lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: PFIKYMCZQKTDKR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 283.41, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(=O)ON(/C=C\C(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: ZXLNVZQVDRZNIW-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 340.34, ALogP 3.27, HBA 6, HBD 0, PSA 89.75, QED 0.33
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1cnccn1
InChIKey: FVQGDTGSCXJZRR-MNDPQUGUSA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc2ccccc2c1)c1ccc(F)cc1
InChIKey: BXAZEIUQKBZWHS-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.35, ALogP 4.57, HBA 3, HBD 1, PSA 40.54, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: MLXQNHQZONNKBM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.75, ALogP 3.8, HBA 2, HBD 2, PSA 73.4, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: XEJSORAHFBUZOI-PTGPVQHPSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.56, ALogP 2.56, HBA 10, HBD 5, PSA 137.58, QED 0.26
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3cn(-c4ccccc4)c4ccccc34)CC2)C1=O
InChIKey: SGVMQOUZKGKJHX-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 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.66, ALogP 4.84, HBA 5, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): O=C1N(CCCCN2CCN(c3nsc4cc(Cl)ccc34)CC2)CSC12CCCCC2
InChIKey: BGLIAMFGDBYXHI-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 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.12, ALogP 5.09, HBA 6, HBD 0, PSA 39.68, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIKey: SROHFTOYGFCJAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Escherichia coli AmpC assessed as nitrocefin hydrolysis by UV-Vis spectrophotometry
Measurement: Ki = 10000000 nM (pChEMBL 2)
Descriptors: MW 215.23, ALogP 0.76, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CC(=O)ON(/C=C\C(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1
InChIKey: XNJNIOGSNJYFTB-MSUUIHNZSA-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 371.44, ALogP 5.03, HBA 4, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): CNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: HIXQZUJVMIZJLX-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 439.91, ALogP 1.79, HBA 7, HBD 5, PSA 151.91, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: AXZMLQRFBDPEMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 608.12, ALogP 3.19, HBA 8, HBD 5, PSA 172.06, QED 0.12
Compound (SMILES): O=C(/C=C\N(O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: XEAHNJDZFGRSPM-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.19, ALogP 4.58, HBA 3, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
InChIKey: WNFSGBUJDTYDRC-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 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 313.4, ALogP 3.41, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc2ccc(OC)c3c2c1CCC3CNC(C)=O
InChIKey: IRUVMXDJSRFOOY-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 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 299.37, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1cnccn1
InChIKey: FVQGDTGSCXJZRR-KNTRCKAVSA-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 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CCCC(=O)NCCC1CCc2c(OC)ccc3ccc(OC)c1c23
InChIKey: GBQSWEMPGGYIKG-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 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 341.45, ALogP 4.19, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1cncnc1
InChIKey: IJWRPCVIESFTGA-MNDPQUGUSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1cncnc1
InChIKey: IJWRPCVIESFTGA-KNTRCKAVSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1ccncn1
InChIKey: QJGCTMIWJOKAAL-MNDPQUGUSA-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 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): COC(=O)c1cccc(-c2c(Cl)nc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: GFGNHPOSNOKKFY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.98, ALogP 2.77, HBA 8, HBD 4, PSA 152.19, QED 0.2
Compound (SMILES): COc1ccc2ccc(OC)c3c2c1CCC3CCNC(C)=O
InChIKey: IPPMXJDAIUMTQR-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 313.4, ALogP 3.41, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: ANQBXKZWDGUESC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 530.03, ALogP 3.4, HBA 7, HBD 5, PSA 151.91, QED 0.12
Compound (SMILES): CC(C)(C)C1CCC(Nc2nc(Cl)c(-c3ccccc3)n(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)CC1
InChIKey: DVYIULBOKDTDLP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 549.12, ALogP 5.18, HBA 6, HBD 4, PSA 125.89, QED 0.23
