lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@H](C)C2)c(C)c1
InChIKey: AABXKSSFGQCWAA-OAHLLOKOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 344.46, ALogP 3.44, HBA 6, HBD 0, PSA 54.63, QED 0.8
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C)c1
InChIKey: AABXKSSFGQCWAA-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 344.46, ALogP 3.44, HBA 6, HBD 0, PSA 54.63, QED 0.8
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)cc1
InChIKey: DHMUOXBEXPDVJI-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 3.14, HBA 6, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIKey: MCMCBDOVNWSRNM-UAPYVXQJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) autoparsylation after 60 mins
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.55, ALogP 3.78, HBA 6, HBD 2, PSA 107.87, QED 0.42
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccncc2)CC1
InChIKey: QUTSLYJVINTIIL-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 424.53, ALogP 3.31, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccccn2)CC1
InChIKey: LKLUJAFKWQGZNH-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 0.176 nM (pChEMBL 9.75)
Descriptors: MW 424.53, ALogP 3.31, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2cccc(Cl)c2)CC1
InChIKey: HNNOUHLGNDSYMQ-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 0.224 nM (pChEMBL 9.649999618530273)
Descriptors: MW 457.98, ALogP 4.57, HBA 5, HBD 2, PSA 84.08, QED 0.4
Compound (SMILES): N#Cc1cccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)c1
InChIKey: ZTMJFCMMULUTEL-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 448.55, ALogP 3.78, HBA 6, HBD 2, PSA 107.87, QED 0.42
Compound (SMILES): N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)ccc1Cl
InChIKey: BZWBNQLFSDLENC-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 0.323 nM (pChEMBL 9.489999771118164)
Descriptors: MW 482.99, ALogP 4.44, HBA 6, HBD 2, PSA 107.87, QED 0.38
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1Cl
InChIKey: VXCLLARJZBLHAR-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 482.99, ALogP 4.44, HBA 6, HBD 2, PSA 107.87, QED 0.38
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: ZNLWDFKEMBITLP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.46, ALogP 4.21, HBA 6, HBD 2, PSA 113.77, QED 0.41
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: HGMPUSYAOCCRQP-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.51, ALogP 3.75, HBA 6, HBD 2, PSA 113.77, QED 0.47
Compound (SMILES): O=C(CCc1nc2ncccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: ZBCTWQCRORRYGT-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 444.5, ALogP 3.14, HBA 7, HBD 2, PSA 126.66, QED 0.47
Compound (SMILES): O=C(CCc1nc2c(c(=O)[nH]1)CCCN2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: RXWZXVGCPOUNQT-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 448.53, ALogP 2.95, HBA 7, HBD 3, PSA 125.8, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: PAMUWGVDNNJVJY-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 461.55, ALogP 3.91, HBA 7, HBD 2, PSA 113.77, QED 0.33
Compound (SMILES): O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: TZBJUABBPHUUCL-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 457.53, ALogP 4.14, HBA 6, HBD 2, PSA 113.77, QED 0.43
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: IOMJPRIMVDNEHH-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 475.57, ALogP 4.3, HBA 7, HBD 2, PSA 113.77, QED 0.3
Compound (SMILES): O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: JKUCQWSEJQYAJC-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 489.6, ALogP 4.69, HBA 7, HBD 2, PSA 113.77, QED 0.21
Compound (SMILES): O=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: DJQNMMNQHCULEE-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.61, ALogP 4.02, HBA 7, HBD 2, PSA 113.77, QED 0.39
Compound (SMILES): O=C(CCSc1nccc(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: ZEMGNPBLWCWPSA-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 425.51, ALogP 3.14, HBA 7, HBD 2, PSA 113.77, QED 0.44
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1
InChIKey: MAJDINHMZAHJEQ-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.53, ALogP 4.05, HBA 5, HBD 2, PSA 84.08, QED 0.43
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccc(Cl)cc2)CC1
InChIKey: CFKUCYZMLBDUOB-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 457.98, ALogP 4.57, HBA 5, HBD 2, PSA 84.08, QED 0.4
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O
InChIKey: KJKOBDWTGMVEHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using (RREGGMSRPAS(p)VDG as substrate assessed as 32P[gamma-ATP] incorporation into substrate after 15 mins by autoradiography
