lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIKey: AMHWQBGAKJESFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 609.65, ALogP 6.16, HBA 8, HBD 1, PSA 89.05, QED 0.24
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: UMBFDGUGXMOMHX-BQYQJAHWSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 577.65, ALogP 6.46, HBA 5, HBD 2, PSA 73.49, QED 0.25
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCOCCOCCOCCOCCC(=O)NCCCCCCn1cc(COc2ccc(C(=O)c3ccc(C[C@@H](NS(=O)(=O)c4cc(F)c5c(c4)CCNC5)C(=O)N4CCCC4)cc3)cc2)nn1
InChIKey: CSJRAVANKQNOJI-LIAHQXGHSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of wildtype full length human SETD7 (1 to 366 residues) expressed in Escherichia coli BL21 (DE3) V2R-pRARE using biotinylated H3 (1-25) peptide as substrate incubated for 1 hrs in presence of 3H-SAM by radioactivity based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1205.49
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
InChIKey: NIVNUJQVBHZNPS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 583.69, ALogP 5.78, HBA 5, HBD 3, PSA 107.19, QED 0.2
Compound (SMILES): Cl.Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1
InChIKey: QBLGBXYDINNUFE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of C-terminal hexahistidine tagged bovine GRK2-S670A mutant in the presence of ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c(F)c1
InChIKey: KSNBMZBSOKMXBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 601.68, ALogP 5.92, HBA 5, HBD 3, PSA 107.19, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)NC1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
InChIKey: JBWLQGDQPQQPOJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 583.69, ALogP 5.78, HBA 5, HBD 3, PSA 107.19, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(Br)cc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
InChIKey: CFBHICUXQWKPLV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 662.59, ALogP 6.54, HBA 5, HBD 3, PSA 107.19, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccc2c(c1)n(C1CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC1)c(=O)n2C
InChIKey: MWKMTMXSHNUORJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 610.72, ALogP 5.87, HBA 7, HBD 2, PSA 105.02, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)ccc1Cl
InChIKey: LRGXTKXODXMFAS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 633.15, ALogP 6.82, HBA 5, HBD 4, PSA 119.22, QED 0.14
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)Cl)c4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: XJPIRGSNEBMRTI-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as dissociation constant incubated for 1 hrs by TR-FRET assay
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 991.09, ALogP 9.1, HBA 11, HBD 2, PSA 128.36, QED 0.08
Compound (SMILES): CN1CCC(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1
InChIKey: KVNLGIMGIRGSHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant His-tagged full-length MST2 (unknown origin) expressing in Escherichia coli assessed as GST-tagged MOB1a phosphorylation level incubated for 30 mins by immunoblot analysis
Measurement: IC50 = 3836 nM (pChEMBL 5.420000076293945)
Descriptors: MW 513.65, ALogP 3.01, HBA 9, HBD 2, PSA 110.77, QED 0.54
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(CCCCc4cn(CCN5C(=O)/C(=C/C=C/C=C6\N(CCC(=O)OCOC(C)=O)c7ccc(C(=O)OCOC(C)=O)cc7C6(C)C)C(=O)N(CC)C5=O)nn4)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: KPLMFJOHLDZNOO-YABVTERDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity (unknown origin) in PRC2 complex using 3H-SAM as substrate by Scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1288.47
Compound (SMILES): Cc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)cc3)nc12
InChIKey: OFXLDXQJVJZUIS-RUZDIDTESA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of microtubule-stimulated ATPase activity of C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) in presence of ATP
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 482.58, ALogP 4.69, HBA 6, HBD 2, PSA 99.65, QED 0.36
Compound (SMILES): CCCc1cc(C)n(C)c(=O)c1CN(C)C(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: IFSQHIRDVVFJSQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity (unknown origin) in PRC2 complex using 3H-SAM as substrate by Scintillation proximity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 597.81, ALogP 5.44, HBA 8, HBD 0, PSA 79.5, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)cc1
