lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIKey: XAZYBLFYZNUKHD-RQJHMYQMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 19-mer HIF-1alpha peptide from VHL (unknown origin) by isothermal titration calorimetry analysis
Measurement: Kd = 4900000 nM (pChEMBL 2.309999942779541)
Descriptors: MW 186.21, ALogP -1.29, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
InChIKey: KFYARNZFJDIZMC-CABCVRRESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 19-mer HIF-1alpha peptide from VHL (unknown origin) by isothermal titration calorimetry analysis
Measurement: Kd = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 329.36, ALogP 0.94, HBA 5, HBD 2, PSA 95.67, QED 0.87
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cc(C)no1
InChIKey: RKIBNEDMQYMQFM-SCZZXKLOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 19-mer HIF-1alpha peptide from VHL (unknown origin) by isothermal titration calorimetry analysis
Measurement: Kd = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 267.29, ALogP -0.77, HBA 5, HBD 2, PSA 95.67, QED 0.75
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: NKCKHEUZJVZXJO-CVEARBPZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 19-mer HIF-1alpha peptide from VHL (unknown origin) by isothermal titration calorimetry analysis
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 359.45, ALogP 1.72, HBA 5, HBD 2, PSA 82.53, QED 0.87
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cnco3)cc2)on1
InChIKey: HFCLIEBJTGJKSV-AEFFLSMTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of 6xHis-tagged VHL (unknown origin) expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.43, ALogP 1.46, HBA 7, HBD 2, PSA 121.7, QED 0.63
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIKey: FEFYMYQFVDBQAU-MJGOQNOKSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 19-mer HIF-1alpha peptide from VHL (unknown origin) by isothermal titration calorimetry analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.53, ALogP 2.24, HBA 7, HBD 2, PSA 108.56, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: QINCGEHGODCBKZ-JGKGQTAXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using di-methylated H3-K4 peptide as substrate incubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2370.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XQSBANOJNRJJIQ-PCXPZXRNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Competitive inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 peptide as substrate preincubated for 30 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2280.74
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1
InChIKey: ACGHLMNRRAVGJC-CTNGQTDRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 435.47, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CC(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: PAXGPAVOMLKKDQ-IIZJFRANSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using di-methylated H3-K4 peptide as substrate assessed as release of H2O2 preincubated for 15 mins followed by substrate addition measured after 1 hr by peroxide/peroxidase-coupled assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.38, ALogP 3.66, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VFPYGNNOSJWBHF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to full length wild type STAT3-SH2 domain (unknown origin) assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 610.6, ALogP 5.98, HBA 4, HBD 1, PSA 94.99, QED 0.18
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: QPSUYVALAOXFGL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 625.62, ALogP 5.4, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: PSOITMRLZWEHSO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to STAT3 SH2 domain (unknown origin) assessed as inhibition of interaction with FAMpYLPQTV after 15 to 30 mins by fluorescent polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 628.59, ALogP 6.12, HBA 4, HBD 1, PSA 94.99, QED 0.18
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
InChIKey: JOJOVBICKPOJFI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.39, ALogP 3.14, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: ISFDEYBYSUBPMR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of recombinant Plasmodium falciparum PKG assessed as decrease in depletion of ATP by Kinase glo luciferase assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.44, ALogP 3.54, HBA 5, HBD 2, PSA 96.16, QED 0.75
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)cc3C(N)=O)ccc2c1
InChIKey: MCKFAQNBWBWWAZ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.42, ALogP 3.96, HBA 4, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(CC2CCNCC2)c1N
InChIKey: BAJCQXWKKBBHQY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.44, ALogP 2.38, HBA 5, HBD 3, PSA 98.96, QED 0.67
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c(N)c3C(N)=O)ccc2c1
InChIKey: IIGJAOIYTPPGAN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.52, ALogP 3.12, HBA 6, HBD 2, PSA 99.4, QED 0.65
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCN(C)CC4)c(N)c3C(N)=O)ccc2c1
InChIKey: BLUGXYZMSPGIAA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.49, ALogP 2.73, HBA 6, HBD 2, PSA 99.4, QED 0.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC
InChIKey: LICYGAFBSQFABS-UHSSPTHGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 993.26, ALogP 1.02, HBA 12, HBD 8, PSA 251.58, QED 0.05
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIKey: YFOHWHMKGJZSID-PUGYGLGLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 999.31, ALogP 2.67, HBA 12, HBD 6, PSA 199.54, QED 0.13
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: NUQXRCUXAGTJFQ-SEIFYMAFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1051.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC2(CC2)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)CSC12CC2)C1CCCCC1
