lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCCC1(Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1
InChIKey: HJCRYMYFOUCOGQ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.51, ALogP 2.76, HBA 5, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): CC(=O)N1CCCC1(Cc1cccc(C(F)(F)F)c1)C(=O)OCc1ccccc1
InChIKey: KZMHJOHYFXEQCA-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.42, ALogP 4.37, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C)n4C)CC2(C)C)cc1
InChIKey: NHPMSJGFXUIGKO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 527.72, ALogP 6.14, HBA 8, HBD 1, PSA 71.34, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C(F)(F)F)n4C)CC2(C)C)cc1
InChIKey: SIHMTSVDAYVYNY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.69, ALogP 6.85, HBA 8, HBD 1, PSA 71.34, QED 0.28
Compound (SMILES): CNc1noc2c(-c3cc4cnn(-c5c(F)cccc5F)c4n(C)c3=O)c(C)ccc12
InChIKey: WCDAPIXRTSYABL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.41, ALogP 4.16, HBA 7, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): N[C@H](CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-RXMQYKEDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): NC(CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(=O)O)C(=O)O
InChIKey: QNZCMPXFRMGKRU-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 225.14, ALogP -0.86, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: DLVFFQFYLIFWPT-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 305.39, ALogP 3.02, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: PHYRNGCRKRQFNH-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.48, ALogP 3.17, HBA 4, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]nnc4c3)CC1)O2
InChIKey: HCPRJOJWNSYFOP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 392.42, ALogP 2.61, HBA 6, HBD 1, PSA 97.41, QED 0.72
Compound (SMILES): CNC(=O)c1cc2cc(C(=O)N3CCC4(CC3)CC(=O)c3c(OC)cccc3O4)ccc2[nH]1
InChIKey: IVNARABLOZHGRS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 447.49, ALogP 3.18, HBA 5, HBD 2, PSA 100.73, QED 0.64
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]c(C(N)=O)cc4c3)CC1)O2
InChIKey: GQTIMACHULFKBL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.49, ALogP 3.22, HBA 5, HBD 2, PSA 114.72, QED 0.64
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC1)O2
InChIKey: NJMOIBQTBYWGGX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.53, ALogP 4.88, HBA 5, HBD 1, PSA 84.52, QED 0.46
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ncnn3)cc2)n1
InChIKey: GMVHACDFLPWRML-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 324.43, ALogP 3.15, HBA 5, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCCC3)cc2)n1
InChIKey: OMPTWLRWWRWONS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.53, ALogP 5.16, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: WMAOMQUWVSXRPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 304.35, ALogP 3.98, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: HMORDCLVSQCEPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 383.88, ALogP 3.36, HBA 5, HBD 2, PSA 77.93, QED 0.71
Compound (SMILES): CC(C)(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: KPWMQBPJZXGXJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 411.94, ALogP 4.14, HBA 5, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): CC(C)(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: IFPKSZLFAROIEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.94, ALogP 4.14, HBA 5, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): Clc1ccc(-c2n[nH]c(C3CCN(C4CCOC4)CC3)c2-c2ccncn2)cc1
InChIKey: TYOFBPUAMABHNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.92, ALogP 4.16, HBA 5, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): Clc1ccc(-c2n[nH]c(C3CCN(C4CCOCC4)CC3)c2-c2ccncn2)cc1
InChIKey: BBLISCCVJUMGGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 423.95, ALogP 4.55, HBA 5, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1
InChIKey: UHPLDFSEISHDBD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc21
InChIKey: NRNPLYWFPSCQAF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 343.86, ALogP 3.64, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: HPVUAGMZZRSSHI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 327.4, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1
InChIKey: RJAXVZUSTIFVGP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1
InChIKey: YVEWHDHDFNFTCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: OWMBYQVIMDTSAW-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 307.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4nc(-c5ccc(C(C)(C)C)cc5)oc34)CC2)c(C)[nH]1
InChIKey: QPHGALSLNBFZHM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.62, ALogP 5.71, HBA 5, HBD 1, PSA 61.19, QED 0.42