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.21, ALogP 3.78, HBA 5, HBD 1, PSA 68.4, QED 0.51
Compound (SMILES): O=C(NO)C1CC(c2ccccc2)=NO1
InChIKey: JRNVQRORZQZTQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 206.2, ALogP 0.68, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): O=C(NO)C1CC(c2ccccc2Cl)=NO1
InChIKey: HPORMOUZMGGMJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 240.65, ALogP 1.34, HBA 4, HBD 2, PSA 70.92, QED 0.61
Compound (SMILES): O=C(NO)C1CC(c2cccc(Cl)c2)=NO1
InChIKey: MTFXZSBWHWTSAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 240.65, ALogP 1.34, HBA 4, HBD 2, PSA 70.92, QED 0.61
Compound (SMILES): O=C(NO)C1CC(c2ccc(Cl)cc2)=NO1
InChIKey: OYHUHDWWCMZMNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 240.65, ALogP 1.34, HBA 4, HBD 2, PSA 70.92, QED 0.61
Compound (SMILES): CCOc1ccccc1C1=NOC(C(=O)NO)C1
InChIKey: SXXAIEUIWZRMLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 250.25, ALogP 1.08, HBA 5, HBD 2, PSA 80.15, QED 0.62
Compound (SMILES): CCOc1ccc(C2=NOC(C(=O)NO)C2)cc1
InChIKey: JSIBQTUFSATRCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 250.25, ALogP 1.08, HBA 5, HBD 2, PSA 80.15, QED 0.62
Compound (SMILES): O=C(NO)C1CC(c2ccc(OCc3ccccc3)cc2)=NO1
InChIKey: NXVZYEJQVDIBNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 312.32, ALogP 2.26, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): CC1(C(=O)NO)CC(c2cccc(Cl)c2)=NO1
InChIKey: ZEFMLZQNWDROQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 254.67, ALogP 1.73, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): CC1(C(=O)NO)CC(c2cccc(Br)c2)=NO1
InChIKey: FIDQFYVQWHGSQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.12, ALogP 1.84, HBA 4, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): CC1(C(=O)NO)CC(c2cccc(F)c2)=NO1
InChIKey: CGAUMEHGWNQXTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 238.22, ALogP 1.21, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): CC1(C(=O)NO)CC(c2ccccc2F)=NO1
InChIKey: SDJONWUBZBNWBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 238.22, ALogP 1.21, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): CCOc1ccccc1C1=NOC(C(=O)NN)C1
InChIKey: LIIXPJYBLWARKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 0.57, HBA 5, HBD 2, PSA 85.94, QED 0.46
Compound (SMILES): CCOc1ccc(C2=NOC(C(=O)NN)C2)cc1
InChIKey: KUUUXHNKYMFSBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 0.57, HBA 5, HBD 2, PSA 85.94, QED 0.46
Compound (SMILES): CCc1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: NWRNRGJIWAAOQZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 275.36, ALogP 2.46, HBA 5, HBD 2, PSA 89.71, QED 0.89
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(-c3ccccc3Cl)[nH]c2n1
InChIKey: FBWLVRRYIQNMPL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.85, ALogP 4.21, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): Cc1ccccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: DJXADPDNJXCWOH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 337.43, ALogP 3.87, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): Cc1c(O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: GTQOUNMUULYWFG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 353.43, ALogP 3.58, HBA 6, HBD 3, PSA 109.94, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: GPGNHDACAOAHAF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 3.57, HBA 6, HBD 3, PSA 127.01, QED 0.62
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(-c3cccc(S(N)(=O)=O)c3)[nH]c2n1
InChIKey: XNHSEOXNPOIZSH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 402.48, ALogP 2.21, HBA 7, HBD 3, PSA 149.87, QED 0.59
Compound (SMILES): Cc1c(-c2nc3c(OCC4CCCCC4)nc(N)nc3[nH]2)cccc1S(N)(=O)=O
InChIKey: MTASIWVJZCLGMA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 416.51, ALogP 2.52, HBA 7, HBD 3, PSA 149.87, QED 0.58
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIKey: SCWPHCGAFQONFC-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated H3Kac14 peptide from His6-tagged human BAZ2B expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaLISA assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.16, ALogP 2.84, HBA 1, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): CNC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: MZPWJSWBDBDCMQ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated H3Kac14 peptide from His6-tagged human BAZ2B expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaLISA assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.73, ALogP 2.52, HBA 1, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): CNC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIKey: KCGVFRGBXDIEKT-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated H3Kac14 peptide from His6-tagged human BAZ2B expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaLISA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.18, ALogP 2.63, HBA 1, HBD 2, PSA 48.13, QED 0.77
