lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIKey: SIJYWJHWIFWIOX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using 3-[2-(N,N-diethyl-N-methylammonium)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.61, ALogP 4.46, HBA 10, HBD 0, PSA 111.31, QED 0.37
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(OCc4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: KJBWAUMWFOYFGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 589.67, ALogP 7.77, HBA 5, HBD 1, PSA 97.05, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(CN(c3ccc4oc(C(=O)O)cc4c3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: QCGWZCOFOQVDLH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 593.01, ALogP 6.76, HBA 7, HBD 1, PSA 140.19, QED 0.15
Compound (SMILES): CCC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: XBODAMOPZJNJDM-VSTPFKKWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 914.75, ALogP 4.82, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): CN(C)C(CNC(=O)NCc1cccc(Cl)c1)c1cccc(F)c1
InChIKey: YQBNYNFEBHSOHX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as beta arrestin-2 recruitment
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.84, ALogP 3.58, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1-c1ccccc1
InChIKey: OFUQENWYYMZUIS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 582.3, ALogP 5.51, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: AHDCCMHJUNWASX-WPWMEQJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 567.67, ALogP 4.17, HBA 8, HBD 1, PSA 101.2, QED 0.34
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)n1
InChIKey: KYPRWKXBFXDXDO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using 3-[2-(N,N-diethyl-N-methylammonium)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.62, ALogP 4.65, HBA 9, HBD 0, PSA 102.08, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: QWJAMOWQBXGZJT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: XDPHCIQPFYYIAU-DLBZAZTESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.44, ALogP 4.14, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1-c1ccccc1
InChIKey: OFUQENWYYMZUIS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.3, ALogP 5.51, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: QWJAMOWQBXGZJT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: XDPHCIQPFYYIAU-DLBZAZTESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.44, ALogP 4.14, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1-c1ccccc1
InChIKey: OFUQENWYYMZUIS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 582.3, ALogP 5.51, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 measured after 3 mins incubation by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: WYKYBTBREVUGCE-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.59, ALogP 4.45, HBA 7, HBD 2, PSA 82.98, QED 0.36
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: CKGXGYUZKKYDFP-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 723.27, ALogP 5.78, HBA 9, HBD 4, PSA 127.77, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JGLGGHHKWKYUJX-URCQYYKSSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1819.04
Compound (SMILES): COc1cc(-c2cccc(-c3cccc4c3cnn4-c3cc(OC)c(CN(C)[C@@H]4COCC[C@@H]4O)c(OC)c3)c2Cl)cc(F)c1CN(C)[C@H]1CC[C@H](CC(=O)O)CC1
InChIKey: VNYLDRDXMLUTGP-KUWSLUJUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 815.38, ALogP 8.22, HBA 10, HBD 2, PSA 118.75, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: OKZHZZVJGLHZOU-UMXRDZFOSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1882.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GIRNJMCJLLQOJI-QDLSHKFFSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 23270 nM (pChEMBL 4.630000114440918)
Descriptors: MW 1917.14
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN[C@H](C(=O)O)[C@@H](C)O
InChIKey: ZXVSNZFQALNZMP-PFRMGRKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 729.23, ALogP 4.73, HBA 11, HBD 5, PSA 169.09, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QSDPRACXUMBIIA-FIEGQPMRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1874.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)[C@H]7CC[C@H](C(=O)O)CC7)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: ZKZHDUALTZTLCZ-GYIWBFCBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 798.94, ALogP 7.35, HBA 12, HBD 2, PSA 159.34, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: AKVCLCDJFZAVRF-AEDRVDDDSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1902.17
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: PGIJCAKNCFLJGG-KYPHJKQUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 697.24, ALogP 5.41, HBA 10, HBD 4, PSA 131.79, QED 0.13
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C6CCC(CC(=O)O)CC6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)[C@@H]1CCC[C@@H]1O
InChIKey: WWPOEYSMJNVVFH-CCBSUOHASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 782.38, ALogP 8.24, HBA 10, HBD 2, PSA 122.41, QED 0.11
