lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cn1ncc2c(Nc3ccc(NC(=O)CCl)cc3)ncnc21
InChIKey: HVQCLEOGNATTMM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 40590 nM (pChEMBL 4.389999866485596)
Descriptors: MW 388.82, ALogP 2.31, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): Cc1ccc(Cn2nc(/C=C/[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: VPGUMFMGSWCKBL-OPNARSKSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor after 1 hr by competitive binding assay
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.08, ALogP 8.34, HBA 2, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: ZOHJVLKORVKWSJ-MLWJCNIFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor after 1 hr by competitive binding assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.08, ALogP 7.42, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cc(/C=C/[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: YZRCLPAMLXGDJR-HJCWULCSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor after 1 hr by competitive binding assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 458.09, ALogP 8.95, HBA 1, HBD 0, PSA 4.93, QED 0.36
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: NKDKIAJEZGLYDN-GZWANVBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor after 1 hr by competitive binding assay
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn2-c2ccccc2)ccc1Cl
InChIKey: IYKDWWVLNRESOH-JRLVAEJTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor after 1 hr by competitive binding assay
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 448.01, ALogP 6.45, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: SXBFFWXSDNBDGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in cisapride treated CHO cells by Ion Works assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 583.71, ALogP 5.21, HBA 8, HBD 0, PSA 75.46, QED 0.27
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QPJUVRIRYLMERM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in cisapride treated CHO cells by Ion Works assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 598.73, ALogP 4.21, HBA 9, HBD 2, PSA 98.49, QED 0.29
Compound (SMILES): COc1ccc(CCCCC(=O)C(F)(F)F)cc1
InChIKey: DWJJGZOGAIDEGP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 260.25, ALogP 3.54, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIKey: UKJHTSLJHWRDGS-AHWVRZQESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Arginyl-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 502.62, ALogP 3.67, HBA 6, HBD 4, PSA 136.54, QED 0.23
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: PLKKJOBNGCNHOY-PMACEKPBSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Arginyl-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.56, ALogP 1.57, HBA 7, HBD 5, PSA 162.56, QED 0.18
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O
InChIKey: XPUCDWKMNQBXIH-OALUTQOASA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Arginyl-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.53, ALogP 1.48, HBA 6, HBD 6, PSA 173.56, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: ASZXUJWASJMAAI-UPVQGACJSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Arginyl-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.56, ALogP 2.39, HBA 7, HBD 5, PSA 156.77, QED 0.22
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1NC(=O)[C@@H](N)CCc1ccccc1
InChIKey: CEQZWGIVPRHZJH-NYDCQLBNSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Arginyl-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 589.7, ALogP 4.73, HBA 6, HBD 5, PSA 152.33, QED 0.1
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1
InChIKey: SJIIIAUNZWYGEE-HNNXBMFYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Arginyl-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 1.95, HBA 5, HBD 3, PSA 107.44, QED 0.56
Compound (SMILES): Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](N)CCc1ccccc1
InChIKey: WIMZOEBIGFNYPP-AWEZNQCLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus-infected Hi5 insect cells assessed as L-Arginyl-7-amido-4-methyl coumarin hydrolysis to 7-amido-4-methyl coumarin after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 1.87, HBA 4, HBD 4, PSA 118.44, QED 0.61
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: DYJWAINZWLNTNQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.7, ALogP 4.85, HBA 8, HBD 1, PSA 78.26, QED 0.32
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]cn2)n1
InChIKey: FDERZHYNJLKECH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 233.28, ALogP 0.98, HBA 5, HBD 3, PSA 78.76, QED 0.68
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]c(-c3ccccc3)n2)n1
InChIKey: FOOVFCLLKVNCPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1cc(C2CCNCC2)c(-c2cn(Cc3ccccc3)c(-c3ccccc3)n2)n1
InChIKey: WKMUEHICTZESCZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1c[nH]c(-c2ccccc2)n1
InChIKey: DPISUGVHZBSEIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1cn(Cc2ccccc2)c(-c2ccccc2)n1
InChIKey: CXNUOOTVTMVRCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIKey: JAOMIQIQBBRLQX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.3, ALogP 1.76, HBA 6, HBD 2, PSA 111.77, QED 0.52
Compound (SMILES): COc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)cc1O
InChIKey: TZNNRZWASTTWMI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 360.33, ALogP 1.76, HBA 7, HBD 2, PSA 121, QED 0.53
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Br)cc3)c2c1
InChIKey: RIOCPOPOMHEGBN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 393.2, ALogP 2.81, HBA 5, HBD 1, PSA 91.54, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1
InChIKey: IOJIGEMYRWLEQO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.41, ALogP 1.42, HBA 7, HBD 2, PSA 137.71, QED 0.49
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4cn[nH]c4c3)c2c1
InChIKey: MQJRWTVXGBUOTK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 354.33, ALogP 1.93, HBA 6, HBD 2, PSA 120.22, QED 0.45
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc4[nH]ncc34)c2c1
InChIKey: KDFUHGSKLVUMTH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.33, ALogP 1.93, HBA 6, HBD 2, PSA 120.22, QED 0.45
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(-c4nnn[nH]4)c3)c2c1
InChIKey: NDVGJTJBERLSGL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.34, ALogP 1.23, HBA 8, HBD 2, PSA 146, QED 0.44
Compound (SMILES): O=c1nc2n(Cc3ccccc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: AGLGWOKBZMIXRM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.77, ALogP 2.89, HBA 4, HBD 1, PSA 67.75, QED 0.57
