lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@@H](CSc2ccccc2)CC(=O)N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: DYYRLZUFRPPSOW-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 678.76, ALogP 5.34, HBA 9, HBD 2, PSA 147.95, QED 0.12
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2nc3ccccc3s2)o1
InChIKey: WRYUQDYTDHZOQS-SRZZPIQSSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (unknown origin) by luminescence proximity assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 377.43, ALogP 5.01, HBA 6, HBD 2, PSA 87.72, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)c1
InChIKey: OWUDGUNBNDBXHA-RGVLZGJSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 4.7, HBA 6, HBD 2, PSA 87.72, QED 0.4
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: VVEBCFHKQVSMJG-WSDLNYQXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by surface plasmon resonance assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.43, ALogP 5.09, HBA 6, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: GRQTWRLIEGCBGG-WSDLNYQXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.43, ALogP 5.09, HBA 6, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: QZCBEFNXLHNKQA-WSDLNYQXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.43, ALogP 5.09, HBA 6, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: UFIMIIKAXKLPOS-FOKLQQMPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 411.87, ALogP 5.74, HBA 6, HBD 2, PSA 87.72, QED 0.32
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: HUTHJKJCAXGZKP-FOKLQQMPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.87, ALogP 5.74, HBA 6, HBD 2, PSA 87.72, QED 0.32
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2Cl)o1
InChIKey: PWBWDOHRPGMQQO-FOKLQQMPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 411.87, ALogP 5.74, HBA 6, HBD 2, PSA 87.72, QED 0.32
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1
InChIKey: QVOOHFQRBQONRK-FOKLQQMPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.43, ALogP 4.79, HBA 7, HBD 3, PSA 125.02, QED 0.3
Compound (SMILES): CO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OC)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: OPQRAMFGJCBMJP-XPWFQUROSA-N
Target: Cyclic di-GMP phosphodiesterase RocR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HX69
Assay: Competitive binding affinity to Pseudomonas aeruginosa PAO1 His6-tagged RocR expressed in Escherichia coli BL21 (DE3) after 5 mins in presence of [32P]-c-di-GMP
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 718.47, ALogP -1.74, HBA 20, HBD 6, PSA 327.62, QED 0.13
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(=O)(O)OC[C@H]3O2)c(=O)[nH]1
InChIKey: AUNAGJOXGMZWKZ-WGWHJZDNSA-N
Target: Cyclic di-GMP phosphodiesterase RocR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HX69
Assay: Competitive binding affinity to Pseudomonas aeruginosa PAO1 His6-tagged RocR expressed in Escherichia coli BL21 (DE3) after 5 mins in presence of [32P]-c-di-GMP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 658.42, ALogP -0.99, HBA 18, HBD 6, PSA 309.16, QED 0.14
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
InChIKey: RKBIDRCIXOIYKC-MJIGAOGXSA-N
Target: Cyclic di-GMP phosphodiesterase RocR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HX69
Assay: Competitive binding affinity to Pseudomonas aeruginosa PAO1 His6-tagged RocR expressed in Escherichia coli BL21 (DE3) after 5 mins in presence of [32P]-c-di-GMP
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 694.4, ALogP -1.09, HBA 18, HBD 6, PSA 309.16, QED 0.14
Compound (SMILES): CN1C(=O)/C(=C\c2c[nH]c3ccccc23)N(C)C1=O
InChIKey: WUQMPTDEQHJERM-KPKJPENVSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Modulation of recombinant GlyR-alpha3 (unknown origin) expressed in HEK293 cells assessed as inhibition of glycine-induced current by automated planar patch-clamp automated electrophysiology assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 255.28, ALogP 2.03, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CN1C(=N)N(C)[C@@]2(C1=O)c1[nH]c3ccccc3c1C[C@@]1(C(=O)N(C)C(=N)N1C)[C@@H]2c1c[nH]c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRHNPVPJYZMXBQ-NFHUNPLISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Modulation of recombinant GlyR-alpha1 (unknown origin) expressed in HEK293 cells assessed as inhibition of glycine-induced current by automated planar patch-clamp automated electrophysiology assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 508.59, ALogP 2.6, HBA 4, HBD 4, PSA 126.38, QED 0.32
Compound (SMILES): CN1C(=O)NC(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: PQHURGADVOOPAU-IZZDOVSWSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Modulation of recombinant GlyR-alpha3 (unknown origin) expressed in HEK293 cells assessed as inhibition of glycine-induced current by automated planar patch-clamp automated electrophysiology assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 241.25, ALogP 1.69, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(NC(=O)C(C)C)OC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZTHKKXRUWPXBOP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 432.43, ALogP 2.7, HBA 8, HBD 1, PSA 134.07, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(NC(C)=O)OC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVYWBPDTCVVEHO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 404.38, ALogP 2.07, HBA 8, HBD 1, PSA 134.07, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)OC(NC(C)=O)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: RVZJHCOBQUFIHN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 418.4, ALogP 2.45, HBA 8, HBD 1, PSA 134.07, QED 0.42
Compound (SMILES): CSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