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1ncccn1
InChIKey: NRRRQGIXMAKNPZ-CYVLTUHYSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): O=C(/C=C\NOCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: FTJKWEIBWQXGAH-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 329.4, ALogP 4.77, HBA 3, HBD 1, PSA 38.33, QED 0.29
Compound (SMILES): COc1ccccc1/C(O)=C/C=N/OCc1ccccc1
InChIKey: IHQPWDKXPPUQNN-UBTMQFKDSA-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 283.33, ALogP 3.8, HBA 4, HBD 1, PSA 51.05, QED 0.5
Compound (SMILES): CC(C)(C)/C(O)=C/C=N/OCc1ccccc1
InChIKey: DPRLKWGUZHIDIE-AYMWWVTDSA-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 233.31, ALogP 3.68, HBA 3, HBD 1, PSA 41.82, QED 0.49
Compound (SMILES): Cn1nc(-c2cncs2)c2ccccc2c1=O
InChIKey: KYHISOZRMVLEAX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in human microsome
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 243.29, ALogP 2.06, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NC(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: KCMGFZYIWYWQTG-JVDZYOIDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 623.61, ALogP 0.85, HBA 11, HBD 6, PSA 235.45, QED 0.13
Compound (SMILES): CCCCc1nc2ccc(N3CCCCS3(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LLHXOKABAVERBP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 517.65, ALogP 5.72, HBA 5, HBD 1, PSA 92.5, QED 0.32
Compound (SMILES): CCCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: NJNFSEFCXASIFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.97, ALogP 3.38, HBA 6, HBD 4, PSA 125.89, QED 0.21
Compound (SMILES): CCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: YJCPUDSWNMPWDB-JOMDOPAKSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 608.74, ALogP 2.04, HBA 8, HBD 3, PSA 159.69, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(C=O)CC(F)(F)F)C(C)C
InChIKey: MPOYXHXLFKBIAI-BTNFFQCKSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 648.68, ALogP 2.19, HBA 8, HBD 3, PSA 159.69, QED 0.26
Compound (SMILES): C#CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: AFTBQQXBKRFNFS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.91, ALogP 2.21, HBA 6, HBD 4, PSA 125.89, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC(=O)C(F)(F)F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: RISTVLHHKSEXTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 626.04, ALogP 4.32, HBA 7, HBD 5, PSA 154.99, QED 0.12
Compound (SMILES): CC(=O)Nc1cccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: ZIAJVPWUWWFEKY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 572.07, ALogP 3.78, HBA 7, HBD 5, PSA 154.99, QED 0.14
Compound (SMILES): CN(C)c1cccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: HLXCREKUUBGAKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 558.09, ALogP 3.88, HBA 7, HBD 4, PSA 129.13, QED 0.16
Compound (SMILES): COc1ccc2ccc(OC)c3c2c1CCC3CCNC(=O)C1CC1
InChIKey: UAPZTVJWPDUSRR-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 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 339.44, ALogP 3.8, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCC(=O)NCCC1CCc2c(OC)ccc3ccc(OC)c1c23
InChIKey: NSEAOKKQWABVSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 327.42, ALogP 3.8, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCO)c2=O)cc1
InChIKey: HPWQKHZZVGFCKW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.95, ALogP 1.96, HBA 7, HBD 5, PSA 146.12, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c2=O)cc1
InChIKey: XLIQCRQADHGIPI-GZPFUUSSSA-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 545.09, ALogP 4.54, HBA 6, HBD 4, PSA 125.89, QED 0.24
Compound (SMILES): CC(C)Nc1nc(Cl)c(-c2cccc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: DHQDQOMFUWGNEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.96, ALogP 2.68, HBA 7, HBD 5, PSA 163.19, QED 0.22
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: CFDNUNSOUUFTQO-HPMAGDRPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against [125I]BH-SP binding to neurokinin-1 (NK-1) receptor in human IM-9 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 760.92, ALogP 0.19, HBA 8, HBD 8, PSA 219.49, QED 0.15
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](CO)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: IQEFLVMIHQVSAK-GGAOQEPGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 961.04, ALogP -3.86, HBA 13, HBD 13, PSA 347.61, QED 0.08
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(O)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: NXGGVLXRNBCAHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 480.96, ALogP 2.83, HBA 7, HBD 5, PSA 146.12, QED 0.25
