lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl
InChIKey: RCTFZAMYKGBOOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): Cl.c1ccc(CCCN2C3CCC2CN(CCOC(c2ccccc2)c2ccccc2)CC3)cc1
InChIKey: QDRRSXILZLLSMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.66, ALogP 5.96, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)CC2.Cl
InChIKey: OZQBZVPJNWRAPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 350.51, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CN1CCC(Cc2ccccc2)CC1.Cl
InChIKey: SHXJNNRELCLZLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.3, ALogP 2.57, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cl.O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: YKLHUAOXJHVGPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.44, ALogP 4.38, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): Cl.NCCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: WPWOYFVVSZQSOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.22, ALogP -0.35, HBA 4, HBD 2, PSA 80.88, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc(F)cc2)CC1.Cl.Cl
InChIKey: MYSUZFDCNWSOGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 208.28, ALogP 1.57, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): CN1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1.Cl.Cl
InChIKey: LBMNDSIGVBSWJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP -0.06, HBA 5, HBD 1, PSA 61.34, QED 0.86
Compound (SMILES): Cl.O=c1[nH]c2ccccc2c(=O)n1CCN1CCCCC1
InChIKey: DKVMEJDOMJFUNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 1.18, HBA 4, HBD 1, PSA 58.1, QED 0.91
Compound (SMILES): CN(C)c1ccc2cc(S(=O)(=O)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)ccc2n1.Cl
InChIKey: INHZFMSUPZINSF-XJECQEBCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 756.97, ALogP 3.27, HBA 9, HBD 4, PSA 155.41, QED 0.17
Compound (SMILES): Cl.N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CC=CCC2)o1
InChIKey: BOMZDJSDLBQLDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 352.44, ALogP 1.3, HBA 7, HBD 2, PSA 91.26, QED 0.43
Compound (SMILES): COC1CCCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)C1.Cl
InChIKey: PQNQNPLSUYDXDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.48, ALogP 1.14, HBA 8, HBD 2, PSA 100.49, QED 0.51
Compound (SMILES): CNC(NCCNCc1ccc(CN2CCCCC2)o1)=C(C#N)C#N.Cl
InChIKey: HJMOFZABLUVYSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.45, ALogP 1.42, HBA 7, HBD 3, PSA 100.05, QED 0.46
Compound (SMILES): Cl.N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCCC2)o1
InChIKey: LKNYCTKGLJWUGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.49, ALogP 1.91, HBA 7, HBD 2, PSA 91.26, QED 0.56
Compound (SMILES): CCN(CC)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.Cl
InChIKey: JZBKDKKQAKTWDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.45, ALogP 1.37, HBA 7, HBD 2, PSA 91.26, QED 0.52
Compound (SMILES): Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2cccc3c2C(CCC3)C1
InChIKey: AZVOYFFQRUFUCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.59, ALogP 4.45, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): Cl.c1ccc(CCN2CCc3cccc4c3C(CCC4)C2)cc1
InChIKey: OQVVPXOWTLPWQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.44, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): C=CCN1CCc2c(OC)ccc3c2C(CCC3)C1.Cl
InChIKey: DTOMECNDDHGZQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 257.38, ALogP 3.16, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN1CCc2cccc3c2C(CCC3)C1.Cl
InChIKey: RGMNVLBFWVCIJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 229.37, ALogP 3.37, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCN1CCc2cccc3c2C(CCC3)C1.Cl
InChIKey: IFBJGIUZCFBSRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 215.34, ALogP 2.98, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C=CCOc1ccc2c3c1CCN(C)CC3CCC2.Cl
InChIKey: XQNGAVFGMLQQDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.38, ALogP 3.16, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN1CCc2c(O)ccc3c2C(CCC3)C1.Cl
InChIKey: RHUIDMFDAJQVOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 217.31, ALogP 2.3, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): COc1ccc2c3c1CCN(C)CC3CCC2.Cl
InChIKey: GLTXUFSHLMLNSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 231.34, ALogP 2.6, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc2c3c1CN(C)CC3CCC2.Cl
InChIKey: QVCLLYMUSRUGEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 217.31, ALogP 2.56, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc2c3c1CN(C)CCC3CCC2.Cl
InChIKey: IFMMMXFMVOWKNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 231.34, ALogP 2.95, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CCc2c[nH]c3cccc(c23)C1.Cl
InChIKey: AJYJDDMEIYADKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 186.26, ALogP 2.16, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): COc1ccc2c3c1CCN(C)C3CCC2.Cl
InChIKey: UCVQWFXXZWROOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 217.31, ALogP 2.56, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN1CCc2cccc3c2C(CCC3)C1.Cl
InChIKey: HBYAAWPQAGZGCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 201.31, ALogP 2.59, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CN1CCc2cccc3c2[C@H](CCC3)C1.Cl
InChIKey: HBYAAWPQAGZGCE-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 201.31, ALogP 2.59, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2ccccc2CC1
InChIKey: VFVSERAKBSURSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.52, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(Cn2ccnc2)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: HJRUVIXVMHLWIA-DIRYEVLESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.43, ALogP 3.28, HBA 9, HBD 1, PSA 129.08, QED 0.31
Compound (SMILES): CN1CCc2cccc3c2C(CCCC3)C1.Cl
InChIKey: LUXBYUMOHGSHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 215.34, ALogP 2.98, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): C=CCN1CCc2cccc3c2C(CCC3)C1.Cl
InChIKey: XMEJCBWODQPIRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 227.35, ALogP 3.15, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1CCc2cccc3c2[C@@H](CCC3)C1.Cl
InChIKey: HBYAAWPQAGZGCE-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 201.31, ALogP 2.59, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): Cl.c1cc2c3c(c1)CCNCC3CCC2
InChIKey: CRRAFLIRVJHLQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 187.29, ALogP 2.25, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: PQQRHVTWLKCQCX-QUABFQRHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 468.51, ALogP 4.45, HBA 9, HBD 1, PSA 129.08, QED 0.27
Compound (SMILES): CCO/C(O)=C1\C(COCc2ccncc2)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: BEQHJRJPYIQUQD-HDPAMLMOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.48, ALogP 4, HBA 9, HBD 1, PSA 133.38, QED 0.25
Compound (SMILES): CCO/C(O)=C1\C(COc2ccncc2)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: RHCAIGQILIGHBW-FKWCIMQXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.45, ALogP 3.86, HBA 9, HBD 1, PSA 133.38, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(C)N=C(CCn2ccnc2)/C(=C(/O)OCC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: GQNBHRIKRUIUMU-FKWCIMQXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.48, ALogP 4.06, HBA 9, HBD 1, PSA 129.08, QED 0.26
Compound (SMILES): CCO/C(O)=C1\C(COCCc2ccncc2)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: YATOLVHRXGKIDE-PHEASTCWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 481.51, ALogP 4.04, HBA 9, HBD 1, PSA 133.38, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(CCn2ccnc2)N=C(CCn2ccnc2)/C(=C(/O)OCC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: SAUQRSISCISCEE-DVNIKIMTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 534.57, ALogP 4.33, HBA 11, HBD 1, PSA 146.9, QED 0.16
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(Cn2ccnc2)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: JYXVJTCPBFJBJV-HDPAMLMOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 492.49, ALogP 3.16, HBA 11, HBD 1, PSA 146.9, QED 0.21
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: JPGPXEFUHJBEDE-UXJRWBAGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.43, ALogP 3.28, HBA 9, HBD 1, PSA 129.08, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)N=C(Cn2ccnc2)/C(=C(/O)OCC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: AFXSQCCHBQBVDS-QPNALZDCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.46, ALogP 3.67, HBA 9, HBD 1, PSA 129.08, QED 0.29
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: NUXLHHVQKDEQGM-QUABFQRHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.48, ALogP 4.06, HBA 9, HBD 1, PSA 129.08, QED 0.28
Compound (SMILES): COC(=O)C1=C(C)N=C(Cn2ccnc2)/C(=C(/O)OC)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: RQBBOZWTLMWUFE-KPJFUTMLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 412.4, ALogP 2.89, HBA 9, HBD 1, PSA 129.08, QED 0.33
Compound (SMILES): COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12.Cl
InChIKey: BSZAYAHSZXNOJI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 10128 nM (pChEMBL 4.99399995803833)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): Cc1ccc(C2CCCc3cncn32)cc1.Cl