Compound (SMILES): CNC(=O)c1ccccc1OC1CCOCC1
InChIKey: WZBIMVSWUWZIHN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using methanol by SPR assay
Measurement: Kd = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 235.28, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: SHHTZAIHGFNPTK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated H3Kac14 peptide from His6-tagged human BAZ2B expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaLISA assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): Oc1cccn(CCCCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: KKBWUMLCEOLIFW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.51, ALogP 4.83, HBA 6, HBD 1, PSA 55.87, QED 0.43
Compound (SMILES): Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1
InChIKey: XJIISYNHFPVOKX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 354.48, ALogP 4.36, HBA 6, HBD 1, PSA 55.87, QED 0.51
Compound (SMILES): Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1
InChIKey: UMNUGVFLLQQTGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.48, ALogP 4.36, HBA 6, HBD 1, PSA 55.87, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cn(CCCCCn2cccc(O)c2=S)nn1
InChIKey: ZZQIKZUTAYUCEC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.48, ALogP 4.36, HBA 6, HBD 1, PSA 55.87, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1
InChIKey: VSQFNTOUYWWNJN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.46, ALogP 3.92, HBA 7, HBD 1, PSA 79.66, QED 0.51
Compound (SMILES): N#Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1
InChIKey: QQYCFXUASOHQCY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 2831 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.46, ALogP 3.92, HBA 7, HBD 1, PSA 79.66, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1
InChIKey: CMJDUBQSUILDAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 383.52, ALogP 4.12, HBA 7, HBD 1, PSA 59.11, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1C(F)(F)F
InChIKey: JTAOPKUSQFJDRB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.46, ALogP 4.94, HBA 7, HBD 1, PSA 79.66, QED 0.42
Compound (SMILES): Oc1cccn(CCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: SQRYMZKXUARVLS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.4, ALogP 3.27, HBA 6, HBD 1, PSA 55.87, QED 0.73
Compound (SMILES): Oc1cccn(CCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: OCHYGOUFGBVTNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 326.43, ALogP 3.66, HBA 6, HBD 1, PSA 55.87, QED 0.55
Compound (SMILES): Oc1cccn(CCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: YYRBBLSWPCHZTE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.45, ALogP 4.05, HBA 6, HBD 1, PSA 55.87, QED 0.52
Compound (SMILES): COc1ccc2c(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c[nH]c2c1
InChIKey: CDVAZDPJSYGNKQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): Cn1cc(CCNC(=O)c2cc(=O)c3c(OCc4ccc(Br)cc4)cccc3o2)c2ccccc21
InChIKey: QUTDVNWSRCEZBF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 531.41, ALogP 5.6, HBA 5, HBD 1, PSA 73.47, QED 0.3
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: KUBLAVNHAQKCJD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 531.41, ALogP 5.93, HBA 4, HBD 1, PSA 75.54, QED 0.28
Compound (SMILES): CN(CCc1cn(C)c2ccccc12)C(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: PWCZFIOETPHZFX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 545.43, ALogP 5.94, HBA 5, HBD 0, PSA 64.68, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: KLACDMNKSODHOZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 561.43, ALogP 5.94, HBA 5, HBD 1, PSA 84.77, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4cc(OCc5ccc(Br)cc5)ccc4o3)c2c1
InChIKey: TZPQAJICYCJLLD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cc(=O)c2cc(OCc3ccc(Br)cc3)ccc2o1
InChIKey: HGRPVFKBQQJZOA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 531.41, ALogP 5.93, HBA 4, HBD 1, PSA 75.54, QED 0.28
Compound (SMILES): CN(CCc1cn(C)c2ccccc12)C(=O)c1cc(=O)c2cc(OCc3ccc(Br)cc3)ccc2o1
InChIKey: JHNSABJHZFNRCJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 545.43, ALogP 5.94, HBA 5, HBD 0, PSA 64.68, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4ccc(OCc5ccc(Br)cc5)cc4o3)c2c1
InChIKey: NTWNRLYBRGXSOK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): O=C(NCc1cn(Cc2ccccc2)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: MZRKEGQIAKLYGV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 545.39, ALogP 4.7, HBA 7, HBD 1, PSA 99.25, QED 0.3
