lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1
InChIKey: HGYFEULCVACRRI-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins by Lineweaver-Burk plot method
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 374.39, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ITAOFSSOVNYZCS-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Non-competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins by Lineweaver-Burk plot method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.39, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVYKGJCGTZQNJL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(F)(F)F)C1c1cccc([N+](=O)[O-])c1
InChIKey: INXXHECQFQBZDC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.34, ALogP 3.11, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCl)C1c1cccc([N+](=O)[O-])c1
InChIKey: HFLGCPOPFWAWDG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.81, ALogP 2.78, HBA 7, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cccc([N+](=O)[O-])c1
InChIKey: CKRWUIUJFBSMBV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 404.42, ALogP 2.58, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: FNGPMPHEAXVWAY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.4, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(C(=O)Nc3ccccn3)c3n2CCCCC3)cc1
InChIKey: KYSFTXJTWSDCSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NSCA-induced cAMP accumulation pre-incubated for 15 mins by enzyme immunoassay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.43, ALogP 4.23, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): c1nc(CCNC2CCCCC2)c[nH]1
InChIKey: OKJFYIHINPOKMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 193.29, ALogP 1.87, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): c1ccc(NCCc2c[nH]cn2)cc1
InChIKey: JNHQUQHJWWFGKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 187.25, ALogP 2.06, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Cc1ccc(NCCc2c[nH]cn2)cc1
InChIKey: OOTAMYWJHGNDAH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 201.27, ALogP 2.37, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): Cc1ccc(NCCc2c[nH]cn2)cc1C
InChIKey: GHCPLWBMALOXTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 215.3, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(NCCc2c[nH]cn2)cc1
InChIKey: CAUIWLDBMLQRJD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 243.35, ALogP 3.36, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): CC(C)(C)c1cccc(NCCc2c[nH]cn2)c1
InChIKey: LRIVTYQQFCXAFC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 243.35, ALogP 3.36, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2ccccc2)c(C(=O)NCc2ccccn2)c1
InChIKey: BXTHWNJLGBFQMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.5, ALogP 2.81, HBA 5, HBD 2, PSA 102.15, QED 0.66
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)ccc1SCCc1ccccc1
InChIKey: MBXJFMPDXDLKOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.52, ALogP 2.04, HBA 5, HBD 2, PSA 98.49, QED 0.5
Compound (SMILES): CC(C)CNC(=O)c1cc(S(N)(=O)=O)ccc1SC(C)C
InChIKey: RGQAMWOBJSCLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.48, ALogP 2.22, HBA 4, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)ccc1SC1CCCC1
InChIKey: REHYANQPPHOBGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.46, ALogP 2.12, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)c(C(=O)NCc2ccccc2)c1
InChIKey: ZULOSPOKQJSTNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 430.51, ALogP 2.1, HBA 5, HBD 2, PSA 123.4, QED 0.62
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: PWAINXTYUTUOAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.43, ALogP 1.63, HBA 5, HBD 2, PSA 102.15, QED 0.86
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(C(=O)c1ccc(F)cc1)C3
InChIKey: RTRVVHLTJHRRNU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 2.87, HBA 5, HBD 2, PSA 91.14, QED 0.7
Compound (SMILES): CC(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: WEIPWMGBTKAMHJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.52, ALogP 3.46, HBA 5, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CCC(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DIDFCPKJAIBIBS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.55, ALogP 3.86, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: VJNYSWSPGHRGJX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 4.1, HBA 5, HBD 2, PSA 77.15, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: CYVDMGAAGFJWCN-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1
InChIKey: NMGQVIBOWRVISE-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.49, ALogP 2.41, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
InChIKey: DZMJATAIFBTELK-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 382.51, ALogP 2.14, HBA 5, HBD 1, PSA 68.6, QED 0.86
Compound (SMILES): C=C(C)CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: UBDOSSNOAHTFFO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.43, ALogP 3.51, HBA 7, HBD 1, PSA 107.77, QED 0.32
