lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: ICEOZRUPAFOPHY-ROPHLPQBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.65, ALogP 3.73, HBA 6, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1NC1CCCCC1.Cl.Cl
InChIKey: SMVVULPQURWODQ-UJXPALLWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 535.71, ALogP 4.65, HBA 6, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: UURQIYHVTCAMOZ-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.66, ALogP 4.11, HBA 5, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCC1.Cl
InChIKey: CXEJQKAZNHTVAJ-JCOPYZAKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.67, ALogP 4.57, HBA 5, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl.Cl
InChIKey: ALUIFUKNOBFWMY-VWIQTUQXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.63, ALogP 3.12, HBA 7, HBD 4, PSA 120.42, QED 0.3
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1NC1CCCCC1.Cl.Cl.Cl
InChIKey: YZKKOFUGVBFEQP-FPCIESGBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.7, ALogP 4.05, HBA 7, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: ZMGPCBPVOLCPPG-ROPHLPQBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 495.65, ALogP 3.5, HBA 6, HBD 3, PSA 108.39, QED 0.35
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1.Cl.Cl
InChIKey: HJUOLAKOVUTXOO-LPCSYZHESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.66, ALogP 3.96, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): CCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: JOFLGUSOCJPFHK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.38, ALogP 6.41, HBA 4, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): CCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O
InChIKey: SGOBSURTJPVFGZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 421.35, ALogP 6.02, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): O=C(O)CC1CCCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(C3CC3)nccc12
InChIKey: MXTAFTXCFGYNEF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 447.39, ALogP 6.72, HBA 4, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(C3CC3)nccc12
InChIKey: CKSFQUBFLPPBLA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 433.36, ALogP 6.33, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): O=C(O)CC1CCCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(CC3CC3)nccc12
InChIKey: ITVGFKXNPHWUBR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.41, ALogP 6.8, HBA 4, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): O=C(CCc1[nH]nc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: ITJKTHPPSWVYSJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 377.4, ALogP 3.15, HBA 4, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): Cn1nc2c(c1CCC(=O)Nc1ccccc1C(=O)O)CCc1cc(O)ccc1-2
InChIKey: VRGDFIQDEBFXNC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.43, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2C1CCCC1
InChIKey: HZMMJXCAXGJFAK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.29, ALogP 1.59, HBA 7, HBD 3, PSA 140.29, QED 0.61
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: ALCWDDPQWXTHJP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 337.28, ALogP 1.13, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: FNRCWALNVIZCTJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.3, ALogP 1.52, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: LZOJZUJTDLMDSH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: FJPFKKDTDZRSIR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: LDGNCLMLMHSOCB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 330.41, ALogP 1.73, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: RULRLUFVKXIRNZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.44, ALogP 2.07, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): O=S(=O)(NC1CNC1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: ZFDSWWQGWFRMQV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 328.4, ALogP 1.48, HBA 4, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JFIQYBLHMJTKEN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.92, ALogP 4.55, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XLFAJZBAHIGGGF-GNVOIQCSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in presence of human serum albumin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 489.48, ALogP 7.06, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CNC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIKey: FBMOXTLEBXXOOH-GNVOIQCSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in presence of human serum albumin
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 532.5, ALogP 6.77, HBA 2, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIKey: QOJWQWHTTQNBIU-JONXPCGESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in presence of human serum albumin
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 517.49, ALogP 6.98, HBA 2, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(c3cnccn3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LZWZHVNWDDYRHY-KODCPBCOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in presence of human serum albumin
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 553.52, ALogP 7.43, HBA 4, HBD 0, PSA 38.25, QED 0.31
