lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: ZNLWDFKEMBITLP-UHFFFAOYSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.46, ALogP 4.21, HBA 6, HBD 2, PSA 113.77, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)[C@H]1CC[C@H](NC(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIKey: VMBUCXFIOKWUID-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 448.52, ALogP 3.18, HBA 5, HBD 3, PSA 113.18, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)[C@H]1CC[C@@H](NC(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIKey: VMBUCXFIOKWUID-CALCHBBNSA-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 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 448.52, ALogP 3.18, HBA 5, HBD 3, PSA 113.18, QED 0.51
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) autoparsylation after 60 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.53, ALogP 2.95, HBA 7, HBD 3, PSA 125.8, QED 0.53
Compound (SMILES): O=C(N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1)[C@@H]1CCCN(Cc2nc3ccccc3c(=O)[nH]2)C1
InChIKey: LECKGDKGQOTQDA-YPAWHYETSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.61, ALogP 4.03, HBA 7, HBD 2, PSA 117.01, QED 0.4
Compound (SMILES): O=C(C[C@H]1CCCN1Cc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: LMHSDWZYDYHNTK-YPAWHYETSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 512.61, ALogP 4.17, HBA 7, HBD 2, PSA 117.01, QED 0.38
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 0.109 nM (pChEMBL 9.960000038146973)
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: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) autoparsylation after 60 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 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 = 0.237 nM (pChEMBL 9.619999885559082)
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: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 457.98, ALogP 4.57, HBA 5, HBD 2, PSA 84.08, QED 0.4
Compound (SMILES): COc1cccc(C)c1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: NTTLZWHECGTQFM-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 456.5, ALogP 4.06, HBA 5, HBD 3, PSA 113.18, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1C
InChIKey: PNZOHAXUSBHIDQ-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.5, ALogP 4.06, HBA 5, HBD 3, PSA 113.18, QED 0.39
Compound (SMILES): COc1ccccc1N(C)C(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: ROOHOSMNPFYMJG-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.5, ALogP 3.78, HBA 5, HBD 2, PSA 104.39, QED 0.44
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: GNEBCJSVBPOZPZ-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 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 478.53, ALogP 3.3, HBA 6, HBD 3, PSA 130.25, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)c2ccccc21
InChIKey: GCYUEQHGFFSDDR-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.48, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.45
Compound (SMILES): Cn1c(-c2ccc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)nc2ccccc21
InChIKey: RVPVNZDKRDVSFT-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.48, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.45
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: ZVQPDIXXDLIRTG-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.43, ALogP 4.3, HBA 5, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
InChIKey: JFBUVUMKVOWQCY-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 435.49, ALogP 4.55, HBA 4, HBD 3, PSA 103.53, QED 0.36
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: IOMKOJXIJDUDCA-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 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 435.49, ALogP 4.55, HBA 4, HBD 3, PSA 103.53, QED 0.36
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIKey: WZLCIXBHINBDSH-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 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 452.54, ALogP 5.28, HBA 5, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIKey: XTUCRUOEBAMBKA-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 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 437.46, ALogP 4.21, HBA 6, HBD 2, PSA 113.77, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21
InChIKey: XNLKEQIVUDXUTG-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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.29, ALogP 2.16, HBA 5, HBD 1, PSA 68.4, QED 0.55
Compound (SMILES): O=C1NC(=O)c2c1c1cnn(-c3ccccc3Cl)c1n1cccc21
InChIKey: MGQFXPFVHOHVSX-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 336.74, ALogP 2.82, HBA 5, HBD 1, PSA 68.4, QED 0.54
Compound (SMILES): Cc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O
InChIKey: BVAHVDHLRJHTPX-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.32, ALogP 2.47, HBA 5, HBD 1, PSA 68.4, QED 0.55