Compound (SMILES): C#CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: NWYIFYMTOOAKGA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.39, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.26
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: JNUAQNJRAJEFFU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.4, ALogP 3.12, HBA 7, HBD 1, PSA 107.77, QED 0.33
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PJUANMXBJUTMEE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.38, ALogP 2.73, HBA 7, HBD 1, PSA 107.77, QED 0.35
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: XMBMZQNYOBLUEK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.38, ALogP 2.73, HBA 7, HBD 1, PSA 107.77, QED 0.35
Compound (SMILES): Cc1ccc2ccc(-c3ccc(O)c(C#N)c3)cc2n1
InChIKey: LUNGUUZUIGBWQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.79, HBA 3, HBD 1, PSA 56.91, QED 0.72
Compound (SMILES): Cc1nc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c3)ccc2s1
InChIKey: GXRHWBFQOVAGDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 398.39, ALogP 4.37, HBA 6, HBD 0, PSA 80.05, QED 0.48
Compound (SMILES): Cc1nc2cc(-c3ccc(-c4ccc(F)cc4)c(C#N)c3)ccc2s1
InChIKey: YOHDJOWVKFHDNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 5.95, HBA 3, HBD 0, PSA 36.68, QED 0.45
Compound (SMILES): COCOc1ccc(-c2ccc3ccc(C)nc3c2)cc1C#N
InChIKey: HOOMEXBDURPSJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 304.35, ALogP 4.06, HBA 4, HBD 0, PSA 55.14, QED 0.68
Compound (SMILES): Cc1ccc2ccc(-c3ccc(OCc4ccccc4)c(C#N)c3)cc2n1
InChIKey: INOCIGKWKFGOCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 5.66, HBA 3, HBD 0, PSA 45.91, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of beta-1 adrenergic receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): FC(F)(F)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: IYAQEVMMAKJWDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 272.3, ALogP 3.76, HBA 2, HBD 1, PSA 28.68, QED 0.86
Compound (SMILES): COc1ccc(SCCc2c[nH]cn2)cc1
InChIKey: MFQHSSADNRVZAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 234.32, ALogP 2.75, HBA 3, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CN(C)CCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: UXOSWFONJFRLHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.5, ALogP 1.17, HBA 6, HBD 2, PSA 105.39, QED 0.75
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: VBOBKHQNIYRRAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.45, ALogP 1.26, HBA 6, HBD 2, PSA 111.38, QED 0.71
Compound (SMILES): COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: YFGZGDDAWQULRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 381.48, ALogP 1.65, HBA 6, HBD 2, PSA 111.38, QED 0.67
Compound (SMILES): CCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: VMQRRWYNFJEGEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.45, ALogP 2.02, HBA 5, HBD 2, PSA 102.15, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1
InChIKey: MGWPMEUXUFQQAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 413.52, ALogP 2.85, HBA 5, HBD 2, PSA 102.15, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: BWSSPVMQSGXOPK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.6, ALogP 4.49, HBA 5, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): CC(C)(C)CC(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: WBNUUTHVNVJVKP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.63, ALogP 4.88, HBA 5, HBD 2, PSA 77.15, QED 0.57
Compound (SMILES): O=C(Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3)C1CCCC1
InChIKey: LHBIEQDJQZBDIU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 458.61, ALogP 4.64, HBA 5, HBD 2, PSA 77.15, QED 0.58
Compound (SMILES): CCC(C)(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: QQXDCLSUQHUKKQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.63, ALogP 4.88, HBA 5, HBD 2, PSA 77.15, QED 0.55
Compound (SMILES): CN1CCN(CC(c2csc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: KHYNNQYNYMSTIB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 342.94, ALogP 3.43, HBA 4, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@H](c2csc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: KHYNNQYNYMSTIB-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.94, ALogP 3.43, HBA 4, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: BWOAFDUOQSWLKC-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 375.49, ALogP 2.36, HBA 4, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): CC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: UIGWTXCWWHYDSX-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIKey: JPXPPUOCSLMCHK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 332.31, ALogP 2.09, HBA 6, HBD 2, PSA 118.77, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)C1c1cccc([N+](=O)[O-])c1
InChIKey: BLGMHJNMFMHBPM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.45, ALogP 3.47, HBA 9, HBD 1, PSA 126.23, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccco2)C1c1cccc([N+](=O)[O-])c1
InChIKey: VKOCSWJPDGDWGJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.4, ALogP 3.34, HBA 8, HBD 1, PSA 120.91, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccs2)C1c1cccc([N+](=O)[O-])c1
InChIKey: HUCHXYSMXCKWIP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.47, ALogP 3.81, HBA 8, HBD 1, PSA 107.77, QED 0.42
Compound (SMILES): Cc1nc2cc(-c3ccc(OCc4ccccc4)c(C#N)c3)ccc2s1
InChIKey: GGOPQZHINXTGIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 5.72, HBA 4, HBD 0, PSA 45.91, QED 0.47
Compound (SMILES): Cc1ccc2ccc(-c3ccc(Cl)cc3C#N)cc2n1
InChIKey: BYFVDRQULSVRKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 278.74, ALogP 4.74, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): Cc1ccc2ccc(-c3ccc(-c4ccccc4)c(C#N)c3)cc2n1
InChIKey: AGKCPUQJKJZENU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.39, ALogP 5.75, HBA 2, HBD 0, PSA 36.68, QED 0.47
Compound (SMILES): Cc1ccc2ccc(-c3ccc(-c4ccc(F)cc4)c(C#N)c3)cc2n1
InChIKey: PQZMWEWZHYNTAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.38, ALogP 5.89, HBA 2, HBD 0, PSA 36.68, QED 0.46
Compound (SMILES): Cc1ccc2ccc(-c3ccc(-c4cccnc4)c(C#N)c3)cc2n1
InChIKey: DISGEWVPWGIQEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 321.38, ALogP 5.14, HBA 3, HBD 0, PSA 49.57, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCc2ccccn2)c1
InChIKey: UCCQGLWDGDGAGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.45, ALogP 2.76, HBA 6, HBD 2, PSA 115.04, QED 0.42
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1cccc(F)c1
InChIKey: AUKODXIXKPYFEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.42, ALogP 1.77, HBA 5, HBD 2, PSA 102.15, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1
InChIKey: LZNQOLHEWHQXON-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.5, ALogP 3.1, HBA 6, HBD 2, PSA 111.38, QED 0.55
Compound (SMILES): COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1cccc(F)c1
InChIKey: CTPNBKNKDDNPCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 399.47, ALogP 1.79, HBA 6, HBD 2, PSA 111.38, QED 0.65
Compound (SMILES): COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F
InChIKey: VGMNBWJHGVEWGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.44, ALogP 2.2, HBA 6, HBD 2, PSA 111.38, QED 0.36
Compound (SMILES): CCNc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: UGNFIQDGTUYKNT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.54, ALogP 3.94, HBA 5, HBD 2, PSA 60.08, QED 0.69
Compound (SMILES): CC(C)(C)CNc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DIAOPXQJRVGNLK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 432.62, ALogP 4.96, HBA 5, HBD 2, PSA 60.08, QED 0.6
Compound (SMILES): Cn1nc(N)c2c3c(c(N4CCCCC4)nc21)CN(Cc1ccccc1)CC3
InChIKey: SGUYQENZDHNYQM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 6056 nM (pChEMBL 5.21999979019165)
Descriptors: MW 376.51, ALogP 3.1, HBA 6, HBD 1, PSA 63.21, QED 0.76
Compound (SMILES): CC(=O)n1nc(N)c2c3c(c(N4CCCCC4)nc21)CN(Cc1ccccc1)CC3
InChIKey: FBEXOKGCNDBGIE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.52, ALogP 3.22, HBA 7, HBD 1, PSA 80.28, QED 0.72
Compound (SMILES): c1ccc(Cc2ccc(OCC3CCCCN3)cc2)cc1
InChIKey: YZRAMLLKPOGYCE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 281.4, ALogP 3.8, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CN1CCN(C[C@@H](c2csc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: KHYNNQYNYMSTIB-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 342.94, ALogP 3.43, HBA 4, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: GRUIIAQNNWQJPW-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CN1CCN(C[C@@H](c2cccc(Cl)c2)C2(N)CCCCC2)CC1
InChIKey: BHCVJMVHWIDLDP-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 335.92, ALogP 3.33, HBA 3, HBD 1, PSA 32.5, QED 0.92
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2Cc3ccccc3C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: AHZXPHRYECMLHI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 448.48, ALogP 3.71, HBA 7, HBD 1, PSA 107.77, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(Cl)cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ROJXAKIYKFGECC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.91, ALogP 4.44, HBA 7, HBD 1, PSA 107.77, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: XTFPDGZNWTZCMF-DHZHZOJOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.48, ALogP 4.26, HBA 7, HBD 1, PSA 107.77, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccccc2Cl)C1c1cccc([N+](=O)[O-])c1
InChIKey: PNDFQQDVFPOEOP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 486.91, ALogP 4.28, HBA 8, HBD 1, PSA 117, QED 0.25
Compound (SMILES): N#Cc1cc(-c2ccc3scnc3c2)ccc1-c1ccccc1
InChIKey: JZWOETATNMCUMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.4, ALogP 5.5, HBA 3, HBD 0, PSA 36.68, QED 0.49
Compound (SMILES): N#Cc1cc(-c2ccc3scnc3c2)ccc1-c1cccnc1