Compound (SMILES): CC1=C(N2C[C@H]3CC[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)[C@@H]3C2)CCC1=O
InChIKey: QPVQOFFGRFOSLP-HLKRZZCRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in presence of human serum albumin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.56, ALogP 8.07, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CCC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KKMJMRIMFVWKOG-ZVQSSFJBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in presence of human serum albumin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 569.56, ALogP 8.07, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(CC3CC3)nccc12
InChIKey: ZIQDFMUCLQBQDQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 447.39, ALogP 6.41, HBA 4, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): CCCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: YXJFHHCBCZJNEC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.4, ALogP 6.8, HBA 4, HBD 1, PSA 55.12, QED 0.45
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: UZUFRBHACHDPRP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2813 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.93, ALogP 5.93, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: BDEJQAFLKBWLRG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 449.4, ALogP 6.97, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Cn1nc(CCC(=O)Nc2ccccc2C(=O)O)c2c1-c1ccc(O)cc1CC2
InChIKey: NZGZNXDKXJRISB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.43, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(CCc1[nH]nc2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: FFGZNYHUJUEVKE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.38, ALogP 3.69, HBA 4, HBD 4, PSA 115.31, QED 0.42
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: NOLQWSSNTZARDG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.38, ALogP 3.42, HBA 5, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): O=C(CCc1noc2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: AFWUGCDAGKBALB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 376.37, ALogP 3.96, HBA 5, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): O=C(CCc1cnn2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: PCUNTWOSLIUDRR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.4, ALogP 2.95, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
InChIKey: KHDLZWDZNAKTKK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.47, ALogP 4.51, HBA 6, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCCC3)n2)cc1
InChIKey: FUIHJVJXGTVUJU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.57, ALogP 4.74, HBA 7, HBD 3, PSA 98.83, QED 0.46
Compound (SMILES): CCCN1CCOC2c3cc(C(N)=O)ccc3CCC21
InChIKey: XKTRZPQOQOCNJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CNC4=O
InChIKey: FTCVLHZRRJVLPD-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.38, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(N)=O)ccc3CC[C@H]21
InChIKey: XKTRZPQOQOCNJU-HUUCEWRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine D3 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: IC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): CCCN1CCO[C@H]2c3cc(C(N)=O)ccc3CC[C@@H]21
InChIKey: XKTRZPQOQOCNJU-GJZGRUSLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): NCCC(=O)Nc1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12
InChIKey: FGFHKVYAKOQWLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.46, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): CSc1nc(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c2n1
InChIKey: WWOOHDHSIRZASU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.37, ALogP 1.85, HBA 8, HBD 3, PSA 140.29, QED 0.34
Compound (SMILES): CC(C)(CO)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: CYNPKMOWKZEHIR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.3, ALogP 0.49, HBA 8, HBD 4, PSA 160.52, QED 0.47
Compound (SMILES): CC(C)(CCl)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: LYFAZDBUGXHGQV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 385.75, ALogP 1.74, HBA 7, HBD 3, PSA 140.29, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc3[nH]ccc23)cc1)N1CCCC1
InChIKey: VJXSEEBNAAMNLS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.41, ALogP 3.01, HBA 3, HBD 1, PSA 66.06, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: UISYHKUAFRQWRK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.34, ALogP 2.6, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccnc3[nH]ccc23)c1
InChIKey: HXQTWUKRVFVDEA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)CC1
InChIKey: DKWGAYFHMCUJEN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.5, ALogP 2.09, HBA 5, HBD 2, PSA 108.99, QED 0.69
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CC(N)=O)cc23)cc1
InChIKey: VJODYKRXQHPRCX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.44, ALogP 0.49, HBA 5, HBD 4, PSA 143.96, QED 0.48
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NCCN)cc3)ccnc2[nH]1
InChIKey: SXUNZFYJEHXSOJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.41, ALogP 1.78, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): Cc1nc2c(c(=O)[nH]1)CSCC2
InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to human PARP1 by isothermal titration colorimetry
