lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](CS(=O)(=O)c1ccccc1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OYIOIAVUIFVMQO-BMJBQGFASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 576.5, ALogP 5.73, HBA 5, HBD 1, PSA 100.98, QED 0.35
Compound (SMILES): CC[C@@H](CS(=O)(=O)N(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NAMAMZYCRXXSRK-KKSHJYNMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.47, ALogP 4.15, HBA 5, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CC[C@@H](CS(=O)(=O)C1COC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: RJLKDGSMELXEIB-IVGWJTKZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 556.46, ALogP 4.07, HBA 6, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): C[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BDCZVHOYIUXHLE-APQCTARYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 542.48, ALogP 5.08, HBA 5, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](CC(F)(F)F)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: QDAZICLIUIVSJD-KKSHJYNMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 610.48, ALogP 6.01, HBA 5, HBD 1, PSA 100.98, QED 0.39
Compound (SMILES): CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: RQNXTFPPWHDPDU-WMMXXEOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 570.54, ALogP 5.72, HBA 5, HBD 1, PSA 100.98, QED 0.44
Compound (SMILES): CC(C)(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FMXNELLNMOXQLN-WMMXXEOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 584.56, ALogP 6.11, HBA 5, HBD 1, PSA 100.98, QED 0.42
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZTMSSDQFJNEUNG-WMMXXEOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 568.52, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.45
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NCNVGCDVSSOKED-UCXAEWMPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 570.54, ALogP 5.86, HBA 5, HBD 1, PSA 100.98, QED 0.43
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIKey: WPJSNLWFVMFFSG-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.48, ALogP 3.89, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: FGLHWNAUXDJDRA-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CC(C)N1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: AWTJSBNHYBHAKG-GOTSBHOMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.56, ALogP 4.7, HBA 4, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CCCCN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: PVBVCFNHWUIBPG-ZEQRLZLVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.59, ALogP 5.09, HBA 4, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3Cc1ccccc1)c1ccc(F)cc1
InChIKey: RLXPBWGKEXGWMJ-SVBPBHIXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.6, ALogP 5.49, HBA 4, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): CN1CCN2c3c(cc(Br)cc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: ZESQNJZGANZOAY-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 472.4, ALogP 4.68, HBA 4, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): COc1cc2c3c(c1)N(C)CCN3[C@H]1CCN(CCCC(=O)c3ccc(F)cc3)C[C@@H]21
InChIKey: ODXIOKASJQTTEX-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.53, ALogP 3.93, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: KZYUPKXEHNEFIY-NRDMVMEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 517.61, ALogP 2.96, HBA 5, HBD 1, PSA 86.79, QED 0.6
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)n3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: GGQCJJJQUHXYRL-NBMJBFSESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 518.6, ALogP 2.35, HBA 6, HBD 1, PSA 99.68, QED 0.6
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: HLRAWMGOLABNON-IGABQKFOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 505.73, ALogP 3.24, HBA 5, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: ZOFFAXRBJWRDRL-MXNKGDRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 506.71, ALogP 2.63, HBA 6, HBD 1, PSA 99.68, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CCN([C@H]3CC[C@@H](N(C)C(C)C)C[C@H]3CS(C)(=O)=O)C2=O)cc1C(F)(F)F
InChIKey: VQUGRAMPRAKKNU-MXNKGDRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 531.64, ALogP 3.27, HBA 5, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(OC(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: VKWMDUFWTJCLAB-YHELAOLJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 533.61, ALogP 2.84, HBA 6, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O
InChIKey: VPQJUCNKBPHRCP-FKVLARQCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 531.64, ALogP 3.35, HBA 5, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O
InChIKey: AVXGBMXCKBNWOV-PUHABZHSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 539.74, ALogP 4, HBA 5, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1
