lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) incubated for 5 mins by Alphascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium influx by calcium-4 based FLIPR analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cc1
InChIKey: OUTWSZAPEGAWEL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1gammadelta nAChR nAchR in human TE671 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1
InChIKey: KOTAZQOZDGBEDN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1gammadelta nAChR nAchR in human TE671 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.79
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KVVMSGAISWJACO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KIHCZOJSOYPCCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.36, ALogP 2.8, HBA 4, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as induction of intracellular Ca2+ influx by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1cccnc1
InChIKey: WQVOCWHVRYZKFN-MDWZMJQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 200.28, ALogP 2.19, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: KVVMSGAISWJACO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.37, ALogP 3.41, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(c1cnco1)N1CC2CNCC2C1
InChIKey: CRHHYTWGPWXCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(C1CC1)N1CC2CNCC2C1
InChIKey: OEWOQZPDLZUIGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 180.25, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CC2CNCC(C2)C1
InChIKey: SKFPODQWUBSOEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 194.28, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CC2CNC(C2)C1
InChIKey: HFALPZZGNQXIMP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: HFALPZZGNQXIMP-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: HFALPZZGNQXIMP-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC2C1
InChIKey: UXOBDWKUWQKDRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CC2CNCC(C2)C1
InChIKey: PSXPQUNJMZAIKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CC2CNC(C2)C1
InChIKey: JYUTVPNZUICOSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: JYUTVPNZUICOSN-BDAKNGLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: JYUTVPNZUICOSN-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 206.25, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC2C1
InChIKey: HZQBHNQELXWIPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccno1)N1CC2CNCC2C1
InChIKey: DFVICVZMQQSUPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cc1
InChIKey: OUTWSZAPEGAWEL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1gammadelta nAChR nAchR in human TE671 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1
InChIKey: KOTAZQOZDGBEDN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1gammadelta nAChR nAchR in human TE671 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cc1
InChIKey: OUTWSZAPEGAWEL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1gammadelta nAChR nAchR in human TE671 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 342.44, ALogP 3.29, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1
InChIKey: KOTAZQOZDGBEDN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1gammadelta nAChR nAchR in human TE671 cells assessed as stimulation of calcium flux by FLIPR
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: KANPVHVVSCMNDK-DHRITJCHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.84, ALogP 4.71, HBA 4, HBD 1, PSA 67.24, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-n2cnc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: WJWZBQQEQNLYFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 396.37, ALogP 5.69, HBA 3, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: VYDWXPSVGKFSAK-VULFUBBASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.89, ALogP 4.35, HBA 7, HBD 1, PSA 95.45, QED 0.23
Compound (SMILES): N#CC(c1cc(F)ccc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: QMWSXDHPWGITFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  255 nM (pChEMBL 6.5929999351501465)
Descriptors: MW 421.83, ALogP 5.03, HBA 4, HBD 0, PSA 58.68, QED 0.46
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC=C1C(=O)CCCC1=O
InChIKey: KGOLSIYBORZJTM-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.45, ALogP 3.74, HBA 6, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: XQIBBTXOAUPMRP-WYMPLXKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.84, ALogP 4.08, HBA 5, HBD 2, PSA 89.02, QED 0.48
Compound (SMILES): CC(N)COc1cnc(Cl)c(C=Cc2ccncc2)c1
InChIKey: OHPRWVPOPFGLJG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.77, ALogP 3.03, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): Cc1c(C(=O)N/N=C/C(C)C)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: XBXWCOYVHOGGDY-VIZOYTHASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.31, ALogP 2.76, HBA 4, HBD 2, PSA 100.39, QED 0.51
Compound (SMILES): COc1cc(C(=O)N/N=C(\C)c2ccc(NC(=O)Cc3ccccc3)cc2)ccc1O
InChIKey: CMJWEGJSWKSYMW-WGOQTCKBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.47, ALogP 3.74, HBA 5, HBD 3, PSA 100.02, QED 0.4
Compound (SMILES): CC(C)c1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1
InChIKey: HAFZREDNQJQQKJ-WJDWOHSUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.43, ALogP 2.88, HBA 6, HBD 0, PSA 60.15, QED 0.57
Compound (SMILES): OC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: WYLVFMBGPRCDQF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.44, ALogP 4.11, HBA 4, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): C=CCC1(/C=N/O)CCOC(C)(C)C1
InChIKey: GKJAJIHVAWHLHQ-FMIVXFBMSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 197.28, ALogP 2.6, HBA 3, HBD 1, PSA 41.82, QED 0.33
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIKey: RMEXPIKDFVTXQO-ZMOGYAJESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.42, ALogP 3.74, HBA 5, HBD 2, PSA 89.02, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: MSNRYQLOMIQMBP-DHRITJCHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.41, ALogP 3.79, HBA 6, HBD 1, PSA 85.7, QED 0.42
Compound (SMILES): Cc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1
InChIKey: JVGYVWIHLXCCDF-LPYMAVHISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.39, ALogP 4.66, HBA 5, HBD 2, PSA 95.96, QED 0.39