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 182.25, ALogP 0.87, HBA 3, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: KLPFPTSVYVEKOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of bRaf
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 617.77, ALogP 6.06, HBA 7, HBD 3, PSA 121.89, QED 0.22
Compound (SMILES): CC(C)c1nccc2c1c(Sc1c(Cl)cccc1Cl)c1n2CCC1CC(=O)O
InChIKey: MYYRBELEOPTTFG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)cc1Cl)c1n2CCC1CC(=O)O
InChIKey: DUBMQSMUGSQPDR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC1CC(=O)O
InChIKey: TVWCZWHZDBNWDN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6144 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.48, ALogP 6.29, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CC(C)c1nccc2c1c(Sc1cc(Cl)c(Cl)cc1Cl)c1n2CCC1CC(=O)O
InChIKey: VONICINKTYRBRJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 469.82, ALogP 7.23, HBA 4, HBD 1, PSA 55.12, QED 0.4
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-LBPRGKRZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 5039 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): O=C(CCc1nnn2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: JJZOZPDFWAEIFM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.37, ALogP 2.86, HBA 6, HBD 3, PSA 116.82, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(CCC(=O)Nc3ccccc3C(=O)O)nnn2c2ccc(O)cc21
InChIKey: AXLXHCUJAXCMJR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.39, ALogP 1.56, HBA 8, HBD 3, PSA 138.82, QED 0.46
Compound (SMILES): O=C(CCc1cn2c(n1)sc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: VAFOLZBSCNLCQB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.41, ALogP 3.52, HBA 6, HBD 3, PSA 103.93, QED 0.49
Compound (SMILES): O=C(CCc1cn2c(n1)sc1ccccc12)Nc1ccccc1C(=O)O
InChIKey: FRKCVFRGEZCWGJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.41, ALogP 3.82, HBA 5, HBD 2, PSA 83.7, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
InChIKey: ANTUVUVMQSIJBS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.55, ALogP 3.59, HBA 8, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1
InChIKey: BRVRJAZHVITNIF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.56, ALogP 3.16, HBA 8, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: LCQYMDMUCJFFKN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.59, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CC)CC3)n2)cc1
InChIKey: SUIPNNKRHBDYHW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.62, ALogP 3.89, HBA 8, HBD 3, PSA 102.07, QED 0.43
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C#N)ccc3CC[C@H]21
InChIKey: SRQHWWYGAZAWQB-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.35, ALogP 2.66, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)OC)ccc3CC[C@H]21
InChIKey: HXKCWCQCZGIUKL-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 2.57, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)O)ccc3CC[C@H]21
InChIKey: ZWCUBCGFLWXFOM-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 2.48, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(C)=O)ccc3CC[C@H]21
InChIKey: QGRZOKIURVWFKN-IAGOWNOFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 273.38, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(-c4nnn[nH]4)ccc3CC[C@H]21
InChIKey: MTTIQVJXLIYTBS-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 1.96, HBA 5, HBD 1, PSA 66.93, QED 0.94
Compound (SMILES): CNCCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: YNSXZIIDDWEFDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.48, ALogP 2.97, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: QYYGTTRRPSTUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.51, ALogP 3.32, HBA 6, HBD 1, PSA 84.3, QED 0.52
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: NRQVHXNSSQTDNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.56, ALogP 4.1, HBA 6, HBD 1, PSA 84.3, QED 0.44
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: FFIRYORFNXDFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.58, ALogP 4.24, HBA 6, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): CSc1nc(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)(C)C)c2n1
InChIKey: IATLAFGCICJHDU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.4, ALogP 2.24, HBA 8, HBD 3, PSA 140.29, QED 0.34
Compound (SMILES): Cc1cc2c(-c3ccc(NS(=O)(=O)CCN)cc3)ccnc2[nH]1
InChIKey: UWDMHLZUTCJHIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.41, ALogP 2.24, HBA 4, HBD 3, PSA 100.87, QED 0.67
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1
InChIKey: NFGNAZKUHXHPNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 331.4, ALogP 1.81, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)N(C)CCO)cc3)ccnc2[nH]1
InChIKey: FKJNWJPAAVSRNX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in human A549 cells assessed as inhibition of TNFalpha-induced NFKB activation
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.42, ALogP 2.15, HBA 4, HBD 2, PSA 86.29, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: ZRDGRMBWTYNOHB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 419.53, ALogP 2.39, HBA 5, HBD 2, PSA 108.99, QED 0.67