InChIKey: SHZQFCCAXXWWLW-MALNDZBISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 545.67, ALogP 3.74, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1
InChIKey: OGYMZMABCUKWQD-TWFMJERGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 533.78, ALogP 4.02, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIKey: GQRNJMIZAVHYCF-MALNDZBISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 559.7, ALogP 4.13, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(OC(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIKey: IJGUMSCZVYOVTC-MQFRRQCYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 575.69, ALogP 4.01, HBA 6, HBD 1, PSA 96.02, QED 0.5
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIKey: CZDOCIIKDNPQOO-AWDZXFJFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 577.69, ALogP 4.27, HBA 5, HBD 1, PSA 86.79, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: WSANIYPIWXGLEG-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: TZXWLEXBWCBJTK-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 641.81, ALogP 2.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: CPQMYSRHKXCHJU-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: FSDAHJDHUQDCNF-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 643.79, ALogP 2.13, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2c(C)cc(C)cc2C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: PWXLLCXDDUKGRD-ZYADHFCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 683.89, ALogP 3.66, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GKVLXSNNBUSNOA-XWGVYQGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 491.59, ALogP 1.56, HBA 5, HBD 5, PSA 154.54, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: OPLCYKYAOILVPS-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.62, ALogP 2.24, HBA 5, HBD 4, PSA 138.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: FVYRGRRGGSESBL-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 502.62, ALogP 2.24, HBA 5, HBD 4, PSA 138.75, QED 0.37
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: XNBWKHVQZJPNPX-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 494.64, ALogP 2.01, HBA 5, HBD 4, PSA 138.75, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: XAJGBUZQZJQFDK-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 480.61, ALogP 1.7, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1
InChIKey: NKOHKWPHYBOMJX-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.33, ALogP 1.2, HBA 6, HBD 3, PSA 117.52, QED 0.49
Compound (SMILES): N#Cc1ccc(CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: GWZOSZRSFBULCC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 298.33, ALogP 1.39, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: HIGGTDYQNPXEFT-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after 20 mins by luminescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 315.36, ALogP 1.51, HBA 6, HBD 3, PSA 117.52, QED 0.5
Compound (SMILES): Nc1nc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2c(=O)[nH]1
InChIKey: IWHRHDASDWPNQU-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after 20 mins by luminescence assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 317.33, ALogP 0.91, HBA 7, HBD 4, PSA 137.75, QED 0.41
Compound (SMILES): Nc1nc2nc(SCC(=O)c3ccc(F)cc3)[nH]c2c(=O)[nH]1
InChIKey: ZLERBGHZYPNJLP-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after 20 mins by luminescence assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.32, ALogP 1.34, HBA 6, HBD 3, PSA 117.52, QED 0.49
Compound (SMILES): N#Cc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: BUVXBPMTHRMSJE-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after 20 mins by luminescence assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 326.34, ALogP 1.08, HBA 7, HBD 3, PSA 141.31, QED 0.48
Compound (SMILES): COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: SQNJCPSJSYBCFC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after 20 mins by luminescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 331.36, ALogP 1.21, HBA 7, HBD 3, PSA 126.75, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)c1
InChIKey: KDLSQBTYPBZMRM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after 20 mins by luminescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 315.36, ALogP 1.51, HBA 6, HBD 3, PSA 117.52, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
InChIKey: BEABLOARQQCZHM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.36, ALogP 1.21, HBA 7, HBD 3, PSA 126.75, QED 0.47
Compound (SMILES): CC(Sc1nc2nc(N)[nH]c(=O)c2[nH]1)C(=O)c1ccccc1
InChIKey: WMRNTHKIMJOGCD-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 315.36, ALogP 1.59, HBA 6, HBD 3, PSA 117.52, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1c(C)cc(C)cc1C