Compound (SMILES): COc1ccc2cccc3c2c1CCC3CCNC(=O)C1CC1
InChIKey: FBPNQPIIJPBUBB-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 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.41, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc2cccc3c2c1C(CCNC(C)=O)CC3
InChIKey: FZECXOJUPOTGGG-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: XVTHVTNFGGJYAA-BHPKKYGCSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 644.77, ALogP 2.81, HBA 8, HBD 3, PSA 159.69, QED 0.23
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: NVAZMCXPFVMSAB-DAHCKQEJSA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 580.69, ALogP 1.51, HBA 8, HBD 3, PSA 159.69, QED 0.3
Compound (SMILES): CCC(=O)NCCC1CCc2c(OC)ccc3cccc1c23
InChIKey: HPIMOPHYMJQSJS-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 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1ncccn1
InChIKey: NRRRQGIXMAKNPZ-XDJHFCHBSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NOASMCANAQBJTR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.66, ALogP 6.75, HBA 7, HBD 1, PSA 90.1, QED 0.24
Compound (SMILES): NC1(C(=O)O)CC1
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)/C=C\N(Cc1ccccc1)OC
InChIKey: QCPSDAMLZJLLQR-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 297.35, ALogP 3.46, HBA 4, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CC(=O)ON(C)/C=C\C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IQYJGTVXJZPYLK-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 295.34, ALogP 3.46, HBA 4, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BZCOMIFWYBGIRV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.6, ALogP 5.37, HBA 6, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: UGSGCKVUPYUJOK-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 739.92, ALogP 2.56, HBA 10, HBD 6, PSA 222.53, QED 0.03
Compound (SMILES): CC(=O)NCc1ccc(C(=O)O)cc1
InChIKey: DSEUUJNFENYHDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 193.2, ALogP 1.02, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: BZNWTXRYYZHACY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 351.41, ALogP 2.8, HBA 3, HBD 4, PSA 116.27, QED 0.49
Compound (SMILES): O=C1NCCC2(CN3CCC2CC3)O1
InChIKey: FDEDSFDFRABOOS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity in rat hippocampi against Nicotinic acetylcholine receptor alpha7; value range is 1000.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 196.25, ALogP 0.58, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PFDSMGZHXAVYKN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.51, ALogP 6.1, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O
InChIKey: RXOKXSSCLCWBFA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.61, ALogP 4.25, HBA 5, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCCCO)c2=O)cc1
InChIKey: UCXIDRXUYGEBNH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.03, ALogP 3.13, HBA 7, HBD 5, PSA 146.12, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCO)c2=O)cc1
InChIKey: OFFAMKJIIYJPIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.97, ALogP 2.35, HBA 7, HBD 5, PSA 146.12, QED 0.16
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)c1ccncn1
InChIKey: QJGCTMIWJOKAAL-KNTRCKAVSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCO)c2=O)cc1
InChIKey: VJGJLSAOJICPME-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.92, ALogP 1.57, HBA 7, HBD 5, PSA 146.12, QED 0.24
Compound (SMILES): CCCN(CCC)CCc1ccc2[nH]c(O)nc2c1
InChIKey: VDIFKCQFOAEDHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity towards Dopamine D1 receptor using [3H]-SCH- 23390 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.37, ALogP 2.93, HBA 3, HBD 2, PSA 52.15, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: FZUZUIFNFGADKM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 731.85, ALogP 4.52, HBA 10, HBD 1, PSA 165.17, QED 0.21
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PYOOJKMTNJGBGV-WGGJGVIXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.61, ALogP 1.53, HBA 10, HBD 5, PSA 206.35, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3O)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: HARFJUSVYNCZOT-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 480.96, ALogP 2.83, HBA 7, HBD 5, PSA 146.12, QED 0.25
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)C3(OC3OC(=O)[C@H](OCc6ccc(C7(C(F)(F)F)N=N7)cc6)C34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O
InChIKey: JJABSUARQICJFK-JEUIAGQCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 638.55, ALogP 1.01, HBA 13, HBD 3, PSA 182.77, QED 0.32
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC(=O)[C@@H]6OC(=O)c3ccc(C(=O)c6ccccc6)cc3)OC4(C(=O)O5)[C@@]12O