InChIKey: ATOPRMWPARCXGA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 583.69, ALogP 5.78, HBA 5, HBD 3, PSA 107.19, QED 0.2
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)Nc1cccc2cnccc12
InChIKey: QHCIQFMNJUEKFJ-NSCUHMNNSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (1326 to 2527 residues) (unknown origin) using peptide as substrate incubated for 15 mins in presence of ATP by immunoblotting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 3.55, HBA 4, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)NC4CC4)cc3)ncc21
InChIKey: DGAQVRUVRMVHMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant His-tagged full-length MST2 (unknown origin) expressing in Escherichia coli assessed as GST-tagged MOB1a phosphorylation level incubated for 30 mins by immunoblot analysis
Measurement: IC50 = 207.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.55, ALogP 3.08, HBA 8, HBD 2, PSA 107.53, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc(C2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)cc1
InChIKey: UTCANENLERUEGW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 540.67, ALogP 6.76, HBA 4, HBD 2, PSA 78.09, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(CNC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
InChIKey: JEKCWZJROOKWAJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 569.71, ALogP 6.14, HBA 5, HBD 3, PSA 90.12, QED 0.19
Compound (SMILES): O=C([C@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
InChIKey: JCKGSPAAPQRPBW-NRFANRHFSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of wildtype full length human SETD7 (1 to 366 residues) expressed in Escherichia coli BL21 (DE3) V2R-pRARE using biotinylated H3 (1-25) peptide as substrate incubated for 1 hrs in presence of 3H-SAM by radioactivity based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.53, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: ZCSUZSPITGQRCI-RMKNXTFCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 653.79, ALogP 5.79, HBA 7, HBD 3, PSA 119.12, QED 0.17
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)C2C=CC(F)=CC21
InChIKey: VXYZCOCRVAQWBG-VCANKDNSSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Binding affinity to recombinant human ROS1 assessed as inhibition constant in presence of ATP by microfluidic mobility shift assay
Measurement: Ki < 0.025 nM (pChEMBL 10.60200023651123)
Descriptors: MW 408.44, ALogP 2.33, HBA 7, HBD 1, PSA 110.06, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2C1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
InChIKey: APCSTSDFTPTBCD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 631.14, ALogP 6.52, HBA 6, HBD 3, PSA 115.88, QED 0.17
Compound (SMILES): CSc1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1
InChIKey: DUCUHEOVMCVLSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant His-tagged full-length MST2 (unknown origin) expressing in Escherichia coli assessed as GST-tagged MOB1a phosphorylation level incubated for 30 mins by immunoblot analysis
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 383.5, ALogP 4.36, HBA 7, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CNC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: KEJPESDCHUPRQN-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Binding affinity to wild-type human CENP-E assessed as inhibition constant
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 478.98, ALogP 4.45, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)s1
InChIKey: HPNFXAQTRASOEA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 446 residues) (unknown origin) expressed in Spodoptera frugiperda Sf9 cells by HTRF analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 589.72, ALogP 5.84, HBA 6, HBD 3, PSA 107.19, QED 0.2
Compound (SMILES): Cl.Cl.O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: YOIRMHLOUIBBDG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (1326 to 2527 residues) (unknown origin) using peptide as substrate incubated for 15 mins in presence of ATP by immunoblotting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21
InChIKey: MMRWJIRVBQUTBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant His-tagged full-length MST2 (unknown origin) expressing in Escherichia coli assessed as GST-tagged MOB1a phosphorylation level incubated for 30 mins by immunoblot analysis