InChIKey: CPNAKQQSDZNHAN-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 280.37, ALogP 4.52, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c3ccccc23)cc1OC
InChIKey: XNGWAHYIPSOQKY-DHZHZOJOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.4, ALogP 4.76, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: XVGBBYSFERYKMB-TWHYHQCRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 354.4, ALogP 4.17, HBA 5, HBD 0, PSA 53.99, QED 0.4
Compound (SMILES): CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Cl)c3)c2-c2ccccc2S1(=O)=O
InChIKey: UDTQXSBLDRMYBV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of RNA-dependent RNA polymerase activity of HCV genotype 1b HC-J4 recombinant N-terminal histidine tagged C-terminal 21 aminoacids truncated NS5B polymerase M423T mutant at thumb site 2 after 1 hr by standard primer dependent elongation assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 558.04, ALogP 3.96, HBA 7, HBD 2, PSA 130.47, QED 0.38
Compound (SMILES): Cc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1
InChIKey: AZJXRTUXACPMAY-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 4.09, HBA 5, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: NEEFZJDFXACOOY-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 513.62, ALogP 3.64, HBA 7, HBD 3, PSA 126.85, QED 0.28
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: KLEHWASEBVWGNR-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.63, ALogP 4, HBA 8, HBD 4, PSA 131.04, QED 0.13
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: FNEQKUNCUDEQIC-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.63, ALogP 3.06, HBA 8, HBD 4, PSA 138.88, QED 0.14
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1
InChIKey: YJVQTPGCEVENKR-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.52, ALogP 3.93, HBA 6, HBD 3, PSA 109.78, QED 0.32
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(C)(O)Cc1cc2ccncc2[nH]1
InChIKey: PZPQWFDLBYRFRX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.44, ALogP 4.37, HBA 3, HBD 2, PSA 58.14, QED 0.69
Compound (SMILES): CCC(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIKey: PSVUKSBGYCPEPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.47, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)C
InChIKey: XLVWWNSBFIWDGB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 384.5, ALogP 5.01, HBA 3, HBD 2, PSA 58.14, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)(C)C
InChIKey: UOQDJARZYKYGGM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): CCC(C)(C)C(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIKey: MDONCBVHXUPFSV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.55, ALogP 5.79, HBA 3, HBD 2, PSA 58.14, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CC1
InChIKey: XVRMBKTWYOUVHL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCC1
InChIKey: IDQLLXNOYLBCPV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 396.51, ALogP 5.15, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCCC1
InChIKey: QHOJOECNCQYKGI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.53, ALogP 5.54, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: DCDROSDZJJENGM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: WFWYPLJPWQFIDB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: ACXWUSNNWQQMLC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.48, ALogP 5.06, HBA 2, HBD 2, PSA 48.91, QED 0.64
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-DEOSSOPVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-XMMPIXPASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: LLXJXGKRHZXSGB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 30338.91 nM (pChEMBL 4.519999980926514)
Descriptors: MW 269.29, ALogP 1.62, HBA 5, HBD 2, PSA 89.74, QED 0.66
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccc(Cl)c(Cl)c3)nn12
InChIKey: XPPIGTKEEHRYND-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Mixed-type inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidide to thymine by Lineweaver-Burk plot analysis
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 313.17, ALogP 3.05, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccccc1
InChIKey: FMWBOSTUUWCZMD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 29922.65 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.41, ALogP 1.33, HBA 5, HBD 4, PSA 104, QED 0.54
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(C(F)(F)F)cc1
InChIKey: XOIZLOGJRADKGZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Mixed-type inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidide to thymine by Lineweaver-Burk plot analysis
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 400.41, ALogP 2.35, HBA 5, HBD 4, PSA 104, QED 0.5
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: IXYSSGUZYHSGGP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 7533.56 nM (pChEMBL 5.119999885559082)