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](S(=O)(=O)F)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(C)(C)C)cc1
InChIKey: NDEPBNKCDRPYSO-YGVHHCOISA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Inhibition of N-terminal 6his tagged human VHL (1 to 213 residues)/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) using (FAM)-labeled HIF-1alpha peptide as substrate incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 912.14, ALogP 2.43, HBA 13, HBD 5, PSA 223.46, QED 0.06
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: VYWCQNKIILFBLC-BYGPCAPMSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 3.31, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
InChIKey: FCFFVWVNHNTDDA-RYNAVBMUSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: UTLGMOYCLHFDMX-BYGPCAPMSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(F)cccc4Cl)oc23)[C@H](O)C1
InChIKey: RFGHAXHFSLZFPH-YQGNQTSOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.87, ALogP 3.96, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1
InChIKey: SNNBQKIGAIBNCY-WDLMNCOISA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.33, ALogP 1.31, HBA 6, HBD 3, PSA 113.96, QED 0.54
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Br)oc23)[C@H](O)C1
InChIKey: XNRKZXBYTWOQJQ-BYGPCAPMSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 488.33, ALogP 3.93, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: JGKFGAXBENDJSP-YQGNQTSOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.33, ALogP 4.47, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1
InChIKey: SCTZCTKFQCHPLV-KVKFFWEXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): COc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: WYKYBTBREVUGCE-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.59, ALogP 4.45, HBA 7, HBD 2, PSA 82.98, QED 0.36
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: CKGXGYUZKKYDFP-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 723.27, ALogP 5.78, HBA 9, HBD 4, PSA 127.77, QED 0.11
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)[C@H]7CC[C@H](C(=O)O)CC7)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: ZKZHDUALTZTLCZ-GYIWBFCBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q02242
Assay: Inhibition of mouse PD-1/PD-L1 interaction
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 798.94, ALogP 7.35, HBA 12, HBD 2, PSA 159.34, QED 0.13
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: PGIJCAKNCFLJGG-KYPHJKQUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 697.24, ALogP 5.41, HBA 10, HBD 4, PSA 131.79, QED 0.13
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: VYWCQNKIILFBLC-BYGPCAPMSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 427.43, ALogP 3.31, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
InChIKey: FCFFVWVNHNTDDA-RYNAVBMUSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: UTLGMOYCLHFDMX-BYGPCAPMSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(F)cccc4Cl)oc23)[C@H](O)C1
InChIKey: RFGHAXHFSLZFPH-YQGNQTSOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.87, ALogP 3.96, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1
InChIKey: SNNBQKIGAIBNCY-WDLMNCOISA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.33, ALogP 1.31, HBA 6, HBD 3, PSA 113.96, QED 0.54
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Br)oc23)[C@H](O)C1
InChIKey: XNRKZXBYTWOQJQ-BYGPCAPMSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 488.33, ALogP 3.93, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: JGKFGAXBENDJSP-YQGNQTSOSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 478.33, ALogP 4.47, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1
InChIKey: SCTZCTKFQCHPLV-KVKFFWEXSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: VYWCQNKIILFBLC-BYGPCAPMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.43, ALogP 3.31, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
InChIKey: FCFFVWVNHNTDDA-RYNAVBMUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: UTLGMOYCLHFDMX-BYGPCAPMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1
InChIKey: SNNBQKIGAIBNCY-WDLMNCOISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 321.33, ALogP 1.31, HBA 6, HBD 3, PSA 113.96, QED 0.54
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Br)oc23)[C@H](O)C1
InChIKey: XNRKZXBYTWOQJQ-BYGPCAPMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.33, ALogP 3.93, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: JGKFGAXBENDJSP-YQGNQTSOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.33, ALogP 4.47, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1
InChIKey: SCTZCTKFQCHPLV-KVKFFWEXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc(C#Cc4cnc5ccc(OCCN6CCOCC6)nn45)c(C)cc3F)cc(C(C)(C)C#N)c2)cn1
InChIKey: PAFIGBIGZBXCGJ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of human KI5B-RET kinase in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 646.73, ALogP 4.84, HBA 10, HBD 1, PSA 122.6, QED 0.24