Measurement: IC50 = 596.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.5, ALogP 3.04, HBA 8, HBD 1, PSA 95.5, QED 0.7
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(Nc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIKey: KCDBUSRDQOGHHD-BCKHXJLTSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Binding affinity to L3MBTL3 (unknown origin) by ITC assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1326.71
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3c4cnn(C)c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: BBKUPPVLTRGWDN-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by FRET-assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.6, ALogP 5.2, HBA 8, HBD 0, PSA 75.58, QED 0.34
Compound (SMILES): COc1cc(Cl)c(C(=O)N[C@H](CN[C@H]2CC[C@@H](N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1
InChIKey: BSISGUIVBKDTQO-YYLNTOIZSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibitory activity against ATAD2 (unknown origin) at bromodomain incubated for 180 min by Tr-FRET assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 654.26, ALogP 6.84, HBA 7, HBD 4, PSA 125.34, QED 0.12
Compound (SMILES): NC(=O)C(CCCN=C(N)CCl)NC(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Selectivity interaction (Enzymatic assay) EUB0002538aAD PADI4
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 310.79, ALogP 0.65, HBA 3, HBD 3, PSA 110.57, QED 0.28
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C)C1CC2CCC1C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: UKWNWTBRKZUHGX-GKUWNYOMSA-N
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Selectivity interaction (SPR) EUB0001090a CBX2
Measurement: Kd = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 847.11, ALogP 3.79, HBA 9, HBD 6, PSA 195.27, QED 0.08
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1.Cl
InChIKey: BVXPKDRKHXARHY-HAAWTFQLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Selectivity interaction (Enzymatic assay) EUB0002304aCl HDAC8
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.41, ALogP 1.31, HBA 6, HBD 2, PSA 91.64, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: VQTZMPRKMMMAQG-YPFLJBJZSA-N
Target: Caspase-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Selectivity interaction (Enzymatic assay) EUB0002198aAD CASP10
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 538.56, ALogP -1.5, HBA 8, HBD 7, PSA 236.75, QED 0.11
Compound (SMILES): C#CCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(CC)CC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C1CCCC1)[C@@H](C)CC
InChIKey: HEDLPSLAOJYDMT-GUKRFWIHSA-N
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Selectivity interaction (Fluorescence polarisation assay (chromodomain family)) EUB0002326a CBX2
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 760.98, ALogP 3.52, HBA 8, HBD 6, PSA 178.2, QED 0.07
Compound (SMILES): CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.O=C(O)C(F)(F)F
InChIKey: GAOCLDPTFLDJIP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Selectivity interaction (BromoELECT recombinant protein binding assay (DiscoverX)) EUB0002253aAD BAZ2B
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 642.78, ALogP 5, HBA 11, HBD 1, PSA 122.49, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)[C@@H](C)O
InChIKey: UCWNTWGHVCSMJP-WPUDHWPRSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Selectivity interaction (Enzymatic assay) EUB0002176a CASP5
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 569.06, ALogP -0.1, HBA 7, HBD 6, PSA 191, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: MXGJLIBJKIIQSF-FPXQBCRKSA-N
Target: Caspase-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Selectivity interaction (Eurofins (enzymatic assay)) EUB0002201a CASP10
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 500.55, ALogP -0.81, HBA 7, HBD 6, PSA 208.07, QED 0.15
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MZRVIHRERYCHBL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Selectivity interaction (Enzymatic assay) EUB0002529a CTSS
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.9, ALogP 2.35, HBA 5, HBD 2, PSA 99.81, QED 0.73
Compound (SMILES): Cl.N=C(N)NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1
InChIKey: JTEXNYIOROVPIR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Selectivity interaction (Panel of neurotransmitter receptors, receptors, ion channels/regulatory sites) EUB0002781aCl OPRD1