Compound (SMILES): COc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O
InChIKey: SUJBPFQBLXLFIJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.32, ALogP 2.17, HBA 6, HBD 1, PSA 77.63, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c1c(c3cccn32)C(=O)NC1=O
InChIKey: SNNXMXIKCVZEQI-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.32, ALogP 2.47, HBA 5, HBD 1, PSA 68.4, QED 0.55
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c3c(c4cccn4c21)C(=O)NC3=O
InChIKey: QGKSHMYSXCOXNO-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 330.35, ALogP 2.78, HBA 5, HBD 1, PSA 68.4, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O
InChIKey: NOGAMHMJRSGMSY-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.77, ALogP 3.12, HBA 5, HBD 1, PSA 68.4, QED 0.54
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Cl)c2c1c1c(c3cccn32)C(=O)NC1=O
InChIKey: KJKOBDWTGMVEHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using ATP/Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 47300 nM (pChEMBL 4.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 94500 nM (pChEMBL 4.03000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 72200 nM (pChEMBL 4.139999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 47600 nM (pChEMBL 4.320000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration by stopped-flow assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-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): Nc1ccc(CN2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]
InChIKey: FHDHHCLWUCHPAD-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 397.41, ALogP 2.05, HBA 6, HBD 3, PSA 143.79, QED 0.35
Compound (SMILES): CCN1C(=O)c2cccc3c(N)c(S(=O)(=O)[O-])cc(c23)C1=O.[K+]
InChIKey: KHEBHTWSWVRSQL-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 1.28, HBA 5, HBD 2, PSA 117.77, QED 0.49
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)c(O)c1
InChIKey: UQKQMDPBIOJNLZ-UHFFFAOYSA-N
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.3, ALogP 2.95, HBA 6, HBD 2, PSA 138.05, QED 0.41
Compound (SMILES): O=C(O)c1cc(O)ccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIKey: OYENYLRKKCVYEL-UHFFFAOYSA-N
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 378.3, ALogP 2.95, HBA 6, HBD 2, PSA 138.05, QED 0.41
Compound (SMILES): Nc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]
InChIKey: VCXKAQICIGECJZ-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 382.4, ALogP 2.46, HBA 5, HBD 2, PSA 117.77, QED 0.41
Compound (SMILES): Nc1cccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)c1.[K+]
InChIKey: CJNDIWZYUODTQO-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.4, ALogP 2.46, HBA 5, HBD 2, PSA 117.77, QED 0.41
Compound (SMILES): O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccc(Cl)cc1.[K+]
InChIKey: YMSYEKFJTDWZLK-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.83, ALogP 3.54, HBA 4, HBD 1, PSA 91.75, QED 0.54
Compound (SMILES): O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccc(Br)cc1.[K+]
InChIKey: GREMCOUESXQSKV-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.28, ALogP 3.65, HBA 4, HBD 1, PSA 91.75, QED 0.49
Compound (SMILES): Nc1ccccc1CN1C(=O)c2cccc3cc(S(=O)(=O)[O-])cc(c23)C1=O.[K+]
InChIKey: GSDXDXJOSFRMOU-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 2.46, HBA 5, HBD 2, PSA 117.77, QED 0.41
Compound (SMILES): O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccccc1.[K+]
InChIKey: XOIYIOVSMFKQQC-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 367.38, ALogP 2.88, HBA 4, HBD 1, PSA 91.75, QED 0.57
Compound (SMILES): O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccc(O)cc1.[K+]
InChIKey: UPGWQVHECFJMTA-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.38, ALogP 2.59, HBA 5, HBD 2, PSA 111.98, QED 0.53
Compound (SMILES): COc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]
InChIKey: FRTMXJILECVECY-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.41, ALogP 2.89, HBA 5, HBD 1, PSA 100.98, QED 0.54
Compound (SMILES): Cc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]
InChIKey: YNLBBWRNAWKULN-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 381.41, ALogP 3.19, HBA 4, HBD 1, PSA 91.75, QED 0.56
Compound (SMILES): CN(C)c1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]
InChIKey: HDCOMYDEBQXCDR-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 2.95, HBA 5, HBD 1, PSA 94.99, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[K+]
InChIKey: FISLMPLTSDNFPV-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.39, ALogP 2.58, HBA 5, HBD 2, PSA 129.05, QED 0.5
Compound (SMILES): O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccc(F)cc1.[K+]
InChIKey: PEJWOABPFDBKRQ-UHFFFAOYSA-M
Target: Clathrin heavy chain 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00610