InChIKey: CLINJFPEFBJRHS-SSYCVUOYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1103.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC=C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: ISEPETSDHKKFSJ-ZVMUOSSASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1011.28
Compound (SMILES): C#CCO[C@@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-IPVWATMDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-OTGYPNLISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-KGZUAYNTSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-ZNKILWFQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2CC[C@H]1OCC#CC#CCO[C@@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIKey: UFQXTNWHNXJMSQ-RKWXVJGBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 991.29, ALogP 3.63, HBA 10, HBD 6, PSA 199.54, QED 0.14
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCC#CC#CCO[C@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIKey: UFQXTNWHNXJMSQ-IYMUHQDJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 991.29, ALogP 3.63, HBA 10, HBD 6, PSA 199.54, QED 0.14
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2CC[C@@H]1OCC#CC#CCO[C@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIKey: UFQXTNWHNXJMSQ-QTVRITCNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 991.29, ALogP 3.63, HBA 10, HBD 6, PSA 199.54, QED 0.14
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1c2ccccc2CC[C@H]1OCC#CC#CCO[C@@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIKey: UFQXTNWHNXJMSQ-KJJIKGFRSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 991.29, ALogP 3.63, HBA 10, HBD 6, PSA 199.54, QED 0.14
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIKey: YJLHAVCBMPSMFN-URPJFFLJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 963.23, ALogP 2.85, HBA 10, HBD 6, PSA 199.54, QED 0.14
Compound (SMILES): CCCCNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: NIVOIQBBOZRMAS-RWGRZISVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.67, ALogP 3.93, HBA 7, HBD 2, PSA 107.65, QED 0.18
Compound (SMILES): CCN(CC)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: JYQISZNEUXUGQQ-AVOIVTMUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.67, ALogP 3.89, HBA 7, HBD 1, PSA 98.86, QED 0.27
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)NC(C)(C)C)CO1
InChIKey: IPGDELGCMVFYFB-ITFYNRAJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 520.67, ALogP 3.93, HBA 7, HBD 2, PSA 107.65, QED 0.28
Compound (SMILES): CCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: PTFWZADSBAPJRO-RWGRZISVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 520.67, ALogP 3.89, HBA 7, HBD 1, PSA 98.86, QED 0.27
Compound (SMILES): COCCNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: LDYOEOZYCXXRPG-XSPZFIGHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 2.78, HBA 8, HBD 2, PSA 116.88, QED 0.18
Compound (SMILES): CCCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: PXEQLPNSWGPKSP-JQKKSWGYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 534.69, ALogP 4.28, HBA 7, HBD 1, PSA 98.86, QED 0.24
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)C)CO1
InChIKey: HWFXRPFSEMUHMI-RWGRZISVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.67, ALogP 3.88, HBA 7, HBD 1, PSA 98.86, QED 0.28
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)(C)C)CO1
InChIKey: MSBXZHDPQZMJMG-NJWWTUQPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 534.69, ALogP 4.27, HBA 7, HBD 1, PSA 98.86, QED 0.28
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C)CO1
InChIKey: VCOKAORBULPQML-SYFPBJIXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 492.61, ALogP 3.11, HBA 7, HBD 1, PSA 98.86, QED 0.32
Compound (SMILES): CNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: LKIFWBJHXYDKCY-SZSNWZDOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.59, ALogP 2.76, HBA 7, HBD 2, PSA 107.65, QED 0.31
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(N)=O)CO1
InChIKey: IGHYLOLSQMGLKN-IBZCDZKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.56, ALogP 2.5, HBA 7, HBD 2, PSA 121.64, QED 0.32
Compound (SMILES): CNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1
InChIKey: VTGAROJAXFMCLD-IYPHXZOMSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.64, ALogP 4.58, HBA 5, HBD 2, PSA 89.19, QED 0.31
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: IOISINYXKTVMBM-IDVLALEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged LSD1 (171 to 836) assessed as hydrogen peroxide formation after 5 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.01, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: YZGFCPABVFIIST-VOMIJIAVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged LSD1 (171 to 836) assessed as hydrogen peroxide formation after 5 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 2.9, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: WVMBEBUZWDQNJI-FDOHDBATSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of recombinant JARID1C (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.5, ALogP 3.29, HBA 5, HBD 4, PSA 117.34, QED 0.42
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: BGVNUCMTSABTGD-BHDTVMLSSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of recombinant JARID1C (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 432.52, ALogP 3.68, HBA 5, HBD 4, PSA 117.34, QED 0.38
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: GDIPAQOCWAFNMZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged LSD1 (171 to 836) assessed as hydrogen peroxide formation after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.23, ALogP 1.63, HBA 5, HBD 1, PSA 89.38, QED 0.84
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: RISAYHSKDUNHCU-MCJVGQIASA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of FIH (unknown origin) by mass spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.4, ALogP 2.91, HBA 5, HBD 3, PSA 118.2, QED 0.63