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(Cl)cc32)cc1
InChIKey: NFSOHQPGBVJUQL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.77, ALogP 3.14, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3c(Cl)cccc3cc-2c(=O)[nH]1
InChIKey: YVSMZEICTKINIT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.74, ALogP 2.83, HBA 4, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): Cn1c2nc(=O)[nH]c(=O)c-2cc2ccc(Cl)cc21
InChIKey: SCSZJLJZCVPTFN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.67, ALogP 1.38, HBA 4, HBD 1, PSA 67.75, QED 0.62
Compound (SMILES): O=c1nc2n(C3CCCCC3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: LSHWAMDLPHBFJF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.79, ALogP 3.35, HBA 4, HBD 1, PSA 67.75, QED 0.7
Compound (SMILES): O=c1nc2n(C3CCNCC3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: OHASFJZLCPWABZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.78, ALogP 1.77, HBA 5, HBD 2, PSA 79.78, QED 0.67
Compound (SMILES): O=c1nc2n(-c3ccc(O)cc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: GCWHBACBRZCRNJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.74, ALogP 2.54, HBA 5, HBD 2, PSA 87.98, QED 0.52
Compound (SMILES): COc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(Cl)cc32)cc1
InChIKey: CKQFRQUGJSKBAD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.77, ALogP 2.84, HBA 5, HBD 1, PSA 76.98, QED 0.56
Compound (SMILES): O=c1nc2n(-c3cccc(O)c3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: JAGVCTQKQHOVNR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.74, ALogP 2.54, HBA 5, HBD 2, PSA 87.98, QED 0.52
Compound (SMILES): O=c1nc2n(-c3ccccc3O)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: QMQROIXSBGJOHI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.74, ALogP 2.54, HBA 5, HBD 2, PSA 87.98, QED 0.52
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3cc(C(F)(F)F)ccc3cc-2c(=O)[nH]1
InChIKey: XGSBPBLXZMDSRW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.29, ALogP 3.2, HBA 4, HBD 1, PSA 67.75, QED 0.53
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccccc3)c2c1
InChIKey: KJCUSTLTHCEPIZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.3, ALogP 2.05, HBA 5, HBD 1, PSA 91.54, QED 0.54
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(O)c3)c2c1
InChIKey: ZGRZTJZRHOLFOO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.3, ALogP 1.76, HBA 6, HBD 2, PSA 111.77, QED 0.52
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: BBKJERLRZBPKAC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 301.82, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cccc(OC(F)F)c1
InChIKey: DRZALQOLHALGMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.72, ALogP 4.12, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: MTLMZCZRKSZHMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.15, ALogP 5.19, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SZIRHJGXOWJXHP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.15, ALogP 5.19, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(Cl)cc1
InChIKey: FMDJWILQDZOIJD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.15, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cccc(Cl)c1
InChIKey: GYLKRIVTRMDYQY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.15, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIKey: HTHVHCRUUPPVKH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.71, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: LJJYYLQQWXVYCC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.74, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccccc2Br)cc1S(=O)(=O)N(C)C
InChIKey: WNENMVAJKIKCFD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.32, ALogP 3.19, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: RGNMBDJXFAUEJV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.84, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1S(=O)(=O)N(C)C
InChIKey: ZQHMWVMYWRKPGW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.42, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C
InChIKey: RSVUXIBHANUPFG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.41, ALogP 2.89, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C
InChIKey: XSQDVJOFONQLSQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.86, ALogP 3.54, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1Cl
InChIKey: FEGDABVRKQZXDI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.89, ALogP 3.85, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: IWBPXSNYJYEDGQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.44, ALogP 2.9, HBA 4, HBD 2, PSA 87.74, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2F)cc1S(=O)(=O)N(C)C
InChIKey: ZYWAYNOCYAFREA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N(C)C
InChIKey: QOJFAVDUJMWKRH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: SVSSCJZXCABQGT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.86, ALogP 3.54, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N(C)C
InChIKey: APCRSSNOIQOSHG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.41, ALogP 3.91, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1
InChIKey: BBOQOJFALKBXRB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 2.91, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C
InChIKey: PLJCMVQIRQRQES-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.42, ALogP 2.76, HBA 4, HBD 2, PSA 102.3, QED 0.88
Compound (SMILES): CS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1F
InChIKey: WDKOZUZJQIVTGI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.79, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): O=C(NC1(Cc2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: NRXSHWGSSDJHRF-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 473.55, ALogP 4.24, HBA 6, HBD 3, PSA 91.55, QED 0.39
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: JQJIBNBBOIZWBL-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 > 190 nM (pChEMBL 6.7210001945495605)
Descriptors: MW 475.98, ALogP 4.67, HBA 6, HBD 3, PSA 91.55, QED 0.39
Compound (SMILES): O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: MFJOWCFANZXQBU-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 459.53, ALogP 4.16, HBA 6, HBD 3, PSA 91.55, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: WRXMCDABCCZKSX-NSISKUIASA-N
Target: Microtubule-associated serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60307
Assay: Inhibition of MAST3 in human HuH7 cell lysates
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 4.09, HBA 6, HBD 3, PSA 91.55, QED 0.44