Compound (SMILES): O=C(NCc1cn(Cc2ccc(Br)cc2)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: SZEZWSZHIXCOPS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 624.29, ALogP 5.47, HBA 7, HBD 1, PSA 99.25, QED 0.25
Compound (SMILES): O=C(NCc1cn(CCc2c[nH]c3ccccc23)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: BTPQGVOYZJETIT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 598.46, ALogP 5.38, HBA 7, HBD 2, PSA 115.04, QED 0.23
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)Cc1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1.Cl
InChIKey: YHTACBKBUMVFAW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.42, ALogP 6.29, HBA 4, HBD 1, PSA 58.47, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)Cc3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: SWVBKVBMDAMNEF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 547.45, ALogP 6.3, HBA 5, HBD 1, PSA 67.7, QED 0.23
Compound (SMILES): O=c1cc(NC2CCCCC2)c(-c2nc[nH]n2)nn1-c1ccccc1
InChIKey: CRZJAUQQVQGZNE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 transfected in CHO cells using 2,4-dichlorophenol/benzylamine as substrate incubated for 30 mins prior to benzylamine addition measured after 1 hr by spectrophotometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 336.4, ALogP 2.76, HBA 6, HBD 2, PSA 88.49, QED 0.76
Compound (SMILES): CC(C)Nc1cc(=O)n(-c2ccccc2)nc1-c1nc[nH]n1
InChIKey: VZIFGHQBDGDZHH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 transfected in CHO cells using 2,4-dichlorophenol/benzylamine as substrate incubated for 30 mins prior to benzylamine addition measured after 1 hr by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 296.33, ALogP 1.84, HBA 6, HBD 2, PSA 88.49, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3nn4c(C)nnc4c4ccccc34)ccc2N2CCN(C)CC2)cc1
InChIKey: APJDTDALQSVARU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56(Ac) peptide from CREBBP bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 543.65, ALogP 3.81, HBA 9, HBD 1, PSA 104.96, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NS(C)(=O)=O
InChIKey: ZACGKNYCBHUCNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of H2K9(Ac)K13(Ac)K15(Ac) peptide from BRD9 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.43, ALogP 2.93, HBA 6, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2ccccc21
InChIKey: XLUFPHQRHPTDJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 340.38, ALogP 0.74, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): Cn1ccnc1C(=O)Nc1cccnc1
InChIKey: QXFJLMJZUNRKRT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.07, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1sccc1C(=O)Nc1cccnc1
InChIKey: WUKQUARPVBIJSS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1scnc1C(=O)Nc1cccnc1
InChIKey: VUCUTQZMYSCIOI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1ocnc1C(=O)Nc1cccnc1
InChIKey: YJNVNKNYVIYPCH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.63, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1ccsc1C(=O)Nc1cccnc1
InChIKey: FUFKRTRPFBIIAB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1ncsc1C(=O)Nc1cccnc1
InChIKey: QLBYVTDOPMDCAJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccnc1
InChIKey: AOGLTGFTIMRCNZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.24, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)n1C
InChIKey: TWEWWCKLNULWKE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.26, ALogP 1.98, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): CCn1ncc(C(=O)Nc2cccnc2)c1C
InChIKey: QBDMLHQRWQFPND-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.86, HBA 4, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): Cc1c(C(=O)Nc2cccnc2)cnn1-c1ccccc1
InChIKey: UGJIHLUVFMLZJW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1ncc(C(=O)Nc2cccnc2)n1C
InChIKey: ARUNAMRHCYQJBF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.38, HBA 4, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): Cc1nn(C)cc1C(=O)Nc1cccnc1
InChIKey: MZBCFWVQEOOURS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.38, HBA 4, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): CCn1cc(C(=O)Nc2cccnc2)c(C)n1
InChIKey: GRYJMSHNDHNTFC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 233000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 230.27, ALogP 1.86, HBA 4, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): CCc1cc(C(=O)Nc2cccnc2)n(C)n1
InChIKey: LQDDNNFZFXBRLZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 481000 nM (pChEMBL 3.319999933242798)
Descriptors: MW 230.27, ALogP 1.63, HBA 4, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FDMYOEAMRHHXRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 174.88 nM (pChEMBL 6.760000228881836)
Descriptors: MW 573.6, ALogP 5.29, HBA 8, HBD 2, PSA 129.2, QED 0.32