Assay: Inhibition of recombinant GST-tagged clathrin heavy chain (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.37, ALogP 3.02, HBA 4, HBD 1, PSA 91.75, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2CCCCOP(=O)(O)OP(=O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIKey: QLSSVVPBPOLFQA-OYBGHCQBSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by whole-cell patch-clamp electrophysiology
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 499.31, ALogP -1.12, HBA 14, HBD 6, PSA 241.83, QED 0.16
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(CC(N)C(=O)O)cc1)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: URLJTZZETNAFHY-KJOCFMIJSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by whole-cell patch-clamp electrophysiology
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 510.4, ALogP -1.24, HBA 12, HBD 7, PSA 249.39, QED 0.18
Compound (SMILES): Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: AUMYXUITSNRXCL-VGKBRBPRSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by whole-cell patch-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 571.42, ALogP 1.89, HBA 13, HBD 5, PSA 221.6, QED 0.23
Compound (SMILES): Nc1ncnc2c1nc(-c1ccccc1)n2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)O1
InChIKey: HDAKJMFIHMDGRC-PRSHHIRJSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by whole-cell patch-clamp electrophysiology
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 619.42, ALogP -0.59, HBA 16, HBD 7, PSA 271.29, QED 0.14
Compound (SMILES): CC(=O)c1cccc(-c2nc3c(N)ncnc3n2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: RIFMTWBMMFTZKQ-DYCJETJYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by whole-cell patch-clamp electrophysiology
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 677.45, ALogP -1.41, HBA 18, HBD 8, PSA 308.59, QED 0.09
Compound (SMILES): Nc1ncnc2c1nc(-c1ccsc1)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: VXKSKKNHOLEBBH-PQGACECDSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by whole-cell patch-clamp electrophysiology
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 641.45, ALogP -1.55, HBA 18, HBD 8, PSA 291.52, QED 0.12
Compound (SMILES): Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: JPDYPPFZVJRWLC-BTOTZMDQSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by whole-cell patch-clamp electrophysiology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 635.42, ALogP -1.62, HBA 17, HBD 8, PSA 291.52, QED 0.12
Compound (SMILES): Cc1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: JCRUXUOXXNWWNZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.33, ALogP 2.2, HBA 5, HBD 2, PSA 89.71, QED 0.88
Compound (SMILES): CCc1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: NWRNRGJIWAAOQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
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: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 337.43, ALogP 3.87, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(C(F)(F)F)[nH]c2n1
InChIKey: DMTNMDIKSMRUDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.3, ALogP 2.91, HBA 5, HBD 2, PSA 89.71, QED 0.91
Compound (SMILES): Cc1c(O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: GTQOUNMUULYWFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (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): Cc1c(C(N)=O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: NUODIKTWVQSQRP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.45, ALogP 2.97, HBA 6, HBD 3, PSA 132.8, QED 0.62
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(-c3cccc(S(N)(=O)=O)c3)[nH]c2n1
InChIKey: XNHSEOXNPOIZSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 293.16, ALogP 2.84, HBA 1, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): CC(=O)N1CCc2c(c3cc(Br)ccc3n2C(C)=O)C1
InChIKey: BBQLCISXMSLZIS-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 335.2, ALogP 2.97, HBA 3, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): CC(=S)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: DPPRBHJMKBNFJM-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by direct isothermal titration calorimetric analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 264.78, ALogP 3.53, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): NC(=S)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: NKEWRCYATDJEIW-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 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 265.77, ALogP 2.42, HBA 1, HBD 2, PSA 45.05, QED 0.72
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: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by direct isothermal titration calorimetric analysis
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
