lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUUHFFDJYXVUIE-ZUIOIVFHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 1341.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: GXEWWEPRKCMGJF-WPMUBMLPSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 4286 nM (pChEMBL 5.369999885559082)
Descriptors: MW 835.06, ALogP -1.56, HBA 10, HBD 11, PSA 339.91, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VXJPSOQJNUZHDN-YJFQKBDPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 3080.42
Compound (SMILES): Nc1nc(Cc2ccccc2O)nc2cn(-c3ccccc3)nc12
InChIKey: ZWUYFHCLRNNJEI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 317.35, ALogP 2.69, HBA 6, HBD 2, PSA 89.85, QED 0.61
Compound (SMILES): Nc1ncnc2cn(-c3ccccc3)nc12
InChIKey: COEIPYGQWWKYSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level by scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): COc1ccccc1Cc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: OYGJIKRTCDDVRM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.38, ALogP 3, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): Nc1nc(Cc2ccccc2F)nc2cn(-c3ccccc3)nc12
InChIKey: RGBNONBGSOJVQN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level by scintillation counting analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 319.34, ALogP 3.13, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Nc1nc(Cc2cccc(O)c2)nc2cn(-c3ccccc3)nc12
InChIKey: HBCWGZIBWZBFED-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 317.35, ALogP 2.69, HBA 6, HBD 2, PSA 89.85, QED 0.61
Compound (SMILES): Nc1nc(CCCc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: QXNZRRSDCMNJDB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level by scintillation counting analysis
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.41, ALogP 3.57, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): COc1ccccc1CCCc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: PPZARYOCIWUJNS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level by scintillation counting analysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): COc1cccc(CCCc2nc(N)c3nn(-c4ccccc4)cc3n2)c1
InChIKey: ZCPXGQGRCJYMLF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level by scintillation counting analysis
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): Nc1nc(CCCc2ccccc2O)nc2cn(-c3ccccc3)nc12
InChIKey: BKWRHOCWDPOKTI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level by scintillation counting analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): Nc1nc(CCCc2cccc(O)c2)nc2cn(-c3ccccc3)nc12
InChIKey: SHQKGVUFKLDRQI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP level by scintillation counting analysis
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): Cl.O=C1CNCCCN1c1ccc(Cl)c(Cl)c1
InChIKey: GJZAPYUNMABLBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 259.14, ALogP 2.32, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC1CNCC(=O)N(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: MTYNQRLUWCXWLL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.16, ALogP 2.57, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cl.O=C1CNCC(F)(F)CN1c1ccc(Cl)c(Cl)c1
InChIKey: OTPNPTZDWITNTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 295.12, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1CCNCC(=O)N1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: RLSDCBVRAGSYCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1CCN(c2ccc(Cl)c(Cl)c2)C(=O)CN1.Cl
InChIKey: LUYDHJNQCRADNJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CCCN(c2ccc(Cl)c(Cl)c2)C(=O)C1.Cl
InChIKey: IYQPFLICRCNMTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.16, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIKey: UGMVHZUXVSBGFN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIKey: UMZZJUZWLRKJTC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.19, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: MASFTFKGBFXWJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 268.36, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): C[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-YDALLXLXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[C@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-UTONKHPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: AIRKVCAYPWVTEI-BQIFNABASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 544.72, ALogP 2.93, HBA 9, HBD 3, PSA 109.75, QED 0.3
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccc(O)cc1)NC2=O
InChIKey: MYZPAEFNFJXMAN-VCQYNLKMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 560.72, ALogP 2.64, HBA 10, HBD 4, PSA 129.98, QED 0.25
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1c[nH]cn1)NC2=O
InChIKey: BTCGBXANODJFOB-CIDTVBPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 534.69, ALogP 1.65, HBA 10, HBD 4, PSA 138.43, QED 0.26
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CC(=O)O)NC2=O
InChIKey: MWFOONMNVBPVQC-IRUIRIKDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.64, ALogP 1.16, HBA 10, HBD 4, PSA 147.05, QED 0.26
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCN)NC2=O
InChIKey: UPHGDUASWFHVLG-CMAFZDKKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 497.67, ALogP 1.04, HBA 10, HBD 4, PSA 135.77, QED 0.27
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCCN)NC2=O
InChIKey: CMRYZGNLUGDJIV-XZKJIUSUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.7, ALogP 1.43, HBA 10, HBD 4, PSA 135.77, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: GWEVPILGTKKVAZ-QGKFPQEJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 597.79, ALogP 2.6, HBA 11, HBD 4, PSA 148.08, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: GTUXNVSIYBGMNH-AFVUVFFESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 611.81, ALogP 2.99, HBA 11, HBD 4, PSA 148.08, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)n1cnc(C[C@@H]2NC(=O)[C@]3(C)CSC(=N3)c3csc(n3)CNC(=O)C[C@@H](/C=C/CCS)OC2=O)c1
InChIKey: ZZWAMCDLANIKAG-JJNYADFFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 634.81, ALogP 2.91, HBA 13, HBD 3, PSA 153.87, QED 0.26
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CYRKYCCPWKLCDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.61, ALogP 3.34, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: KIHDXHLXSMPQSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.6, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: QBHMBDZJVDBYGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.59, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: MBOQHZCUORBTLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 3.25, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 8299 nM (pChEMBL 5.079999923706055)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1