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: LZLQWVSFCFCTJH-NJDAHSKKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.55, ALogP 4.48, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: KLRKVNKANBJQPN-SFHLNBCPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.52, ALogP 3.06, HBA 7, HBD 4, PSA 111.78, QED 0.36
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: ZLEVCWSCDUVECC-YPAWHYETSA-N
Target: Microtubule-associated serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60307
Assay: Inhibition of MAST3 in human HuH7 cell lysates
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.58, ALogP 4.87, HBA 6, HBD 3, PSA 91.55, QED 0.37
Compound (SMILES): CCC(CC)(NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: SMHAPWOYYUVEBT-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 > 190 nM (pChEMBL 6.7210001945495605)
Descriptors: MW 471.61, ALogP 5.04, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: YOOLXKXFWTXRHM-MXVIHJGJSA-N
Target: Microtubule-associated serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60307
Assay: Inhibition of MAST3 in human HuH7 cell lysates
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.54, ALogP 4.02, HBA 6, HBD 3, PSA 91.55, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(N[C@H]1CC[C@H](O)CC1)c1nccn12
InChIKey: WFGPBNFFYVTNIS-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 in human Jurkat cell lysates using desthiobiotin-tagged ATP probe AX9989 followed by trypsinization by LC/MS analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.36, ALogP 2.3, HBA 6, HBD 3, PSA 99.75, QED 0.68
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: VLPQNEWDWXCJON-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 0.6, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1
InChIKey: DPYKXHOJAOLOOC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.43, ALogP 3.6, HBA 4, HBD 2, PSA 91.92, QED 0.51
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIKey: XRDVXQQZLHVEQZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z29
Assay: Inhibition of rat NAMPT after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccn2cncc2c1
InChIKey: VILSQTOLHRTNGD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.49, ALogP 2.44, HBA 5, HBD 1, PSA 83.78, QED 0.72
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnc2nccn2c1
InChIKey: IHMQDBRNUXKITP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 399.48, ALogP 1.83, HBA 6, HBD 1, PSA 96.67, QED 0.71
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2ccncc2o1
InChIKey: DECKULRTSATQFL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 399.47, ALogP 2.93, HBA 5, HBD 1, PSA 92.51, QED 0.71
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: APSAUQSMWXXDST-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVRWXGKJXOBEQC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 253.28, ALogP 4.05, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVDJGCDUAXDWHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: HXMFOYHQXLDGBG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: JSKZNFLNBMGDAF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: RPIYHUIWRDPDMU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: JCEKIEMNLATOCB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(OC)cc3c2Cl)c1
InChIKey: VEDXLNFHAQEVMU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 299.76, ALogP 4.57, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: MOMSGXYFDHLLKW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1ccc2ccc(-c3cncc(O)c3)c(Cl)c2c1
InChIKey: JDZSWHXANGNAGO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Oc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: CFXIOEDBHCGEDY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: XHTUSXVMRHUIGE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Oc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: LUGXRTWVGQQQDE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: MCOVGPFVWGBXTJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 319.79, ALogP 5.72, HBA 2, HBD 0, PSA 22.12, QED 0.47
Compound (SMILES): Oc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: CUWBTTOKHGCTNW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 305.76, ALogP 5.41, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2)o1
InChIKey: IFTJEQDLNUTVJK-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 246.69, ALogP 4.14, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)o1
InChIKey: JDYKOSMIPJOGOL-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 246.69, ALogP 4.14, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1
InChIKey: DSFLBGZXRVTGEA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1 delta transfected in african green monkey cos7 cells after overnight incubation by whole cell assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 253.28, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1cc(-c2ccnc(CO)c2)c(-c2ccc(F)cc2)n1
InChIKey: HRZWHDGMDXCUTR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1 epsilon (unknown origin) using PLSRTLpSVASLPGL as substrate after 85 mins by microplate reader analysis
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 283.31, ALogP 2.78, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CNCc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1
InChIKey: UEPOHWWKVBWCFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiological method
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.35, ALogP 3.01, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1
InChIKey: RDUXJEGWTNOYDA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiological method
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 324.36, ALogP 2.77, HBA 5, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): Cn1cc(-c2ccnc(C3COCCN3)c2)c(-c2ccc(F)cc2)n1
InChIKey: ZVSNVLKUNCNJEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiological method
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.39, ALogP 2.95, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): c1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: ZFJFYIOSTLFWJR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 258.39, ALogP 3.07, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: ABPMRHGOCCQDFC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: XKJCYPAWMASKGX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccs3)CC2)c1Cl
InChIKey: BPQYPRDZEFGRKD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor by radioligand binding assay
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83