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4nc(-c5ccc(C(C)(C)C)cc5)sc34)CC2)c(C)[nH]1
InChIKey: MTSBCAFMAQSTSL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.69, ALogP 6.18, HBA 5, HBD 1, PSA 48.05, QED 0.38
Compound (SMILES): CCn1cnc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: XOVVOPXYEWLASI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 456.64, ALogP 5.15, HBA 6, HBD 0, PSA 41.6, QED 0.42
Compound (SMILES): NCc1cccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c1
InChIKey: IQFJZKSDDHHGJU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.53, ALogP 4.5, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): NCc1ccccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: KOUKIXMZFKLIHI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.53, ALogP 4.5, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): NC/C=C\CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: SSNIKZLGJOBHFQ-ARJAWSKDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.47, ALogP 3.35, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): NC/C=C/CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: SSNIKZLGJOBHFQ-ONEGZZNKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.47, ALogP 3.35, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): NCC#CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: ZQXRSZGLCHGNLB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.45, ALogP 2.8, HBA 4, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)OCc1ccccc1
InChIKey: FVUPKUVURDLNAG-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.41, ALogP 4.51, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): COc1ccc(CC2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1C(F)(F)F
InChIKey: RTVTVBAMFSTSSP-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.44, ALogP 4.38, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(F)cc1C(F)(F)F)C(=O)OCc1ccccc1
InChIKey: DGULSCCZGHBPSG-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.41, ALogP 4.51, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): O=C(OCc1ccccc1)C1(Cc2ccccc2)CCCN1
InChIKey: BDPKTKITZAYETJ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.38, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCN1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: YUBKBDKZCRIPDS-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1
InChIKey: WHQAATWJZFYPOM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.64, ALogP 5.05, HBA 8, HBD 1, PSA 71.34, QED 0.42
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: HNKMZOVFZLBOBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins
Measurement: Ki = 0.458 nM (pChEMBL 9.34000015258789)
Descriptors: MW 345.45, ALogP 2.77, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: GALCAARNDAQXPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Determination of tested compounds binding with 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: LVYXOTAIHBHCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins
Measurement: Ki = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: NQIHLPFBLRKBRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Determination of tested compounds binding with 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.948 nM (pChEMBL 9.020000457763672)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: WKNMEUSGOJIXHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): N[C@@H](CCP(=O)(O)CCCC(=O)O)C(=O)O
InChIKey: UWTAKVXESRYQRN-LURJTMIESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 253.19, ALogP -0.08, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)/C=C/C(=O)O)C(=O)O
InChIKey: YSSZPJMQTGZZCC-FYTLMZHYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.15, ALogP -0.34, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): N[C@@H](CCP(=O)(O)CCP(=O)(O)O)C(=O)O
InChIKey: VWCVVQHTGLXCCJ-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 275.13, ALogP -0.76, HBA 4, HBD 5, PSA 158.15, QED 0.38
Compound (SMILES): NC(CCP(=O)(O)C(CC(=O)O)C(=O)O)C(=O)O
InChIKey: WCHLSNCUKVAGGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 283.17, ALogP -1.01, HBA 5, HBD 5, PSA 175.22, QED 0.35
Compound (SMILES): N[C@@H](CCP(=O)(O)C(CC(=O)O)C(F)(F)F)C(=O)O
InChIKey: BKCHYPGHBXGCNX-ROLXFIACSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.16, ALogP 0.46, HBA 4, HBD 4, PSA 137.92, QED 0.5
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccccn5)nc4c3)CC1)O2
InChIKey: XFQOJVQMPGVBGU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.51, ALogP 4.27, HBA 6, HBD 1, PSA 97.41, QED 0.48
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5cccnc5)nc4c3)CC1)O2
InChIKey: LZHLQEZPYNHOMS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.51, ALogP 4.27, HBA 6, HBD 1, PSA 97.41, QED 0.48