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.36, ALogP 1.92, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: FZPZIBBKUWOBTJ-CPQMNCBCSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Selectivity interaction (Enzymatic assay) EUB0002243aAD SMYD2
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.52, ALogP -1.92, HBA 12, HBD 5, PSA 189.11, QED 0.25
Compound (SMILES): COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
InChIKey: NLZNSSWGRVBWIX-KRCBVYEFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Selectivity interaction (Eurofins (enzymatic assay)) EUB0002202a CASP7
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 763.78, ALogP 1.48, HBA 11, HBD 6, PSA 239.77, QED 0.06
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCOCC2)cc1OC.Cl
InChIKey: GSCGQHXDHYVKOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Selectivity interaction (Calcium influx fluorescence assay) EUB0002673aCl HTR2A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.51, ALogP 2.72, HBA 6, HBD 1, PSA 69.26, QED 0.62
Compound (SMILES): CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.Cl.O.O.O
InChIKey: FBCDRHDULQYRTB-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Selectivity interaction (Enzymatic assay) EUB0002760aClOH PDE6A
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
InChIKey: DMUVMYXFMMONRW-NVOIZEPQSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Selectivity interaction (Enzymatic assay) EUB0002178aAD CASP7
Measurement: IC50 = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 500.55, ALogP -0.81, HBA 7, HBD 6, PSA 208.07, QED 0.15
Compound (SMILES): Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1.O=C(O)C(F)(F)F
InChIKey: SRNPJMNSZVVBDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Selectivity interaction (Enzymatic assay) EUB0002166aAD MLL
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.39, ALogP 5.1, HBA 5, HBD 2, PSA 75.7, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)O.O=C(O)C(F)(F)F
InChIKey: DRJDTCBFGGHFNF-OTQRSQIRSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Selectivity interaction (Enzymatic assay) EUB0002177aAD CASP9
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.52, ALogP -2.09, HBA 8, HBD 7, PSA 228.3, QED 0.11
Compound (SMILES): CCc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cs1
InChIKey: SFJMSVZOYBETDT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.42, ALogP 3.02, HBA 4, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C2CCCNC2)n1
InChIKey: XYAYWJKKMKZLMJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.46, ALogP 4.08, HBA 7, HBD 4, PSA 113.77, QED 0.39
Compound (SMILES): O=c1cc(CNCCSc2cn[nH]n2)[nH]c2ccc(F)cc12
InChIKey: PPOSOJNNHGJJNJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 1.67, HBA 5, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): Cc1n[nH]c(C)c1CCCNCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: HAWQMYOZAVJAAU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.39, ALogP 2.73, HBA 3, HBD 3, PSA 73.57, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIKey: JBEBICRKDVJRLI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.39, ALogP 3.8, HBA 6, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CCn1nc(C)c(CCNCc2cc(=O)c3cc(C)ccc3[nH]2)c1C
InChIKey: CKNIPJNENKCPJK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3, HBA 4, HBD 2, PSA 62.71, QED 0.68
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4cccnc4)n3)ccc2N1
InChIKey: HOEAQQRLTIBABU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.36, ALogP 3.74, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): Nc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2ccncc2)n1
InChIKey: PKANTBSWOZAELI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.45, ALogP 4.55, HBA 7, HBD 2, PSA 89.61, QED 0.52
Compound (SMILES): Cc1csc(CCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1
InChIKey: HWQOQIALQACUAC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.42, ALogP 3.15, HBA 4, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): O=c1cc(CN[C@@H]2CCSC2)[nH]c2ccc(F)cc12
InChIKey: CNXZDISIXGFELC-SNVBAGLBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.35, ALogP 2.26, HBA 3, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): Nc1nc(Cl)cc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)n1