Compound (SMILES): OC1=C(/C=N/c2ccc3c(c2)OCO3)CCc2ccccc21
InChIKey: PDICAZYAWFUCRU-VXLYETTFSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 828.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 293.32, ALogP 4.03, HBA 4, HBD 1, PSA 51.05, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)N(CCN)CCO)c2)n1
InChIKey: XMEBXAAIDQRNQS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.63, ALogP 4.36, HBA 6, HBD 4, PSA 125.51, QED 0.28
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/c1ccc(Br)s1
InChIKey: NFFANRPUQGNVSX-VIZOYTHASA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.27, ALogP 3.34, HBA 7, HBD 1, PSA 55.96, QED 0.57
Compound (SMILES): Fc1cccc(-c2c[nH]c3ncccc23)c1
InChIKey: JIYNLLZDWHPTOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: PCIQICUCFSHXAI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 387.85, ALogP 2.97, HBA 6, HBD 1, PSA 80.54, QED 0.75
Compound (SMILES): Cn1c(SCC(N)=O)nnc1-c1sc2cc(Cl)ccc2c1Cl
InChIKey: BGHHFDAQYUBEJF-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 373.29, ALogP 3.58, HBA 6, HBD 1, PSA 73.8, QED 0.71
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
InChIKey: OWRXHGAFWZFFCW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.95, ALogP 3.55, HBA 9, HBD 3, PSA 123.7, QED 0.42
Compound (SMILES): Cn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: SEZWJJJSIXKMJH-LICLKQGHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.33, ALogP 2.9, HBA 5, HBD 2, PSA 70.89, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1O
InChIKey: XCISAXFAJRYOEW-WOJGMQOQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.41, ALogP 3.26, HBA 7, HBD 1, PSA 72.53, QED 0.57
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1(c2ccc(Cl)cc2)CCC1
InChIKey: KTMKRMIBXXJZFF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 427.93, ALogP 4.21, HBA 3, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): COC(=O)c1cc(=O)n(-c2ccccc2)/c(=N/c2ccccc2)s1
InChIKey: SBZRSIFDVSANPI-HNENSFHCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.39, ALogP 2.92, HBA 6, HBD 0, PSA 60.66, QED 0.69
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccccc1
InChIKey: CCINUCVYCWIIPV-OEAKJJBVSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 389.41, ALogP 3.17, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(=O)O)ccc4F)cc3)c12
InChIKey: XAHJIRNRDAKTEF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 405.39, ALogP 4.29, HBA 4, HBD 5, PSA 133.13, QED 0.35
Compound (SMILES): Cn1c(SCC(=O)N(Cc2ccccc2)Cc2ccco2)nnc1-c1ccc(F)cc1
InChIKey: FBDBVBZPNSVMHC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.51, ALogP 4.54, HBA 6, HBD 0, PSA 64.16, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(-c3ccncc3)nc3ccccc23)o1
InChIKey: PVWHFHMOORRRTM-YDZHTSKRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.39, ALogP 3.96, HBA 5, HBD 1, PSA 80.38, QED 0.44
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc2nonc2c1
InChIKey: UGWZCRYSUHLGEU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 50220 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.7, ALogP 2.35, HBA 6, HBD 1, PSA 103.6, QED 0.34
Compound (SMILES): COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)c(O)c3)cc(C)nc12
InChIKey: LSDJWAQYWLHDKR-UFFVCSGVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.26
Compound (SMILES): CCn1ncc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1C
InChIKey: KMGBPBCRMHXXEY-NVMNQCDNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.39, ALogP 2.36, HBA 5, HBD 1, PSA 68.51, QED 0.66
Compound (SMILES): C/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O
InChIKey: JGGMVWOFVXGNGI-NSIKDUERSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.31, ALogP 1.06, HBA 5, HBD 3, PSA 100.85, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(O)c3)s2)cc1
InChIKey: OCCKQEHFGGLPHK-KEBDBYFISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.44, ALogP 2.2, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1
InChIKey: XFTPNRUQKBIHDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.57, HBA 5, HBD 1, PSA 70.26, QED 0.63
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: LDIYKAIBQSIQBY-RIYZIHGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COc3cccc4cccnc34)cc2)cc1OC
InChIKey: AIZKZMISPKOJRM-LQKURTRISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 441.49, ALogP 4.59, HBA 6, HBD 1, PSA 82.04, QED 0.32
Compound (SMILES): COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)c1
InChIKey: YGRCSAYPDUNOMP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89166 nM (pChEMBL 4.050000190734863)
Descriptors: MW 470.53, ALogP 4.11, HBA 6, HBD 1, PSA 85.17, QED 0.47
Compound (SMILES): CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1cccc(C)c1
InChIKey: AEZPWELMVVEUDC-YKQZZPSBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 501.58, ALogP 5.36, HBA 6, HBD 2, PSA 106.09, QED 0.19
Compound (SMILES): COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC
InChIKey: IRORMKXGODJXQY-QPJQQBGISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.76, ALogP 4.23, HBA 6, HBD 1, PSA 64.97, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1COC(c2ccccc2C(F)(F)F)=N1
InChIKey: VSIJMJFFSWSZGH-VIFPVBQESA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.21, ALogP 2.02, HBA 4, HBD 0, PSA 47.89, QED 0.77
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: SQMSHHDRNSVCFL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 461.95, ALogP 4.62, HBA 7, HBD 1, PSA 89.77, QED 0.47
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: UZEQLJWIRJSVFS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 3.23, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)N/N=C\c2ccoc2)c1
InChIKey: HRPLZBGEUNSYDC-NVNXTCNLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 274.28, ALogP 2.06, HBA 5, HBD 1, PSA 73.06, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1
InChIKey: UXVALRZSXOFZRO-AWQFTUOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.38, ALogP 1.87, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): O=C(CS)Nc1ccccc1
InChIKey: DLVKRCGYGJZXFK-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 167.23, ALogP 1.55, HBA 2, HBD 2, PSA 29.1, QED 0.64
Compound (SMILES): C#Cc1cn(C2CCCC2)c2ncnc(N)c12
InChIKey: ATGVCJYHNOSZEV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.28, ALogP 2.11, HBA 4, HBD 1, PSA 56.73, QED 0.76