Compound (SMILES): CCOC(=O)c1nc2ccc(Nc3cc(C)[nH]n3)nn2c1C#Cc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1C
InChIKey: TUVSRBXOEIFKSG-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of human KI5B-RET kinase in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 667.65, ALogP 6.15, HBA 10, HBD 3, PSA 144.12, QED 0.14
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](S(=O)(=O)F)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(C)(C)C)cc1
InChIKey: NDEPBNKCDRPYSO-YGVHHCOISA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of N-terminal 6his tagged human VHL (1 to 213 residues)/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) using (FAM)-labeled HIF-1alpha peptide as substrate incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 912.14, ALogP 2.43, HBA 13, HBD 5, PSA 223.46, QED 0.06
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccccc1.[I-]
InChIKey: UQIFOUORPWMOCM-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 222.35, ALogP 2.94, HBA 1, HBD 0, PSA 9.23, QED 0.64
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C(F)(F)F)cc3)cc12
InChIKey: IXRCZLGBPPMVSP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.37, ALogP 4.51, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Cc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: CJARMIUZBYDZBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): NC1(COc2cc(F)c3c(c2)CC(CNCCC2CN(c4cnc5c(n4)NC(=O)CO5)C(=O)O2)C3)CC1
InChIKey: XPAXKCIYJFUWIH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.54, ALogP 1.54, HBA 9, HBD 3, PSA 140.93, QED 0.43
Compound (SMILES): COC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1
InChIKey: CJGFHPMTWIPYNN-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 630.1, ALogP 5.13, HBA 10, HBD 2, PSA 132.16, QED 0.2
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: SYFLFCXAJNSJDI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 442.53, ALogP 3.42, HBA 8, HBD 2, PSA 97.95, QED 0.38
Compound (SMILES): COc1ccc(COC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: NLSDSLMVLQCDGX-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.5, ALogP 4.45, HBA 5, HBD 1, PSA 85.3, QED 0.7
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NC(CO)CO)C1
InChIKey: SQQZAWSFVDZLFM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 553.06, ALogP 3.75, HBA 7, HBD 3, PSA 100.49, QED 0.37
Compound (SMILES): COc1c(CC(C)OC(=O)c2c(C)cc(O)cc2C)c2c3c(CC(C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SGWJRVUEKKKZMZ-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-Catenin/GST-tagged TCF4 (unknown origin) protein-protein interaction incubated for 2 hrs by ELISA assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 848.85, ALogP 6.96, HBA 15, HBD 5, PSA 224.81, QED 0.05
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: FQPHJFSSJZDMQX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by AlphaLISA assay relative to control
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 556.06, ALogP 6.69, HBA 6, HBD 2, PSA 104.47, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: QZRCBSZIUVCEFS-UHGNVJDSSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 14660 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1922.15
Compound (SMILES): COc1c(COc2ccc(CN3CCC[C@@H]3C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: GFXNAJHBRKIUJM-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 548.64, ALogP 6.44, HBA 6, HBD 1, PSA 92.02, QED 0.23
Compound (SMILES): Cc1cnc(OCc2nnn(-c3cccc(C(F)F)c3)c2C)nc1
InChIKey: VCMPLIZYKYHCOI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 331.33, ALogP 3.19, HBA 6, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: KXPWKGJRRAYUJU-UNKWROQRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 454.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 606.68, ALogP 2.11, HBA 12, HBD 5, PSA 160.58, QED 0.16
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2c(C)ccc4c2cnn4C)n3C)C[C@@H]1CC#N
InChIKey: ULEHWNAPBJLYKI-VXKWHMMOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.7, ALogP 3.42, HBA 10, HBD 0, PSA 108.34, QED 0.31
Compound (SMILES): Cc1nnc(NC(=O)c2cccc([C@H]3C[C@@H]3NCC3CC3)c2)s1
InChIKey: WJUINCYWBXZRNH-CABCVRRESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.44, ALogP 2.95, HBA 5, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2Cl)cccc1-c1ccccc1
InChIKey: MIJUUYCKRWDAHU-GKQLRZBTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of GST-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) interaction by HTRF binding assay relative to control
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 863.52, ALogP 8.05, HBA 8, HBD 4, PSA 144.82, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCN3CCCC3)c2)oc2cc(O)cc(O)c12
InChIKey: XHMRNZRWIBWANJ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 56810 nM (pChEMBL 4.25)
Descriptors: MW 399.4, ALogP 2.76, HBA 8, HBD 4, PSA 123.6, QED 0.52
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIKey: SFJAFALJAQCZQG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68