InChIKey: MLRBPAYJOZZPLV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.77, ALogP 4.26, HBA 6, HBD 3, PSA 101.74, QED 0.46
Compound (SMILES): Nc1nccc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)n1
InChIKey: IMCLZNLXZOPSFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.33, ALogP 3.61, HBA 6, HBD 3, PSA 101.74, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nc(N)n1
InChIKey: YYVAFHRSYYILOH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.36, ALogP 3.92, HBA 6, HBD 3, PSA 101.74, QED 0.52
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(NS(C)(=O)=O)c2)ncn1
InChIKey: GZMVECPBSUHMMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.43, ALogP 3.27, HBA 6, HBD 2, PSA 93.21, QED 0.69
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccccn2)n1
InChIKey: QSHCALCSFLHRFA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.42, ALogP 4.67, HBA 7, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2cccnc2)n1
InChIKey: XWTMJDBGYBQRLX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.42, ALogP 4.67, HBA 7, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): O=c1cc(CNC[C@@H](O)c2ccccn2)[nH]c2ccc(F)cc12
InChIKey: XPQVYTXPTFPIAL-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.33, ALogP 1.89, HBA 4, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CN(CCCc1nccn1C)Cc1cc(O)c2cccc(Cl)c2n1
InChIKey: IGZBCMTWIQCPEL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 344.85, ALogP 3.39, HBA 5, HBD 1, PSA 54.18, QED 0.74
Compound (SMILES): O=c1cc(CNC[C@H]2CCOC2)[nH]c2c(F)cccc12
InChIKey: YFAAPKMRVXJMFA-SNVBAGLBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 276.31, ALogP 1.79, HBA 3, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): Cc1ccsc1CN(C)Cc1cc(=O)n2ccccc2n1
InChIKey: BYXSNRPLLXTCPK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.4, ALogP 2.7, HBA 5, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(CNCc3csc(-c4ncccn4)n3)cc(=O)c2c1
InChIKey: YRFQRYQACAEBQI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.45, ALogP 3.04, HBA 6, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): CCCn1cc(CNCc2cc(=O)c3cc(F)ccc3[nH]2)cn1
InChIKey: RWKYKCYWFWUSJX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 2, PSA 62.71, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(CNCCc3c(C)n[nH]c3C)cc(=O)c2c1
InChIKey: NMNIUXGVSQAXHF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.51, HBA 3, HBD 3, PSA 73.57, QED 0.63
Compound (SMILES): Nc1nc(Nc2ccc(Oc3cccc4[nH]ncc34)c(F)c2)cc(-c2ccncc2)n1
InChIKey: MBMQBCHWCMZWAI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.42, ALogP 4.67, HBA 7, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4ccnc(N)n4)cc3F)c12
InChIKey: OOCLTDJYQVTZBW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.35, ALogP 4.06, HBA 6, HBD 3, PSA 101.74, QED 0.5
Compound (SMILES): Cc1ccc2nc(CN[C@H](c3cccs3)C3CC3)cc(=O)n2c1
InChIKey: SBZZZUGGGYMLIG-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.44, ALogP 3.31, HBA 5, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(-c2nn([C@@H](C)c3nc4cccc(F)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)cc1F
InChIKey: WZQIOKCGKANUGG-KRWDZBQOSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CK1epsilon expressed in baculovirus infected Sf9 insect cells using casein as substrate measured after 60 mins by ADP-glo kinase assay
Measurement: EC50 = 9362 nM (pChEMBL 5.03000020980835)
Descriptors: MW 553.57, ALogP 5.45, HBA 9, HBD 1, PSA 113.74, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
InChIKey: JLNMOXLBPUEIPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged human c-Met Y1230C mutant expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.36, ALogP 2.36, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): Cc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cc(=O)[nH]1
InChIKey: TUXPAHOTAAQXDW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.35, ALogP 1.39, HBA 4, HBD 3, PSA 90.64, QED 0.62
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)c(F)cc2c1OCCO2
InChIKey: FMEVJCDQZZZMHA-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged human c-Met Y1230C mutant expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.94, ALogP 4.16, HBA 8, HBD 2, PSA 96.45, QED 0.57
Compound (SMILES): CCc1c[nH]c2nccc(Oc3ccc(Nc4cc(-c5ccncc5)nc(N)n4)cc3F)c12
InChIKey: JVNCCNGPBYCHQV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.47, ALogP 5.23, HBA 7, HBD 3, PSA 114.63, QED 0.33