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)ccn2)c1.Cl
InChIKey: BPBLNCUETGHAPD-CJRXIRLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Pichia pastoris using kynuramine as substrate after 5 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 388.43, ALogP 3, HBA 6, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CCCBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: SYOBAYCGHNHJJP-XXOXGGEOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.52, ALogP 5.8, HBA 2, HBD 2, PSA 63.32, QED 0.48
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: UISBLJVDNHKLOD-FBYVMBLTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 512.49, ALogP 5.25, HBA 3, HBD 2, PSA 72.55, QED 0.52
Compound (SMILES): COc1ccc2cc(-c3n[nH]c(N)c3C(N)=O)ccc2c1
InChIKey: GSEFRQXISXMBJX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 282.3, ALogP 1.92, HBA 4, HBD 3, PSA 107.02, QED 0.68
Compound (SMILES): CCn1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
InChIKey: YUHPXXYZEPQETC-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 280.33, ALogP 2.4, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
InChIKey: ORFIZKPIZQRDII-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 294.36, ALogP 2.97, HBA 4, HBD 2, PSA 86.93, QED 0.78
Compound (SMILES): CC(C)Cn1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
InChIKey: QORXFUGWURPWQC-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.39, ALogP 3.04, HBA 4, HBD 2, PSA 86.93, QED 0.78
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(CC2CC2)c1N
InChIKey: GMRJGZZXICFMIU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 306.37, ALogP 2.79, HBA 4, HBD 2, PSA 86.93, QED 0.78
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(CC2CCCCC2)c1N
InChIKey: WZYJYIAEKIIPFR-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 348.45, ALogP 3.96, HBA 4, HBD 2, PSA 86.93, QED 0.75
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(C2CCCCC2)c1N
InChIKey: DVSDXRFRVOWFHI-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(CC(F)(F)F)c1N
InChIKey: VDZHLFXFLUTSGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.3, ALogP 2.95, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)(C)Cn1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
InChIKey: MBGIYYACOFRHPK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.41, ALogP 3.43, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CN1CCC(n2nc(-c3ccc4ccccc4c3)c(C(N)=O)c2N)CC1
InChIKey: GCJVZJWLFLYCJR-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 349.44, ALogP 2.65, HBA 5, HBD 2, PSA 90.17, QED 0.76
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4ccccc4c3)c(C(N)=O)c2N)CC1
InChIKey: VZGULHBHJBIHDH-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.47, ALogP 2.73, HBA 5, HBD 2, PSA 90.17, QED 0.75
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(CCO)c1N
InChIKey: JPYYYSUFGUMRMY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.33, ALogP 1.38, HBA 5, HBD 3, PSA 107.16, QED 0.68
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(CCN2CCOCC2)c1N
InChIKey: WKMPLDPKTLXJJY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.44, ALogP 1.72, HBA 6, HBD 2, PSA 99.4, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3cc(O)ccc3c2)c(C(N)=O)c1N
InChIKey: UDDXHPWOKOGREN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.38, ALogP 2.85, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: RLCOKRNYALYJSA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 338.41, ALogP 3.15, HBA 5, HBD 2, PSA 96.16, QED 0.77
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: KSJNHTUTVGNBNA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.47, ALogP 3.93, HBA 5, HBD 2, PSA 96.16, QED 0.71
Compound (SMILES): Cc1oc2ccccc2c1-c1nn(C(C)(C)C)c(N)c1C(N)=O
InChIKey: IKFLEKNPOKNLNA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.37, ALogP 3.04, HBA 5, HBD 2, PSA 100.07, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3c(N)n[nH]c3c2)c(C(N)=O)c1N
InChIKey: JWPDIUTUSKBAGX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.37, ALogP 1.44, HBA 6, HBD 4, PSA 141.63, QED 0.57
Compound (SMILES): Cn1nc(N)c2ccc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cc21
InChIKey: AVVDMKDBZHTWBS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 327.39, ALogP 1.46, HBA 7, HBD 3, PSA 130.77, QED 0.66
Compound (SMILES): Cn1ncc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc21
InChIKey: PLNJHRJUAXDDTJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 312.38, ALogP 1.87, HBA 6, HBD 2, PSA 104.75, QED 0.75
Compound (SMILES): Cn1c(=O)[nH]c2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc21
InChIKey: GSUSNOPBSBVTRT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.38, ALogP 1.17, HBA 6, HBD 3, PSA 124.72, QED 0.65
Compound (SMILES): Cc1nc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2n1C
InChIKey: XAJXMPKSOYVLDT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.4, ALogP 2.18, HBA 6, HBD 2, PSA 104.75, QED 0.75
Compound (SMILES): Cn1c(N)nc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc21
InChIKey: NJUDGLGIRWPONB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.39, ALogP 1.46, HBA 7, HBD 3, PSA 130.77, QED 0.66
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3oc(=O)ccc3c2)c(C(N)=O)c1N
InChIKey: GMXXNWXPTIGTFB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 326.36, ALogP 2.09, HBA 6, HBD 2, PSA 117.14, QED 0.7
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ccccc3n2)c(C(N)=O)c1N
InChIKey: YKVANMRHVMVLJX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 309.37, ALogP 2.53, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CCOc1ccc2nc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: BVPMUIYAHGRSDO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.43, ALogP 2.93, HBA 6, HBD 2, PSA 109.05, QED 0.75