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: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by direct isothermal titration calorimetric analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
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: 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 AlphaScreen assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 235.28, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2)nc1
InChIKey: NAEYGPOLCURQPN-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 AlphaScreen assay
Measurement: IC50 = 109000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 212.25, ALogP 2.11, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CNC(=O)c1scc2c1OCCO2
InChIKey: MXUQWUJJYQPEJH-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 AlphaScreen assay
Measurement: IC50 = 241000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 199.23, ALogP 0.88, HBA 4, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): CNC(=O)c1cc(C)n(C)n1
InChIKey: VOHYIZCWGLXIRK-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 AlphaScreen assay
Measurement: IC50 = 1094000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 153.18, ALogP 0.09, HBA 3, HBD 1, PSA 46.92, QED 0.62
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: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): Cc1ncc(C(N)=S)[nH]1
InChIKey: MNYPQSNAWPZXRV-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 AlphaScreen assay
Measurement: IC50 = 495000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 141.2, ALogP 0.35, HBA 2, HBD 2, PSA 54.7, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c3cc(Cl)ccc3n2C)C1
InChIKey: WNNOZCCIZYJYSK-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.74, ALogP 2.74, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CC(=O)N1CCc2c(c3cc(Cl)ccc3n2CCC(=O)O)C1
InChIKey: KENTVNFHBUBUAM-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 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 320.78, ALogP 2.67, HBA 3, HBD 1, PSA 62.54, QED 0.95
Compound (SMILES): CNC(=O)CCn1c2c(c3cc(Cl)ccc31)CN(C(C)=O)CC2
InChIKey: ZDWGICKRXCMYDO-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 = 143000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 333.82, ALogP 2.34, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): CC(=O)N1CCc2c(c3cc(Cl)ccc3n2CC(=O)O)C1
InChIKey: MDGNJACTWULSMR-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 = 152000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 306.75, ALogP 2.28, HBA 3, HBD 1, PSA 62.54, QED 0.93
Compound (SMILES): CNC(=O)Cn1c2c(c3cc(Cl)ccc31)CN(C(C)=O)CC2
InChIKey: LIMMNLAITNBHSM-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 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 319.79, ALogP 1.95, HBA 3, HBD 1, PSA 54.34, QED 0.92
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc(N)cc3c2C1
InChIKey: YNMVCBQLNXOWSI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 336000 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 229.28, ALogP 1.65, HBA 2, HBD 2, PSA 62.12, QED 0.67
Compound (SMILES): CNc1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3
InChIKey: PRRRHFQITOOCTA-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 274000 nM (pChEMBL 3.559999942779541)
Descriptors: MW 243.31, ALogP 2.11, HBA 2, HBD 2, PSA 48.13, QED 0.81
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc(S(N)(=O)=O)cc3c2C1
InChIKey: OJGMATSSQRHFHG-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 293.35, ALogP 0.72, HBA 3, HBD 2, PSA 96.26, QED 0.81
Compound (SMILES): CCNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3
InChIKey: YIIAYZHOIQOMIN-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.4, ALogP 1.37, HBA 3, HBD 2, PSA 82.27, QED 0.9
Compound (SMILES): CNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3
InChIKey: ZXIQHPKYUJPFSR-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 307.38, ALogP 0.98, HBA 3, HBD 2, PSA 82.27, QED 0.87
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc(NS(C)(=O)=O)cc3c2C1
InChIKey: ALBZROMJNRGFTC-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 > 1000000 nM (pChEMBL 3)
Descriptors: MW 307.38, ALogP 1.44, HBA 3, HBD 2, PSA 82.27, QED 0.88
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc([N+](=O)[O-])cc3c2C1
InChIKey: WFFBXCPKPIYAPD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 694000 nM (pChEMBL 3.1600000858306885)
Descriptors: MW 259.26, ALogP 1.98, HBA 3, HBD 1, PSA 79.24, QED 0.63
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: HBMWQILXZYMGKB-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 = 102000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 232.26, ALogP 2.21, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3
InChIKey: CTOQTKICLRDBJE-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 244.29, ALogP 2.08, HBA 2, HBD 1, PSA 45.33, QED 0.83