Compound (SMILES): CC[C@@H](c1nc2cccc(F)c2c(=O)n1-c1ccccc1)n1nc(-c2ccc(OC(C)C)c(F)c2)c2c(N)ncnc21
InChIKey: NMGAYEPMDQPJSO-QHCPKHFHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CK1epsilon expressed in baculovirus infected Sf9 insect cells using casein as substrate measured after 60 mins by ADP-glo kinase assay
Measurement: EC50 = 81180 nM (pChEMBL 4.090000152587891)
Descriptors: MW 567.6, ALogP 5.84, HBA 9, HBD 1, PSA 113.74, QED 0.26
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(N2CCNCC2)n1
InChIKey: ZMXBGMFATFCLIU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.45, ALogP 3.02, HBA 8, HBD 4, PSA 117.01, QED 0.39
Compound (SMILES): CN(CCN)Cc1c[nH]cc1-c1cccc(C(F)(F)F)c1
InChIKey: VZDPLMKEFMWBMM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using (3H) methylated biotin labelled peptide as substrate in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 297.32, ALogP 3.09, HBA 2, HBD 2, PSA 45.05, QED 0.89
Compound (SMILES): O=c1cc(CNCC2(O)CCCCC2)[nH]c2ccc(F)cc12
InChIKey: GHUSCRMNKRPGIF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 304.37, ALogP 2.45, HBA 3, HBD 3, PSA 65.12, QED 0.81
Compound (SMILES): Cc1ccc2[nH]c(CNCCSc3nc(C)n[nH]3)cc(=O)c2c1
InChIKey: VVPXZCNAVVFYID-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.43, ALogP 2.14, HBA 5, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MUVVMGFRHXQCRG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length FAK (unknown origin) with N-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 521.53, ALogP 3.53, HBA 8, HBD 3, PSA 129.21, QED 0.43
Compound (SMILES): O=c1cc(CNCCCOc2cccnc2)[nH]c2ccc(F)cc12
InChIKey: LETBWDWZFLFXEO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.36, ALogP 2.62, HBA 4, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(CNCCc3nc(-c4cccnc4)n[nH]3)cc(=O)c2c1
InChIKey: DCVRSOUYRRJLDU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 2.35, HBA 5, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): Nc1nc(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)cc(C(F)(F)F)n1
InChIKey: TUYBFSHOAFURJC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.76, ALogP 5.42, HBA 6, HBD 3, PSA 101.74, QED 0.35
Compound (SMILES): Cc1ccc2[nH]c(CNCCC[C@H]3CCOC3)cc(=O)c2c1
InChIKey: IZKUHPROPBOLIW-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.4, ALogP 2.74, HBA 3, HBD 2, PSA 54.12, QED 0.81
Compound (SMILES): O=c1cc(CNCCc2csc(-c3ncccn3)n2)[nH]c2ccc(F)cc12
InChIKey: RNXHEGUTRMDFBY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.44, ALogP 2.91, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O
InChIKey: BTIZXJFJJCRTBP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.5, ALogP 2.12, HBA 8, HBD 3, PSA 129.21, QED 0.51
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)CC(=O)N5)n3)ccc2N1
InChIKey: BGSIFDQKHZHFOI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.39, ALogP 3.97, HBA 6, HBD 4, PSA 108.04, QED 0.49
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CC3)cc2)ncc1C(F)(F)F
InChIKey: VLCXBDGNSAGPRB-QZTJIDSGSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.49, ALogP 4.03, HBA 6, HBD 3, PSA 82.18, QED 0.59
Compound (SMILES): Cc1ccc2nc(CNCCCN3CCOCC3)cc(O)c2c1
InChIKey: AIFLHIXIUFHWBT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 2.06, HBA 5, HBD 2, PSA 57.62, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: TWIRHPORFCSGEQ-WTWMNNMUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of NK2 receptor (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 749.86, ALogP -1.46, HBA 10, HBD 10, PSA 295.45, QED 0.06
Compound (SMILES): CN(CCN)Cc1n[nH]nc1-c1cccc(C(F)(F)F)c1
InChIKey: KXMOTUWXUMLQRY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using (3H) methylated biotin labelled peptide as substrate in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.3, ALogP 1.88, HBA 4, HBD 2, PSA 70.83, QED 0.88
Compound (SMILES): O=c1cc(CNC[C@@H](O)c2ccccc2)[nH]c2ccc(F)cc12
InChIKey: MGZGZPCJEFBYAB-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 2.49, HBA 3, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(Oc3cccc4[nH]ccc34)c(F)c2)cc(-c2ccncc2)n1
InChIKey: PWIDKMWDPVOCOT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.43, ALogP 5.28, HBA 6, HBD 3, PSA 101.74, QED 0.36
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ncc34)c(F)c2)cc(-c2ccncc2)n1
InChIKey: WTCOYQHDYBLHHV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.4, ALogP 4.07, HBA 8, HBD 3, PSA 127.52, QED 0.39