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)N(C)C4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: JVYHBYVCMJECCB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.56, ALogP 2.74, HBA 5, HBD 1, PSA 100.2, QED 0.68
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-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 251.05
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-GFCCVEGCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human recombinant TP receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: SECXDPVXDUGTCU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 204.24, ALogP 0.71, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: WGXZDWDHFVAHOI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 218.26, ALogP 1.1, HBA 4, HBD 2, PSA 83.14, QED 0.81
Compound (SMILES): CCCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: UVZITGSILYMIFF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 232.29, ALogP 1.49, HBA 4, HBD 2, PSA 83.14, QED 0.84
Compound (SMILES): CCCCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: KUZAUIKUALJEFP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 246.32, ALogP 1.88, HBA 4, HBD 2, PSA 83.14, QED 0.79
Compound (SMILES): O=C(CCc1noc2c1Cc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: FJMNOEYZTHLZFG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 3.22, HBA 5, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): Cn1nc(CCC(=O)Nc2ccccc2C(=O)O)c2c1-c1ccc(O)cc1C2
InChIKey: KAJYWMWSDDQACU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.4, ALogP 2.97, HBA 5, HBD 3, PSA 104.45, QED 0.5
Compound (SMILES): Cn1c(=O)c2cc(O)ccc2c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc21
InChIKey: OEIQJASFNKOLHW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.43, ALogP 3.67, HBA 5, HBD 3, PSA 108.63, QED 0.43
Compound (SMILES): O=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)O
InChIKey: HXOZLHWVDHLHIQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.39, ALogP 3.99, HBA 3, HBD 3, PSA 95.08, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C4CC4)CC3)n2)cc1
InChIKey: AYNBVKYDBZJRNM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 478.63, ALogP 4.04, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1
InChIKey: XAQZJRAEQPCWMI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.67, ALogP 4.67, HBA 8, HBD 3, PSA 102.07, QED 0.41
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)NC)ccc3CC[C@H]21
InChIKey: GVOGXTVYHLDSDH-HZPDHXFCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 2.14, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)N(C)C)ccc3CC[C@H]21
InChIKey: UDEAASQJJIGOTN-IAGOWNOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 2.49, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)[C@H]1OCCN(CCC)[C@@H]1CC2
InChIKey: PAZHMMYMPVTXLZ-RTBURBONSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.47, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)NCc4ccc(OC)cc4)ccc3CC[C@H]21
InChIKey: NTVSBHFQAIUFRR-DHIUTWEWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 3.72, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)Nc4ccc(OC)cc4)ccc3CC[C@H]21
InChIKey: HBXAUVWJLFTKDA-FGZHOGPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.05, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIKey: ITRIRTYXQMAUEA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 549.43, ALogP 7.69, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: KVDHEMNUTADYJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCCNC1
InChIKey: NDTCTCKVFXXKQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OCc2ccccc2)c1
InChIKey: WFQYBHCSVMMJEF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.46, ALogP 4.13, HBA 4, HBD 1, PSA 82.28, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCc2ccccc2)cc1
InChIKey: KKMQKOWAGAPQDL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.46, ALogP 4.13, HBA 4, HBD 1, PSA 82.28, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1
InChIKey: YRJJHSHJVQPPNR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): Cc1cc2c(-c3ccc(NS(C)(=O)=O)cc3)ccnc2[nH]1
InChIKey: WPDHZQKGFNEVJJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.37, ALogP 2.91, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): Cc1cc2c(-c3ccc(N(C)S(C)(=O)=O)cc3)ccnc2[nH]1
InChIKey: JSPASWQZTMOPJA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.4, ALogP 2.93, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): CCCCCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: VLVVUYMWPUEPKA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 260.35, ALogP 2.28, HBA 4, HBD 2, PSA 83.14, QED 0.78
Compound (SMILES): C1CC1C1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: RLSHBELHXNJQCT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 216.25, ALogP 0.71, HBA 4, HBD 2, PSA 83.14, QED 0.77
Compound (SMILES): C1CCC(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)C1
InChIKey: YIPHWVJKBJZSBL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.3, ALogP 1.49, HBA 4, HBD 2, PSA 83.14, QED 0.84
Compound (SMILES): c1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)cc1
InChIKey: RQNIRMIGGXNFSV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 252.28, ALogP 1.47, HBA 4, HBD 2, PSA 83.14, QED 0.72