InChIKey: YINRDLFCSLEOLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.39, ALogP 4.9, HBA 4, HBD 0, PSA 49.57, QED 0.53
Compound (SMILES): Cc1cccc(C#Cc2cncc(C#N)c2)n1
InChIKey: ZWOWJRDKGWIZDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 219.25, ALogP 2.06, HBA 3, HBD 0, PSA 49.57, QED 0.64
Compound (SMILES): Cc1ccc2ccc(-c3cnc(Cl)c(C#N)c3)cc2n1
InChIKey: FCXAJLFDBPZDJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 279.73, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.63
Compound (SMILES): Cc1ccc2ccc(-c3cnc(-c4ccccc4)c(C#N)c3)cc2n1
InChIKey: NENPIXNGFVWRLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 321.38, ALogP 5.14, HBA 3, HBD 0, PSA 49.57, QED 0.51
Compound (SMILES): COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1
InChIKey: UMCSMCWCGKGVAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 417.46, ALogP 1.92, HBA 6, HBD 2, PSA 111.38, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCCc2ccccn2)c1
InChIKey: DNLAXQXZFNLJHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.48, ALogP 3.41, HBA 5, HBD 2, PSA 102.15, QED 0.39
Compound (SMILES): NCCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F
InChIKey: QGHOBAGZKQWLLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.46, ALogP 1.91, HBA 6, HBD 3, PSA 128.17, QED 0.32
Compound (SMILES): COc1ccc(CCCNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2c(F)c(F)cc(F)c2F)cc1
InChIKey: LQGBGIQOCRJGKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.54, ALogP 3.81, HBA 6, HBD 2, PSA 111.38, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cnc(Sc2ccc(F)c(F)c2)c(CO)c1
InChIKey: CRFZOUPYNGVSGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 332.35, ALogP 1.65, HBA 5, HBD 2, PSA 93.28, QED 0.89
Compound (SMILES): c1ccc(Oc2ccc(OCC3CCCCN3)cc2)cc1
InChIKey: CSJNBXMUZIPBKQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 283.37, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): c1ccc(Cc2ccc(OC[C@H]3CCCCN3)cc2)cc1
InChIKey: YZRAMLLKPOGYCE-GOSISDBHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 281.4, ALogP 3.8, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(Oc2ccc(OC[C@H]3CCCCN3)cc2)cc1
InChIKey: CSJNBXMUZIPBKQ-OAHLLOKOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.37, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): c1ccc(Oc2ccc(OC[C@@H]3CCCCN3)cc2)cc1
InChIKey: CSJNBXMUZIPBKQ-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 283.37, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): c1ccc(-c2ccc(Oc3ccc(OC[C@H]4CCCCN4)cc3)cc2)cc1
InChIKey: OFUKQKWKCUIKLJ-OAQYLSRUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 359.47, ALogP 5.67, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): c1ccc(-c2ccc(Oc3ccc(OC[C@@H]4CCCCN4)cc3)cc2)cc1
InChIKey: OFUKQKWKCUIKLJ-NRFANRHFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.47, ALogP 5.67, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.27, ALogP 2.83, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: XNTDNBYHJFCUMA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 295.39, ALogP 4.24, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: NGROOZMESKWZQC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.52, ALogP 4.57, HBA 7, HBD 1, PSA 107.77, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC(C)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: HAAYACSSCTVICJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.52, ALogP 4.74, HBA 7, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: WIRHBSQCWOVAMI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.54, ALogP 4.58, HBA 8, HBD 1, PSA 117, QED 0.22
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: JJNDZPAFHHQDRU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.49, ALogP 3.76, HBA 8, HBD 1, PSA 117, QED 0.26
Compound (SMILES): COc1ccc(CNCc2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1
InChIKey: ZCPIQKOKNVQSDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.52, ALogP 3.46, HBA 6, HBD 2, PSA 94.31, QED 0.54
Compound (SMILES): CCNCc1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1
InChIKey: GXDPLMDIWGKEAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.42, ALogP 2.27, HBA 5, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): COCCCNCc1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1
InChIKey: WRDOEWKDTJCVRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.48, ALogP 2.28, HBA 6, HBD 2, PSA 94.31, QED 0.62
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)cc(F)c1SC(C)C
InChIKey: FGYBFQBXPZITQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.41, ALogP 1.72, HBA 4, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)cc(F)c1SCC(C)C
InChIKey: DHFAPSANOAWJDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.44, ALogP 1.97, HBA 4, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2c(F)c(F)cc(F)c2F)nc1
InChIKey: VFNLQGFWLLNNHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of carbonic anhydrase 4
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 338.31, ALogP 2.44, HBA 4, HBD 1, PSA 73.05, QED 0.69