InChIKey: HFSFFWWJGUVFIG-NONKOTCCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 632.62, ALogP 1.73, HBA 12, HBD 2, PSA 171.96, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)C3(OC3OC(=O)[C@H](OCc6c(F)c(F)c(N=[N+]=[N-])c(F)c6F)C34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O
InChIKey: OYLSZIBYIFJMIB-HOCFLLHYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 643.5, ALogP 1.32, HBA 12, HBD 3, PSA 206.81, QED 0.08
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: YYSYYVUMMNKUER-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 605.32, ALogP 6.38, HBA 5, HBD 2, PSA 87.97, QED 0.26
Compound (SMILES): O=C1C(Cl)=C(NC2CCc3ccccc32)C(=O)c2ncccc21
InChIKey: QNVSFGNOGHOYKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.77, ALogP 3.19, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCCCC3)c2=O)cc1
InChIKey: PRABLKQOJPKXPH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 493.01, ALogP 3.91, HBA 6, HBD 4, PSA 125.89, QED 0.28
Compound (SMILES): CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)c1ccnnc1
InChIKey: UWEYOZZHKWGKQN-MNDPQUGUSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 299.33, ALogP 2.5, HBA 5, HBD 1, PSA 84.67, QED 0.46
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCC13CC4CC(CC(C4)C1)C3)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: MBJMICIOXKBBHE-ISAPXCMXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 729.78, ALogP 2.65, HBA 11, HBD 6, PSA 235.45, QED 0.12
Compound (SMILES): CC(=O)ON(C)/C=C\C(=O)c1ccc(Cl)cc1
InChIKey: WIWJEZMSGJXUAT-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 253.69, ALogP 2.45, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): COc1ccc(CC2CNC(=O)CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2)cc1
InChIKey: GVBSBXCDBRHMJJ-PBHOPYEPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 595.7, ALogP 2.57, HBA 5, HBD 5, PSA 141.42, QED 0.22
Compound (SMILES): O=C1CC2(CN1)CN1CCC2CC1
InChIKey: UXTQICIVIDYZNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity in rat hippocampi against Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DORWMMMQWARLTH-DMFWGQTKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 609.58, ALogP 0.46, HBA 11, HBD 6, PSA 235.45, QED 0.13
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCC(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QHPOXTWJQVAYGP-UDVSQHOZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 608.64, ALogP 1.77, HBA 10, HBD 5, PSA 206.35, QED 0.14
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BRTGYYMVGGPMTJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 548.7, ALogP 6.73, HBA 6, HBD 3, PSA 113.41, QED 0.19
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(-c3cccs3)c2C1
InChIKey: XQAPPINGDDOWEW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: SOJUIDNAFASXGF-AILGIMQKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 994.19, ALogP -3.61, HBA 14, HBD 14, PSA 437.83, QED 0.02
Compound (SMILES): COCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: IGESUCDLUBWZDL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.95, ALogP 2.22, HBA 7, HBD 4, PSA 135.12, QED 0.2
Compound (SMILES): CCCN(CCC)CCc1ccc2nc(O)c(O)nc2c1
InChIKey: DNYASGKTDDBVRM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity towards Dopamine D1 receptor using [3H]-SCH- 23390 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 2.71, HBA 5, HBD 2, PSA 69.48, QED 0.82
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: HVLJOPVZMQPKIF-JMZZSOILSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.58, ALogP 1.14, HBA 10, HBD 5, PSA 206.35, QED 0.15
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ATOXCRGUCUZPSB-DAUSBESDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.53, ALogP 0.36, HBA 10, HBD 5, PSA 206.35, QED 0.18
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(S(=O)(=O)C(F)(F)F)c2C1
InChIKey: BPEVWFLHQBRSHZ-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 363.45, ALogP 3.96, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ncccc21
InChIKey: TUWOPVCIIBKUQS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 228.03, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): O=C1C(NCCN2CCOCC2)=C(Cl)C(=O)c2ncccc21
InChIKey: LGTBDMBBPVNDSZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCS(=O)(=O)C3)c2=O)cc1
InChIKey: JGPRCWNEFRODOA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 529.02, ALogP 1.76, HBA 8, HBD 4, PSA 160.03, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(Br)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: LJCUTNFSRJBKID-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 543.85, ALogP 3.89, HBA 6, HBD 4, PSA 125.89, QED 0.25