InChIKey: HOHYJKICUCYRCV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 212.3, ALogP 3.12, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(C2CCCc3cncn32)cc1.Cl
InChIKey: CMBFJHOTPSRLIF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 270.33, ALogP 2.99, HBA 4, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): Cl.N#Cc1ccc(C2CCc3cncn32)cc1
InChIKey: JIYDZMWXHANGSQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 209.25, ALogP 2.29, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): Brc1ccc(C2CCCc3cncn32)cc1.Cl
InChIKey: DAINDROYWUCDAS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 277.17, ALogP 3.57, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): CNNC.Cl.Cl
InChIKey: WLDRFJDGKMTPPV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 60.1, ALogP -0.66, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)NC(=O)c1ccc(C(=O)O)nc1.Cl
InChIKey: FZKBQSIUTZGZPZ-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.28, ALogP 0.25, HBA 5, HBD 2, PSA 113.43, QED 0.81
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(C(=O)O)nc1.Cl
InChIKey: MHCPCWSARAHEPA-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 244.23, ALogP -0.53, HBA 5, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Potentiation of human GlyR-alpha1 expressed in Xenopus laevis oocytes assessed as induction of glycine-activated currents after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.51, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I
InChIKey: TYYBFXNZMFNZJT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1268.88
Compound (SMILES): Nc1cc(-c2cccnc2)c[nH]c1=O
InChIKey: LHWAVCJDVQZDFB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 125200 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(=O)NCCCS(=O)(=O)O
InChIKey: AFCGFAGUEYAMAO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.21, ALogP -0.6, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey: HYPPXZBJBPSRLK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 12.37 nM (pChEMBL 7.909999847412109)
Descriptors: MW 452.6, ALogP 5.48, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
InChIKey: VQODGRNSFPNSQE-CXSFZGCWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.45, ALogP 2.01, HBA 6, HBD 4, PSA 141.36, QED 0.46
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells assessed as inhibition of DNA binding domain of AR measured by enhanced green fluorescent protein transcriptional (eGFPT) assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIKey: BDBMLMBYCXNVMC-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: PPXLVGBVOZLEIW-ITQXDASVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1322.5
Compound (SMILES): CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
InChIKey: WRCHFMBCVFFYEQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.81, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIKey: WPVFJKSGQUFQAP-GKAPJAKFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.37, ALogP -1.44, HBA 10, HBD 4, PSA 171.37, QED 0.41
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1
InChIKey: WXFIGDLSSYIKKV-RCOVLWMOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
InChIKey: IOYZYMQFUSNATM-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 511.82, ALogP 8.05, HBA 4, HBD 0, PSA 38.25, QED 0.12
Compound (SMILES): NCCc1cc[nH]n1
InChIKey: JXDFEQONERDKSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
InChIKey: ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 317.5, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: XZSMZRXAEFNJCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.6, ALogP 3.88, HBA 6, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
InChIKey: CHQOEHPMXSHGCL-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes in presence of 100 uM carbachol by scintillation counting method
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.52, ALogP 3.66, HBA 1, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: VXKHXGOKWPXYNA-PGBVPBMZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1311.47
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIKey: ANGKOCUUWGHLCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 318.44, ALogP 2.46, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
InChIKey: SKYSRIRYMSLOIN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 2.18, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): CCOP(=O)(OCC)SCC[N+](C)(C)C
InChIKey: BJOLKYGKSZKIGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.33, ALogP 2.61, HBA 4, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
InChIKey: MJFJKKXQDNNUJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 309.48, ALogP 5.02, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN[C@H]1CCC2N=C(N)SC2C1
InChIKey: FBDPRQPQWAADRA-UEJVZZJDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 213.35, ALogP 1.34, HBA 4, HBD 2, PSA 50.41, QED 0.74
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
InChIKey: HDZAQYPYABGTCL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 502.75, ALogP 8.24, HBA 0, HBD 0, PSA 0, QED 0.16
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
InChIKey: NPRHVSBSZMAEIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.53, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): CC1(C)CCSc2ccc(C#Cc3ccc(C(=O)O)cn3)cc21
InChIKey: IQIBKLWBVJPOQO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at their previously determined Km values (CYP2C8: paclitaxel, 4 μM; CYP2C9: diclofenac, 5 μM; CYP3A4: midazolam, 0.5 μM). Incubations contained 0.1 mg/mL human liver microsomes, 3 mM MgCl2, probe substrate and various concentrations of inhibitor (12-point IC50 curve) in 100 mM potassium phosphate buffer (pH 7.4). Concentrations of organic solvents were kept to <1% (v/v). All incubations were pre-incubated at 37° C. for 5 minutes prior to addition of 1 mM NADPH (final concentration). Incubations were stopped after 5 (CYP3A4) or 15 minutes (CYP2C8 and CYP2C9) with one volume (v/v) of ice-cold acetonitrile containing 0.1 μM tolbutamide as an internal standard. All samples were vortexed and centrifuged prior to LC-MS/MS analysis.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.42, ALogP 3.95, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: WWSWYXNVCBLWNZ-QIZQQNKQSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Agonist activity at human prostaglandin FP receptor expressed in CHO cells assessed as increase in intracellular calcium level by Fura 2-AM dye based fluorescence assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 458.47, ALogP 3.56, HBA 5, HBD 4, PSA 107.22, QED 0.3
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: XWLXKKNPFMNSFA-HGQWONQESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Mus musculus
UniProt: Q01815
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mouse ventricular myocytes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.59, ALogP 4.11, HBA 5, HBD 3, PSA 104.06, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WXURHACBFYSXBI-GQKYHHCASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.46, ALogP 1.84, HBA 5, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): Nc1nc(=O)c2ncn([C@H]3C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c2[nH]1
InChIKey: CQCAEOCIDCCJDQ-RQJHMYQMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP by heteropolymeric DNA polymerase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.2, ALogP 0.16, HBA 11, HBD 6, PSA 249.41, QED 0.21
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl
InChIKey: DWKVCQXJYURSIQ-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OGSBUKJUDHAQEA-WMCAAGNKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity to Plasmodium falciparum DHFR assessed as inhibition constant
Measurement: Ki = 0.0134 nM (pChEMBL 10.869999885559082)
Descriptors: MW 477.48, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: WYQPLTPSGFELIB-JTQPXKBDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.56, ALogP 3.52, HBA 7, HBD 1, PSA 106.97, QED 0.55
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): NC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIKey: POGQSBRIGCQNEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.2, ALogP 0.7, HBA 4, HBD 1, PSA 73.8, QED 0.85
Compound (SMILES): O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIKey: YWGDOWXRIALTES-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 4.17, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIKey: DCCSDBARQIPTGU-HSZRJFAPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.59, ALogP 5.38, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
InChIKey: IFGIYSGOEZJNBE-KNLJMPJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIKey: DTGLZDAWLRGWQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.45, ALogP 3.89, HBA 5, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C
InChIKey: KWTWDQCKEHXFFR-SMDDNHRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 221.34, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: LCQLHJZYVOQKHU-VKHMYHEASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP -1.03, HBA 3, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18