccc2c1
InChIKey: MVTCCYCMYIOOPQ-SEYXRHQNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 289.33, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCCC2O
InChIKey: RBCWUWDOOSYVAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 272.39, ALogP 3.02, HBA 5, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: VLSWNCNHLJXEJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.5, ALogP 5.84, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)Cc1ccccc1)C2.[Na+]
InChIKey: KEUJCRZAXZFLPV-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.45, ALogP 2.15, HBA 3, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCC1(CN=CN1)C2
InChIKey: YSSOIVRDCKNHKM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 216.28, ALogP 1.55, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CC1(CC2)CN=CN1
InChIKey: PCMFDIVLXLOWGP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 216.28, ALogP 1.55, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CCCc1cn(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(C(=O)NCC(C)C)ccc12
InChIKey: DESOABOUDRXTSU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes using [3H]LTD4 as radio ligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.7, ALogP 5.16, HBA 6, HBD 2, PSA 106.5, QED 0.26
Compound (SMILES): Nc1nc(N[C@@H]2CCC[C@H]2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PXPWOYNKXVZDHY-SMKPNTNISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.38, ALogP -1.65, HBA 11, HBD 6, PSA 171.8, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FERNSXAXPLJRJD-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.43, ALogP 1.2, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c([N+](=O)[O-])c1
InChIKey: UWQKSXFJZSTDPS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.89, ALogP 4.36, HBA 7, HBD 1, PSA 115.61, QED 0.36
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: MKIPKEANVGLYQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.46, ALogP 4.08, HBA 3, HBD 1, PSA 56.41, QED 0.65
Compound (SMILES): Cc1cccc2c(C3=CCN(CCCCCN4C(=O)c5ccccc5C4=O)CC3)c[nH]c12
InChIKey: RUNHZSVFEKDKRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.55, ALogP 5.03, HBA 3, HBD 1, PSA 56.41, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)NC1CC1
InChIKey: NCOOUEIQXVWKTO-QPJJXVBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 205.23, ALogP 2.12, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: XELPZHYUDKTNLZ-LQWHRVPQSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 527.54, ALogP 1.93, HBA 6, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(CCc3ccc(Cl)cc3)c2OC)C1
InChIKey: NWSXNSLKBWYNLE-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.01, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIKey: LLVTYRPZDHIEDE-FHWLQOOXSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.56, ALogP 3.39, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: GYPZKPCPQHCARI-VWNXMTODSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.53, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: MBMKBYGCQNWXCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.52, ALogP 4.72, HBA 3, HBD 1, PSA 56.41, QED 0.45
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIKey: PHZXUKHBCDQECD-PVINZEOUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: VURPIGYSDZFRHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.51, ALogP 4.86, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccccc5)cc4)c3Cl)c2n1
InChIKey: FCQLMFHZIIBJMD-XSFVSMFZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 653.57, ALogP 7.47, HBA 5, HBD 2, PSA 100.63, QED 0.15
Compound (SMILES): CCOC(=O)CSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: XCOXOTJHYIPVBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.44, ALogP 3.1, HBA 7, HBD 0, PSA 69.67, QED 0.58
Compound (SMILES): CCCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: HCROBYJGELKPTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.46, ALogP 4.34, HBA 5, HBD 0, PSA 43.37, QED 0.45
Compound (SMILES): CN(O)/C=C\C(=O)Sc1ccc2ccccc2c1
InChIKey: LZPXLFGRWLNKMC-HJWRWDBZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 259.33, ALogP 3.29, HBA 4, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
InChIKey: XCKWRUGRUFVXGC-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 592.48, ALogP 5.57, HBA 6, HBD 2, PSA 113.52, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1C
InChIKey: UHTNKHARCXSTEU-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): O=C(O)c1cc2ccccc2n1Cc1ccccc1
InChIKey: DMMXSSBHARRUHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 251.29, ALogP 3.39, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): O=C(O)c1cc2ccccc2n1Cc1cccc(Cl)c1
InChIKey: CVPGDWLGSKSTNB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 285.73, ALogP 4.04, HBA 2, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2n1Cc1ccccc1Cl
InChIKey: RSATUWQHBCSZIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 320.18, ALogP 4.69, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccco2)cc(C(C)C)c1OCC(F)F
InChIKey: IIGXFBSZCFYBHM-JCBBLABWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.46, ALogP 6.7, HBA 3, HBD 1, PSA 59.67, QED 0.36
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
InChIKey: DVYKPLHNGRWMAH-JCBBLABWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 432.53, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): COC(=O)c1cc(OCC2=CC(OC)CC=C2OC)ccc1O
InChIKey: KGBUGQNGTLMMHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R Tyrosine kinase (TK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 2.43, HBA 6, HBD 1, PSA 74.22, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1
InChIKey: RWJSAWKMDZHKOP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity against human chymase
Measurement: IC50 = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 395.89, ALogP 4.45, HBA 5, HBD 1, PSA 72.47, QED 0.66