Descriptors: MW 366.86, ALogP 1.98, HBA 5, HBD 4, PSA 104, QED 0.53
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(Br)cc1
InChIKey: LSSYHRBPCZKDJO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 411.31, ALogP 2.09, HBA 5, HBD 4, PSA 104, QED 0.49
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(F)cc1
InChIKey: BQHHAUTUSRYNSU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 22646.44 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.4, ALogP 1.47, HBA 5, HBD 4, PSA 104, QED 0.53
Compound (SMILES): Cc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: JNDRPXSRSSAXOX-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.44, ALogP 1.63, HBA 5, HBD 4, PSA 104, QED 0.54
Compound (SMILES): CCc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: XXMNXCGKSLLBBO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 12560.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.47, ALogP 1.89, HBA 5, HBD 4, PSA 104, QED 0.53
Compound (SMILES): COc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: WNSVVZYFEYBCHS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 51404.37 nM (pChEMBL 4.289999961853027)
Descriptors: MW 362.44, ALogP 1.34, HBA 6, HBD 4, PSA 113.23, QED 0.52
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(O)cc1
InChIKey: LEDRYAKWZWLYOH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 37411.06 nM (pChEMBL 4.429999828338623)
Descriptors: MW 348.41, ALogP 1.03, HBA 6, HBD 5, PSA 124.23, QED 0.45
Compound (SMILES): N#Cc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1
InChIKey: XWOFQGDKFUKFFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 51522.86 nM (pChEMBL 4.289999961853027)
Descriptors: MW 357.42, ALogP 1.2, HBA 6, HBD 4, PSA 127.79, QED 0.52
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(-c2ccccc2)cc1
InChIKey: IGAYCWMECOXAOG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 6109.42 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.51, ALogP 2.99, HBA 5, HBD 4, PSA 104, QED 0.39
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(Oc2ccccc2)cc1
InChIKey: MMTXGYSEKQHGAI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 4456.56 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.51, ALogP 3.12, HBA 6, HBD 4, PSA 113.23, QED 0.36
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1cccc2ccccc12
InChIKey: CHARDNKCLAAMRR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 4285.49 nM (pChEMBL 5.369999885559082)
Descriptors: MW 382.47, ALogP 2.48, HBA 5, HBD 4, PSA 104, QED 0.41
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccco1
InChIKey: BNCNRMPSOHAZPK-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 36728.23 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.38, ALogP 0.92, HBA 6, HBD 4, PSA 117.14, QED 0.53
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1cccs1
InChIKey: SDLMCZNPIXWZPF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 27669.42 nM (pChEMBL 4.559999942779541)
Descriptors: MW 338.44, ALogP 1.39, HBA 6, HBD 4, PSA 104, QED 0.54
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 30370 nM (pChEMBL 4.519999980926514)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): O=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: HZZFBUZSKAVIOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.19, ALogP 0.03, HBA 5, HBD 1, PSA 106.38, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: XYCJRSXRKVUMQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 8058 nM (pChEMBL 5.090000152587891)
Descriptors: MW 224.2, ALogP 1.06, HBA 4, HBD 1, PSA 112, QED 0.44
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc21
InChIKey: SQDYNGFEUZMJJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 9315 nM (pChEMBL 5.03000020980835)
Descriptors: MW 326.34, ALogP 1.37, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIKey: ARHKFMAWHLNWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 8106 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.36, ALogP 1.67, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4C(F)(F)F)nn3)ccc21
InChIKey: AXALTRSZNOOXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.33, ALogP 2.39, HBA 6, HBD 1, PSA 93.95, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)cc1
InChIKey: YCRQMZCTGOAPJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.36, ALogP 1.37, HBA 7, HBD 1, PSA 103.18, QED 0.76
Compound (SMILES): Cc1cc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)ccc1F
InChIKey: NXCMIBNKQSKHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 358.35, ALogP 1.81, HBA 6, HBD 1, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c(C)c1
InChIKey: KBKJPIPYSGMYRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.39, ALogP 1.68, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIKey: GLACIENDIGECHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.42, ALogP 0.01, HBA 8, HBD 2, PSA 154.11, QED 0.62