InChIKey: IOOWNWLVCOUUEX-WPRPVWTQSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of recombinant Escherichia coli KPC-2 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition and measured every 10 secs for 10 mins by spectrophotometric analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 297.14
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: JGPXDNKSIXAZEQ-SBBZOCNPSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to CM5 immobilized N-terminal His/Sumo tagged Influenza A virus (A/WSN/1933(H1N1)) PB2 CBD (318 to 486 residues) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.4, ALogP 3.6, HBA 5, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: XKQSVMYEIWRJRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]EB from rat nAChR alpha3beta4 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1ccc(-c2cccnc2)cc1
InChIKey: ZGLJYEZERNATQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]EB from rat nAChR alpha3beta4 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.59, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: OFFQILYITMDIRE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]EB from rat nAChR alpha3beta4 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1cc2oc(-c3ccc(CN4CCCC4)cc3)cc(=O)c2cc1OC
InChIKey: SHPCADFURJJOOU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)cc3)cc2n1
InChIKey: YGLAORIVGOGYSS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.37, ALogP 3.45, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)c(OC)c3)cc2n1
InChIKey: WWUXHXQJFWXACS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC
InChIKey: OUBLXGAHJPBMHW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.45, ALogP 4.23, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): COc1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)ccc1O
InChIKey: ZCHJWXKREFTWSX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cn1
InChIKey: YZOZEZFNWLULHX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccccc4)nc3c2)cn1
InChIKey: NWEIOMWQAHZBEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCc4ccccc4)nc3c2)cn1
InChIKey: BQCBWCAJXUXWIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.41, ALogP 3.35, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCCc4ccccc4)nc3c2)cn1
InChIKey: AEBGAQZHEWUQER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 372.43, ALogP 3.39, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
InChIKey: UPRVFMBNCGRTAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha Thr279Ala mutant expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.03, ALogP 7.13, HBA 6, HBD 3, PSA 87.14, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(C(=O)c3ccc(N)cc3)cc2)n1)C(=O)O
InChIKey: ILCZJJNFQICUSE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha Thr279Ala mutant expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.04, ALogP 6.2, HBA 7, HBD 3, PSA 118.2, QED 0.07
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1)C(=O)O
InChIKey: LJNZOEDPQZEKCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha Thr279Ala mutant expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.01, ALogP 7.18, HBA 6, HBD 2, PSA 84.34, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Cc3ccccc3)cc2)n1)C(=O)O
InChIKey: GCOWGQRVXBEWBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha Thr279Ala mutant expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.04, ALogP 6.98, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: WCBYBFHLMDMYRW-RBGJJZJSSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: FNGCHACUJQEGMA-RBGJJZJSSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3ccc(F)cc3[nH]2)C(C)C)o1
InChIKey: IPNVPNVJGPSXDR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor binding function 3 in human enzalutamide-resistant MR49F cells assessed as reduction in PSA expression after 3 days by prostate surface antigen assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.36, ALogP 4.26, HBA 2, HBD 1, PSA 49.24, QED 0.78
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XOAUGYVLRSCGBG-ZJDFQAAZSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3826.66
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: VRUSWBLOISBSSJ-ZJDFQAAZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 3825.68
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: WEXCGGWTIDNVNT-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) catalytic domain expressed in Escherichia coli by SPR assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 413.57, ALogP 3.93, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): N#CC(C#N)=C1c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2-c2c1cc(S(N)(=O)=O)cc2[N+](=O)[O-]
InChIKey: NSGRKGBYCJDUFV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 5 mM GSH by HPLC
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.41, ALogP 0.63, HBA 10, HBD 2, PSA 254.18, QED 0.3
Compound (SMILES): N#CC(C(=O)Nc1cccc(C(F)(F)F)c1)C(=S)Nc1ccccc1Cl
InChIKey: JBTPUMQIJZGWRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 5 mM GSH by HPLC
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 397.81, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(-n2sccc2=O)cc1
InChIKey: BZBRYBISKLKJCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 5 mM GSH by HPLC
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 249.29, ALogP 2.08, HBA 5, HBD 0, PSA 48.3, QED 0.78
Compound (SMILES): Cc1ccc(-n2nnnc2C/C=N/Nc2ccc(Cl)cc2)cc1
InChIKey: PPAOBOHNCAUWEH-WOJGMQOQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 expressed in mouse P815B cells using L-tryptophan substrate incubated for 18 hrs by HPLC based cellular assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.79, ALogP 3.26, HBA 6, HBD 1, PSA 67.99, QED 0.58
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2cccnc2)c(Cl)c1
InChIKey: LZLUUFLNJANHEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.23, ALogP 4.54, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1.[Cl-]
InChIKey: YXVHINHGJJBBNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE using acetylthiocholine iodide substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 347.83, ALogP 4.17, HBA 1, HBD 1, PSA 32.98, QED 0.56
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C(=O)O)cc3)cs2)n1)C(=O)O
InChIKey: LWPNKRYFNXAWGF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells microsomes assessed as reduction in PGE2 formation by RP-HPLC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.04, ALogP 6.21, HBA 8, HBD 3, PSA 125.3, QED 0.11