Compound (SMILES): CCCC(=O)NCC1Cc2cccc3cccc1c23
InChIKey: RBHKOXOMHRAMGH-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 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 253.34, ALogP 3.4, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCC(=O)NCC1Cc2cccc3cccc1c23
InChIKey: VBOUBBFDMXCSFH-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 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 239.32, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C1CCC2(CN3CCC2CC3)O1
InChIKey: QRWOYKHLCWIQAV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity in rat hippocampi against Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 181.24, ALogP 0.79, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CSC(C)(C)C2=O)CC1
InChIKey: VDVCCROWWDIMIS-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 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.55, ALogP 2.91, HBA 5, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CCCN(CCC)CCc1ccc2[nH]nnc2c1
InChIKey: FDQPYJACWKLJIS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity towards Dopamine D1 receptor using [3H]-SCH- 23390 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.36, ALogP 2.62, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)C3(OC3OC(=O)[C@H](OCc6ccc(C(=O)c7ccccc7)cc6)C34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O
InChIKey: IUPPHAUUEPOJND-RZWLPKJOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 634.63, ALogP 1.06, HBA 12, HBD 3, PSA 175.12, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: OOSJNIUBUOJOCV-JBOQNHBVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 719.89, ALogP 2.51, HBA 9, HBD 6, PSA 205.46, QED 0.03
Compound (SMILES): COc1cc(C(O)C(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)ccc1O
InChIKey: OCDWWDXGOPSTGL-GHHHVOPSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.5, ALogP 1.06, HBA 6, HBD 4, PSA 125.12, QED 0.56
Compound (SMILES): CO[C@H]1[C@@H](N(C)CC(=O)O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: WKZTVBCDQYBGBO-SZGTYURGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 524.58, ALogP 4.15, HBA 7, HBD 2, PSA 97.96, QED 0.37
Compound (SMILES): CCCN(CCC)CCc1ccc(NC(C)=O)c(NC(C)=O)c1
InChIKey: DQUNPIJLSIFDKT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity towards Dopamine D1 receptor using [3H]-SCH- 23390 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.27, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCCN(CCC)CCc1ccc2[nH]c(S)nc2c1
InChIKey: MLGFPSFWCWQJSM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro binding affinity towards Dopamine D1 receptor using [3H]-SCH- 23390 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.44, ALogP 3.52, HBA 3, HBD 2, PSA 31.92, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CSC3(CCCC3)C2=O)CC1
InChIKey: LFEXUUCTMMYBRV-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.59, ALogP 3.44, HBA 5, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): O=C1NCC2(CN3CCC2CC3)N1
InChIKey: CGCYZMKJIGHAAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity in rat hippocampi against Nicotinic acetylcholine receptor alpha7
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 181.24, ALogP -0.24, HBA 2, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): CCN1CC2(CN3CCC2CC3)OC1=O
InChIKey: KQUSRPOLKRCLQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity in rat hippocampi against Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 210.28, ALogP 0.92, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CC(=O)NCC1Cc2cccc3cccc1c23
InChIKey: MWMUHSCVSNAERX-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 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 225.29, ALogP 2.62, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NC1CC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QKYLAHILVJSRAT-ZBOWUDIFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 621.59, ALogP 0.6, HBA 11, HBD 6, PSA 235.45, QED 0.13
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(S(=O)(=O)C(F)(F)F)c2C1
InChIKey: BPEVWFLHQBRSHZ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 363.45, ALogP 3.96, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CCCCc1nc2ccc(N3CCCCS3(=O)=O)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SQVLPIKGPBGVCG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.68, ALogP 5.2, HBA 7, HBD 1, PSA 109.66, QED 0.29
Compound (SMILES): COc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
InChIKey: XIRFEUQHJWCXCM-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 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.5, ALogP 2.13, HBA 5, HBD 0, PSA 36.02, QED 0.7