InChIKey: YUORQZNVVXGLHT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.41, ALogP 3.18, HBA 7, HBD 1, PSA 93.83, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: IAWAKCIJMCLLBY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 16130 nM (pChEMBL 4.789999961853027)
Descriptors: MW 407.45, ALogP 3.66, HBA 8, HBD 0, PSA 111.34, QED 0.43
Compound (SMILES): COC(=O)N1C(SC)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: LKMPQVKFYZRLGB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 407.45, ALogP 3.66, HBA 8, HBD 0, PSA 111.34, QED 0.43
Compound (SMILES): CNC1=NC(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)N1C(=O)OC(C)C
InChIKey: MPCUTGXKOHUUSY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.4, ALogP 2.52, HBA 8, HBD 1, PSA 123.37, QED 0.48
Compound (SMILES): CNC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N1C(=O)OC
InChIKey: KNVRCGNMKJOXOX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 390.4, ALogP 2.52, HBA 8, HBD 1, PSA 123.37, QED 0.48
Compound (SMILES): COC(=O)SC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N1C(=O)OC
InChIKey: XZXOCOTXFGUHSA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.46, ALogP 3.8, HBA 10, HBD 0, PSA 137.64, QED 0.29
Compound (SMILES): COC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: KYAYYORCSGKDDP-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 377.35, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.49
Compound (SMILES): COC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: KYAYYORCSGKDDP-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 377.35, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.49
Compound (SMILES): COC(=O)N1C(=S)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: GGASCTFNVPPRQG-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 393.42, ALogP 2.82, HBA 7, HBD 1, PSA 111.01, QED 0.36
Compound (SMILES): COC(=O)N1C(=S)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: GGASCTFNVPPRQG-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 393.42, ALogP 2.82, HBA 7, HBD 1, PSA 111.01, QED 0.36
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)OC(C)C)C(=O)N1
InChIKey: MSKZFZOPRWQKKK-MRXNPFEDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 405.41, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)OC(C)C)C(=O)N1
InChIKey: MSKZFZOPRWQKKK-INIZCTEOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.41, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: BJAAKWGGMVPQSS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 376.37, ALogP 2.28, HBA 8, HBD 1, PSA 130.99, QED 0.47
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(N)O1
InChIKey: CJAYJOPOFLZZNK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 404.42, ALogP 3.06, HBA 8, HBD 1, PSA 130.99, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: VMFSQYFNNBSXEW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 18890 nM (pChEMBL 4.71999979019165)
Descriptors: MW 291.26, ALogP 1.4, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: HVTWQRXLPHDMEC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.03, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)NC(=S)NC1c1cccc([N+](=O)[O-])c1
InChIKey: WKXYLZFLLHRNCP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.33, ALogP 1.56, HBA 5, HBD 2, PSA 93.5, QED 0.38
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1
InChIKey: WPWCZDIAJOUDBH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.39, ALogP 2.34, HBA 5, HBD 2, PSA 93.5, QED 0.38
Compound (SMILES): COC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: KYAYYORCSGKDDP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.35, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.49
Compound (SMILES): COC(=O)N1C(=S)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: GGASCTFNVPPRQG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.42, ALogP 2.82, HBA 7, HBD 1, PSA 111.01, QED 0.36
Compound (SMILES): CCOC(=O)N1C(=O)NC(C(C)C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: LARHMOBPXCKZBP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 24470 nM (pChEMBL 4.610000133514404)
Descriptors: MW 391.38, ALogP 2.9, HBA 7, HBD 1, PSA 128.08, QED 0.46
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=O)N(C(=O)C(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: VZKTUIHVVJVDPO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 2.93, HBA 6, HBD 1, PSA 118.85, QED 0.47
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)C(C)C)C(=O)N1
InChIKey: SQIJWVKWTBZTJF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 389.41, ALogP 3.07, HBA 6, HBD 1, PSA 118.85, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: GVTNAPNZEMWMKX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 377.35, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.49
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=O)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZHQUFYKOKIITMM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 405.41, ALogP 3.29, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)OC(C)C)C(=O)N1
InChIKey: MSKZFZOPRWQKKK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.41, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): CC(C)OC(=O)C1=C(C(C)C)NC(=O)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: HGOXWCJNVIMSIE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 433.46, ALogP 4.07, HBA 7, HBD 1, PSA 128.08, QED 0.41
Compound (SMILES): COC(=O)N1C(=O)N(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C
InChIKey: XBHIDAKVJKFMAW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.39, ALogP 3.13, HBA 9, HBD 0, PSA 145.59, QED 0.3
Compound (SMILES): CCOC(=O)N1C(=O)N(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C1C
InChIKey: WRSFXMVDUKDKJP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 13930 nM (pChEMBL 4.860000133514404)