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1[N+](=O)[O-]
InChIKey: DYNXNRSPHRHGEW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay in presence of +NADH
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.39, ALogP 4.6, HBA 5, HBD 1, PSA 80.44, QED 0.65
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZUUIXGIFVWOUQU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 330.84, ALogP 5.35, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: ZIIOGYPKQIDCAA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 321.4, ALogP 4.57, HBA 4, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): O=C1CC(c2ccccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: UCSUKGJYCVAUPJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: USTRLPGVEOTAJW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: XMZUSIPYMLFMIF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 365.28, ALogP 6, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1ccc(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)cc1
InChIKey: IGLGIYOYJICTQD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.86, ALogP 5.36, HBA 4, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: WOBNNXBIQRYYDO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 399.73, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Br)CC(O)=C1Sc1ccccc1Cl
InChIKey: CNUIDRBLJLHUSW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 444.18, ALogP 6.76, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C1CC(c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZRTNLOXFIFZGMK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.28, ALogP 7.02, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C1CC(c2c(Cl)ccc(Br)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZOOIILKVKCYCJZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.62, ALogP 7.42, HBA 3, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): O=C1CC(c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: LGARZUXXEONOTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.83, ALogP 7.39, HBA 3, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Cl)CC1=O
InChIKey: AYRNGMFSOUXWOQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.29, ALogP 5.87, HBA 4, HBD 1, PSA 61.09, QED 0.71
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O
InChIKey: GWYLMRVMCFHIIN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.74, ALogP 5.98, HBA 4, HBD 1, PSA 61.09, QED 0.64
Compound (SMILES): O=C(N1CCCCC1)n1cccn1
InChIKey: RVUWRYIKKXZWFA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.22, ALogP 1.34, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): Cc1cnn(C(=O)N2CCCCC2)c1
InChIKey: OSNDHJDVIJJVOE-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 193.25, ALogP 1.65, HBA 3, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): N#Cc1cnn(C(=O)N2CCCCC2)c1
InChIKey: RPILUPLZIDIEEV-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 204.23, ALogP 1.21, HBA 4, HBD 0, PSA 61.92, QED 0.64
Compound (SMILES): O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cccn1
InChIKey: YLXCAQDUFRLKBA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.4, ALogP 2.82, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: DCDUAPIMELMNRT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 334.42, ALogP 3.13, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: WUONWIDYVGZPKC-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 345.41, ALogP 2.69, HBA 5, HBD 0, PSA 65.16, QED 0.72
Compound (SMILES): O=C(N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIKey: IDKIWSBAUWXKAS-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.46, ALogP 3.25, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: IWTMREHDGHVQRU-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.49, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.67
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: ZILXFBHJNDWIIP-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.12, HBA 6, HBD 0, PSA 74.39, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OCc2ccccc2)cc1)n1cccn1
InChIKey: XXJSPDZJNMEHMO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.35, ALogP 3.22, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cnn(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: YFEQTYHHYMYERS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.38, ALogP 3.53, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): N#Cc1cnn(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: GHMJQEZJMFDIOS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.36, ALogP 3.09, HBA 5, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NJQQDNUWDJNASH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.5, ALogP 2.41, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NBNZFOUXNKGZGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.57, ALogP 2, HBA 8, HBD 2, PSA 91.21, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/C=C/c3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIKey: LNIJVWFMIRFNER-YDFGWWAZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 392.41, ALogP 4.27, HBA 6, HBD 0, PSA 74.97, QED 0.26
Compound (SMILES): CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: RXLUSIRPKRSPGO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 431.94, ALogP 5.39, HBA 4, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): O=C(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: FCLHHKLNBKMBPS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 833.8, ALogP 9.75, HBA 8, HBD 0, PSA 93.22, QED 0.08
Compound (SMILES): O=C(CCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZNZYEIAZHCDSRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 847.83, ALogP 10.14, HBA 8, HBD 0, PSA 93.22, QED 0.07
Compound (SMILES): O=C(CCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ODDQSYJSQXYQTO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 861.85, ALogP 10.53, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SXLLFTLZFDWMJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 875.88, ALogP 10.92, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DPDUJCCKQWFBBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 889.91, ALogP 11.31, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VQMDEMJGEQRPDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 903.93, ALogP 11.7, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZYNARRKYWSBPBI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 917.96, ALogP 12.09, HBA 8, HBD 0, PSA 93.22, QED 0.04