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccncc5)nc4c3)CC1)O2
InChIKey: PEEIUEUCDYOHKV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 468.51, ALogP 4.27, HBA 6, HBD 1, PSA 97.41, QED 0.48
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccnnc5)nc4c3)CC1)O2
InChIKey: SBTYPQGSMPZRHF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 469.5, ALogP 3.67, HBA 7, HBD 1, PSA 110.3, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: MCEPAFGIBULHLP-XMMPIXPASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.59, ALogP 3.57, HBA 4, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: UFZFALKWYRNPQE-PMACEKPBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.95, ALogP 4.28, HBA 5, HBD 2, PSA 77.93, QED 0.65
Compound (SMILES): Clc1ccc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)c2-c2ccncn2)cc1
InChIKey: IZRFLJUDLAUAAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.94, ALogP 4.96, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: DFWNNELCVCRXRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.87, ALogP 3.91, HBA 4, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: CATQHDWESBRRQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.87, ALogP 2.89, HBA 5, HBD 2, PSA 95, QED 0.71
Compound (SMILES): COCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: XQLLZNCBCXQAPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.89, ALogP 3.54, HBA 5, HBD 1, PSA 84, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: PIHREWZGYZJCNQ-AWEZNQCLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc21
InChIKey: LHYWGVZKOTTYSZ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 337.47, ALogP 3.86, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccnc1OC
InChIKey: AIGMIQVSRPRWAQ-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 353.47, ALogP 3.56, HBA 5, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: ABDWUBPDHWDFCV-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 341.43, ALogP 3.69, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc21)c1nccs1
InChIKey: IBILQKIYEWGQDQ-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 316.44, ALogP 4.35, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: PKONXOYDGGORHO-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIKey: UKOLIXAYPSHBHG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.4, ALogP 1.72, HBA 8, HBD 2, PSA 125.12, QED 0.48
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3C(=O)OC)c2n1
InChIKey: ZRRHQWBZDCNYOI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 609.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.4, ALogP 1.72, HBA 8, HBD 2, PSA 125.12, QED 0.48
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(=O)OC)c3)c2n1
InChIKey: WQFPLTWVIRMNJX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 371.4, ALogP 1.72, HBA 8, HBD 2, PSA 125.12, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)c3n2)cc1
InChIKey: XURGKEWTAREMQZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.57, ALogP 3, HBA 6, HBD 2, PSA 89.5, QED 0.49
Compound (SMILES): CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: AFAITHRNRONGKR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 486.62, ALogP 3.49, HBA 7, HBD 1, PSA 78.64, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5cnc6ccccc6n5)CC4)c3n2)cc1
InChIKey: WOAMDMFWAMZNGK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 476.63, ALogP 5.56, HBA 6, HBD 0, PSA 49.56, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3n2)cc1
InChIKey: GZNCTLDXQUBFSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 476.63, ALogP 5.56, HBA 6, HBD 0, PSA 49.56, QED 0.34
Compound (SMILES): NCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: LGYLONLVNWTPCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 321.43, ALogP 2.8, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: NNMQETMRHZSGJH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.46, ALogP 3.19, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): NCCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: VPWALYHGDSWLPU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.51, ALogP 3.97, HBA 4, HBD 2, PSA 70.83, QED 0.59