Descriptors: MW 435.39, ALogP 3.13, HBA 9, HBD 0, PSA 145.59, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: YLGPYAGLYBTIEU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.34, ALogP 1.89, HBA 8, HBD 1, PSA 130.99, QED 0.48
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)NNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c2)c(Cl)c1
InChIKey: KIKQEWIBMAXBON-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 946.26, ALogP 12.09, HBA 9, HBD 5, PSA 176.16, QED 0.04
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: FYHKPZFIVNTTHR-DTAGWJSLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NLQIFYWAHULSET-CIGJFPSUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 534.46, ALogP 4.52, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NLQIFYWAHULSET-KYVJPXILSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 534.46, ALogP 4.52, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YPBSIJVXMPPDCG-GPJJJBLTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YPBSIJVXMPPDCG-IDOSGCAJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)O)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: JRYWEKQNCYQQAJ-NKUCUZEISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 536.48, ALogP 4.77, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MZBOZBMARIQZGX-SRZCFZEISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MZBOZBMARIQZGX-GRRGFIRHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@H](NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NDYCCWGAHKMHEY-IDOSGCAJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 611.57, ALogP 4.08, HBA 5, HBD 4, PSA 116.4, QED 0.39
Compound (SMILES): CCCC(O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: WGABQFRWHDCFEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-K1 cells after 60 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.31, ALogP 0.36, HBA 9, HBD 2, PSA 120.56, QED 0.71
Compound (SMILES): CCC(O)Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: AHNTZNKPFIDJQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 1 hr by competitive binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): CC(O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): C[C@H](O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-ZETCQYMHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-K1 cells after 60 mins
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): C[C@@H](O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-SSDOTTSWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Binding Assay: The protein concentration of membrane suspension was determined using the Bradford method (Pierce, Rockford, Ill., USA) with bovine albumin as standard. Competition binding experiments were performed by incubating membranes (5-10 μg of protein/sample) with a single concentration of the A2a antagonist [3H]ZM241385 (Biotrend, Cologne, Germany) (2 nmol/l), in the presence of various concentrations (ranging from 10−5 to 10−11 mol/l) of test and reference compounds in 96-well filter plates (MultiScreen system, cat. MAFBN0B10, Millipore, Billerica, Mass., USA) for one h at 4° C. in a total volume of 200 μl/well of appropriate buffer (50 mmol/l Tris-HCl, pH 7.4, 10 mmol/l MgCl2). Nonspecific binding was determined in the presence of 10 μmol/l cold ZM241385 (Tocris, Ellisville, Mo., USA). At the end of incubation, bound and free radioligands were separated by filtering the 96-well filter plates using a Millipore filtration apparatus (MultiScreenHTS vacuum manifold).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21
InChIKey: LXKQSSJIYWOEPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-K1 cells after 60 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 288.31, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.63
Compound (SMILES): CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: PLXYHOBIHWLDSZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-K1 cells after 60 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.3, ALogP 0.05, HBA 9, HBD 1, PSA 117.4, QED 0.72
Compound (SMILES): COc1ccccc1CNCCCCCNCCCCCCNCCCCCNCc1ccccc1OC
InChIKey: RVOLITKRHDUTJL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 526.81, ALogP 5.66, HBA 6, HBD 4, PSA 66.58, QED 0.13
Compound (SMILES): COc1ccccc1CNCCCCCCCCNCCCCCCNCCCCCCCCNCc1ccccc1OC
InChIKey: RIHAWJMDOZTVEP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
Measurement: IC50 = 256.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 610.97, ALogP 8, HBA 6, HBD 4, PSA 66.58, QED 0.06
Compound (SMILES): c1ccc(C(CNCCCCCCNCCCCCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: VJLOICDTFGWPKE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 759.22, ALogP 12.03, HBA 4, HBD 4, PSA 48.12, QED 0.04
Compound (SMILES): COc1ccc(-c2cn(CCc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: PWEYBJDRCVBGCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 358.42, ALogP 1.84, HBA 6, HBD 1, PSA 100.1, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: HAWCZVJGMWCISJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.79, ALogP 2.24, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: PXXABLSRVVOELC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.37, ALogP 1.64, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: KYHFEXDYGOYACU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.36, ALogP 1.78, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: LYHTZPYTBPFEHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.82, ALogP 2.29, HBA 5, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: YRRUTSUZUKXGPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.4, ALogP 1.95, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: XRRZDXGYZQIPLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.4, ALogP 1.65, HBA 6, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(-c3ccccc3)nn2)cc1
InChIKey: CMUMSCGMRBNTLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.4, ALogP 1.84, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: NDLMVZATUZAJOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 1.97, HBA 5, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: RXDJXJSNFDTBPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.84, ALogP 2.49, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Cc1ccc(-c2cn(CCc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: VRGATHDOGPBMPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 342.42, ALogP 2.14, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): COC(=O)COc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: BSJTVVGTMDAIPO-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.78, ALogP 8.69, HBA 4, HBD 0, PSA 44.76, QED 0.23
Compound (SMILES): CCCCCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: XLWMEOLIGYXVRQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 462.63, ALogP 6.23, HBA 5, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: MPFYKLBCIDCZJG-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.71, ALogP 7.4, HBA 5, HBD 1, PSA 82.06, QED 0.18
Compound (SMILES): C/C(=C\COC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: GLIRWLJIRNITTL-LTBGKYDCSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 586.85, ALogP 9.09, HBA 5, HBD 1, PSA 82.06, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: AVEDYHXFWITSAP-CZHHEZJISA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.69, ALogP 7.12, HBA 5, HBD 1, PSA 82.06, QED 0.24
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: KZJJOGVNMJKCMR-RQALOGEDSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.08, ALogP 9.06, HBA 2, HBD 1, PSA 42.23, QED 0.3
Compound (SMILES): C/C(=C\Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: VXRDMDBFZQPZFB-HCKKOKALSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.24, ALogP 11.02, HBA 2, HBD 1, PSA 42.23, QED 0.18
Compound (SMILES): Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: LCFWOFKPFDWYLR-ADUHFSDSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 488.75, ALogP 8.6, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: LCFWOFKPFDWYLR-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 488.75, ALogP 8.6, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: DLJWNISVSXDVIC-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.51, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): CCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: XCHAEIXVWCULFP-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.59, ALogP 6.69, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: OJZKZGVSDVRSAW-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 446.67, ALogP 7.86, HBA 3, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): C/C(=C\COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: DMIFJFOCRQPHBQ-GJRZQOFLSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 528.82, ALogP 9.54, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: ZBVJDDJVOXZAKW-QUIOSVDYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 454.65, ALogP 7.58, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: BBFCQQTZKFDANQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 420.55, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(Br)cc32)N1C(=O)c1ccc(Cl)cc1
InChIKey: ZZEPVIBLHIVGMP-JXFKEZNVSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells assessed as reduction in thallium fluorescent signal incubated for 15 mins followed by LOX addition measured after 15 mins by FluxOR green dye based fluorescence analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 495.78, ALogP 4.03, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCCC5)cc4)cc23)cc1
InChIKey: IVIDJNDYMLDNQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora kinase A catalytic domain (123 to 401 amino acids) (unknown origin) expressed in sf9 cells using tetra(LRRWSLG) as substrate preincubated for 15 mins prior to substrate addition measured after 90 mins by luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 576.7, ALogP 7.05, HBA 7, HBD 3, PSA 104.55, QED 0.15
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1
InChIKey: PRBZWJDAVYGYMK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora kinase A catalytic domain (123 to 401 amino acids) (unknown origin) expressed in sf9 cells using tetra(LRRWSLG) as substrate preincubated for 15 mins prior to substrate addition measured after 90 mins by luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 591.72, ALogP 5.81, HBA 8, HBD 3, PSA 107.79, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCOCC5)cc4)cc23)cc1
InChIKey: RYRNCJFZRJMLKN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora kinase A catalytic domain (123 to 401 amino acids) (unknown origin) expressed in sf9 cells using tetra(LRRWSLG) as substrate preincubated for 15 mins prior to substrate addition measured after 90 mins by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.67, ALogP 5.9, HBA 8, HBD 3, PSA 113.78, QED 0.18
Compound (SMILES): CCN(CCO)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIKey: MGYRISCZOPEGNR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged Aurora kinase A catalytic domain (123 to 401 amino acids) (unknown origin) expressed in sf9 cells using tetra(LRRWSLG) as substrate preincubated for 15 mins prior to substrate addition measured after 90 mins by luminescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 580.69, ALogP 5.88, HBA 8, HBD 4, PSA 124.78, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCC(O)CC5)cc4)cc23)cc1
InChIKey: WEVRAOPLGYJTLY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 592.7, ALogP 6.02, HBA 8, HBD 4, PSA 124.78, QED 0.15