Compound (SMILES): NCCCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: CUOZNADPDYAGTE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.54, ALogP 4.36, HBA 4, HBD 2, PSA 70.83, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: CJRFQEPRQVEVCZ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.47, ALogP 2.77, HBA 4, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): COC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: BXUJIJYEAROQNO-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.42, ALogP 3.57, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CCNC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: LZFIENNGPGPYQG-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.46, ALogP 3.54, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: WKGDYILXLKDNKX-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.45, ALogP 3.74, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=C(C1CC1)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: OARCFEGWQSUJNQ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 363.46, ALogP 3.74, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-ZRRKCSAHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as stimulation of intracellular cAMP accumulation
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-FULLSBAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-PBWSGDRGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(Cl)C(=O)O)C(=O)O
InChIKey: FQUOPRSIELVFTB-AKGZTFGVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 273.61, ALogP -0.25, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): CC(CP(=O)(O)CC[C@H](N)C(=O)O)C(=O)O
InChIKey: XJLAKNBTWHOYHE-GDVGLLTNSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 253.19, ALogP -0.22, HBA 4, HBD 4, PSA 137.92, QED 0.46
Compound (SMILES): N[C@@H](CCP(=O)(O)C1COC(=O)C1)C(=O)O
InChIKey: GMZJHCHXTJKXKR-GDVGLLTNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.17, ALogP -0.63, HBA 5, HBD 3, PSA 126.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CC1CCOC1=O)C(=O)O
InChIKey: SKGNYEKKZWGOBE-MLWJPKLSSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.2, ALogP -0.38, HBA 5, HBD 3, PSA 126.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(CCO)C(=O)O)C(=O)O
InChIKey: IPELLEGLRZLYPW-MLWJPKLSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.22, ALogP -0.86, HBA 5, HBD 5, PSA 158.15, QED 0.34
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(CC(=O)O)C(=O)O)C(=O)O
InChIKey: PGKLRXONCFHSCZ-GDVGLLTNSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 297.2, ALogP -0.77, HBA 5, HBD 5, PSA 175.22, QED 0.34
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)C(=O)O)C(=O)O
InChIKey: SOZDQFDBWAJREO-FWRGRRDFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 241.14, ALogP -1.54, HBA 5, HBD 5, PSA 158.15, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccn(C)n5)nc4c3)CC1)O2
InChIKey: MEQNAJYNVYVHAU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 471.52, ALogP 3.61, HBA 7, HBD 1, PSA 102.34, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C(=O)O)ccc2O3)cc2cn[nH]c12
InChIKey: BUXRCGOCEMMCIO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.44, ALogP 3.21, HBA 5, HBD 2, PSA 112.59, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cn[nH]c4)ccc2O3)cc2cn[nH]c12
InChIKey: UUPNUZRKNKZIHU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 441.49, ALogP 3.9, HBA 5, HBD 2, PSA 103.97, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cnn(C)c4)ccc2O3)cc2cn[nH]c12
InChIKey: ZWTJBPPTAHUGQN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.52, ALogP 3.91, HBA 6, HBD 1, PSA 93.11, QED 0.49
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: WTDWVLJJJOTABN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B Cdelta21 RNA dependent RNA polymerase 316N mutant using biotinylated polyC:oligoG/[alpha-P33]-GTP as template/substrate preincubated for 15 mins followed by template/substrate addition by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.5, ALogP 3.23, HBA 5, HBD 2, PSA 99.85, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-SXWQXWLMSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): Cl.N=C(N)NCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTGQZUPEEAPPBO-SXOFXASESA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of GST-fused human recombinant PRMT1 after 90 mins by SDS-PAGE based scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.5, ALogP -3, HBA 12, HBD 8, PSA 247.77, QED 0.09
Compound (SMILES): CN(C)C(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: AAZAJVOLEKFYBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.91, ALogP 4.05, HBA 4, HBD 1, PSA 78.01, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: UIJUQGQHLFYFLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.92, ALogP 3.33, HBA 5, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(C(=O)N(C)C)CC3)nc2)CC1
InChIKey: QUFNQJPLOOKXGX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.55, ALogP 2.52, HBA 6, HBD 0, PSA 78.45, QED 0.71
Compound (SMILES): CC(C)NC(=O)CN1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: XIPZSRVODREROU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 2.36, HBA 7, HBD 1, PSA 87.24, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: YYRVJJWBIQUZNR-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 328.48, ALogP 4.22, HBA 4, HBD 0, PSA 25.36, QED 0.79