lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: FVXNWIVUIWQBNB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 345.4, ALogP 1.72, HBA 5, HBD 3, PSA 100.43, QED 0.39
Compound (SMILES): CN1C(=O)CC(C)(C)c2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: KSXJIIICYHHPTD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.47, ALogP 2.52, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc2n1
InChIKey: VVZXDYPDBYYVAY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.4, ALogP 2.43, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3cccc(/C=C/C(=O)NO)c3)cc21
InChIKey: ROVKUEFHZPOYAM-RMKNXTFCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.44, ALogP 2.75, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc21
InChIKey: FLMAGDPBVLRRSK-JXMROGBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.44, ALogP 2.76, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-KTRQRASZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-SHTZXODSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-ONWOKCAKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-GASCZTMLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CN(C)C(=O)COc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: WKNCTFZEGFHUTO-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1043.65
Compound (SMILES): CN(C)C(=O)COc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1
InChIKey: ONDNDJQWWHYUCX-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1043.65
Compound (SMILES): CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: MKQKNARFMQHEQE-LDLOPFEMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human BCL-xL overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1029.67
Compound (SMILES): CN(C)CCOc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1
InChIKey: RIYGZTVWQQZXPA-RRHRGVEJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1029.67
Compound (SMILES): ONCC12CC3CC(CC(C3)C1)C2
InChIKey: YDLXBNKWSSFETC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum neurotoxin serotype A light chain
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 181.28, ALogP 2.18, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): Cc1nonc1S(N)(=O)=O
InChIKey: SJYVSPQYJBVECF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 163.16, ALogP -0.97, HBA 5, HBD 1, PSA 99.08, QED 0.57
Compound (SMILES): Cc1c(S(N)(=O)=O)no[n+]1[O-]
InChIKey: QFUDMAHTWPGCDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 179.16, ALogP -1.74, HBA 5, HBD 1, PSA 113.13, QED 0.51
Compound (SMILES): Cc1no[n+]([O-])c1S(N)(=O)=O
InChIKey: NYXFKRDRVWEXFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 179.16, ALogP -1.74, HBA 5, HBD 1, PSA 113.13, QED 0.51
Compound (SMILES): NS(=O)(=O)c1nonc1-c1ccccc1
InChIKey: ZBVATTVEKLEURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 225.23, ALogP 0.38, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): COc1nonc1S(N)(=O)=O
InChIKey: KVUCACYAZQBTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 179.16, ALogP -1.27, HBA 6, HBD 1, PSA 108.31, QED 0.61
Compound (SMILES): CCOc1nonc1S(N)(=O)=O
InChIKey: SYHZYRDSLPOTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 193.18, ALogP -0.88, HBA 6, HBD 1, PSA 108.31, QED 0.67
Compound (SMILES): CCCCOc1nonc1S(N)(=O)=O
InChIKey: FCGZWZOTHKOVAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 221.24, ALogP -0.1, HBA 6, HBD 1, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)COc1nonc1S(N)(=O)=O
InChIKey: GLNUFSBRORPWIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 221.24, ALogP -0.25, HBA 6, HBD 1, PSA 108.31, QED 0.75
Compound (SMILES): NS(=O)(=O)c1nonc1OCc1ccccc1
InChIKey: HBSBLAQABJHSOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 255.25, ALogP 0.3, HBA 6, HBD 1, PSA 108.31, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nonc1Oc1ccccc1
InChIKey: CNCPNXZBKJJINQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 241.23, ALogP 0.51, HBA 6, HBD 1, PSA 108.31, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2-c2ccccc2)cc1
InChIKey: OTJYOPHLHVBKRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2no[n+]([O-])c2-c2ccccc2)cc1
InChIKey: ULRHXPKIQAANGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.33, ALogP 1.29, HBA 5, HBD 1, PSA 113.13, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)no[n+]2[O-])cc1
InChIKey: OESGKJAMAHOQIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.33, ALogP 1.29, HBA 5, HBD 1, PSA 113.13, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2[N+](=O)[O-])cc1
InChIKey: SSUBLXLGINXLPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 270.23, ALogP 0.29, HBA 7, HBD 1, PSA 142.22, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c([N+](=O)[O-])no[n+]2[O-])cc1
InChIKey: VQSKEVVELMHEFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 286.23, ALogP -0.47, HBA 7, HBD 1, PSA 156.27, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2Oc2ccccc2)cc1
InChIKey: OILMPUOTXUVFBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 317.33, ALogP 2.18, HBA 6, HBD 1, PSA 108.31, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(Oc3ccccc3)no[n+]2[O-])cc1
InChIKey: UPQVDZZNSGCDKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 333.32, ALogP 1.41, HBA 6, HBD 1, PSA 122.36, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2Sc2ccccc2)cc1
InChIKey: DSYZBGFLFGCSPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 333.39, ALogP 2.54, HBA 6, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(Sc3ccccc3)no[n+]2[O-])cc1
InChIKey: WVLUKWNADJODEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 5037 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.39, ALogP 1.77, HBA 6, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2S(=O)(=O)c2ccccc2)cc1
InChIKey: UGVFRPLLRGBIPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 365.39, ALogP 1.22, HBA 7, HBD 1, PSA 133.22, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(S(=O)(=O)c3ccccc3)no[n+]2[O-])cc1
InChIKey: SORVBQVNXDELSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.39, ALogP 0.46, HBA 7, HBD 1, PSA 147.27, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2nonc2-c2ccccc2)cc1
InChIKey: NKUMSFFJZJCAGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.35, ALogP 1.96, HBA 6, HBD 1, PSA 108.31, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1
InChIKey: POIIADIQKMFKFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.35, ALogP 1.2, HBA 6, HBD 1, PSA 122.36, QED 0.69
Compound (SMILES): NC(=O)c1nonc1COc1ccc(S(N)(=O)=O)cc1
InChIKey: QEXXCMBIKAKLES-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.28, ALogP -0.61, HBA 7, HBD 2, PSA 151.4, QED 0.75
Compound (SMILES): NC(=O)c1c(COc2ccc(S(N)(=O)=O)cc2)no[n+]1[O-]
InChIKey: RYDQQXUVUQDAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 314.28, ALogP -1.37, HBA 7, HBD 2, PSA 165.45, QED 0.64
Compound (SMILES): N#Cc1nonc1COc1ccc(S(N)(=O)=O)cc1
InChIKey: TUHOTONPNUYOFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 280.26, ALogP 0.17, HBA 7, HBD 1, PSA 132.1, QED 0.84
Compound (SMILES): N#Cc1c(COc2ccc(S(N)(=O)=O)cc2)no[n+]1[O-]
InChIKey: ZHXIUKULZJUEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 296.26, ALogP -0.59, HBA 7, HBD 1, PSA 146.15, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: MWXLURJNASFGGM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) after 30 mins using poly (Glu,Tyr)4:1 substrate
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 677.71, ALogP 7.13, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): CN1C(=O)CCC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: JBGKHCNRZGXEKG-AKQDLLBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 368.43, ALogP 1.29, HBA 5, HBD 2, PSA 73.24, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(CCC(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: BKWSYTVAXNIJBM-BQRPEJFJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 444.53, ALogP 2.86, HBA 5, HBD 2, PSA 73.24, QED 0.75
Compound (SMILES): CN1C(=O)[C@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: FFVKKZXZJVBOHH-KRYZLBBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 412.49, ALogP 0.9, HBA 6, HBD 3, PSA 93.47, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: FFVKKZXZJVBOHH-WYHDPUJHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 412.49, ALogP 0.9, HBA 6, HBD 3, PSA 93.47, QED 0.67
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: TWHOEFFOOYPJNA-FZYDWYOPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 488.58, ALogP 2.47, HBA 6, HBD 3, PSA 93.47, QED 0.61
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: TWHOEFFOOYPJNA-XXNKRNNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 488.58, ALogP 2.47, HBA 6, HBD 3, PSA 93.47, QED 0.61
Compound (SMILES): C[C@@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O
InChIKey: FZPQMESFNIKSCV-XFMOIGNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 498.62, ALogP 3.89, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): C[C@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O
InChIKey: FZPQMESFNIKSCV-GDHJXVEASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498.62, ALogP 3.89, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): O=C1[C@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: WWJMVAVKLZNBNB-ILEQVIIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 528.65, ALogP 3.25, HBA 6, HBD 3, PSA 93.47, QED 0.53
Compound (SMILES): O=C1[C@@H](CCO)CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: WWJMVAVKLZNBNB-FAMAGXMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 528.65, ALogP 3.25, HBA 6, HBD 3, PSA 93.47, QED 0.53
Compound (SMILES): O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1
InChIKey: GTAWNDHRLYTFLJ-UJLGHMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 484.6, ALogP 3.64, HBA 5, HBD 2, PSA 73.24, QED 0.69
Compound (SMILES): O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1CC1CCCCC1
InChIKey: PORHWQUNKOJZAB-UJLGHMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 490.64, ALogP 4.02, HBA 5, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIKey: QKYKUTTWIHRLFI-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 545.95, ALogP 5.36, HBA 7, HBD 4, PSA 116.99, QED 0.24
Compound (SMILES): Clc1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: FJYFKCCBDUBEFH-BYGMZDCSSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 332.83, ALogP 5.87, HBA 2, HBD 1, PSA 24.39, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIKey: CCSIQKBWEKKIHA-HRGKZCHQSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.39, ALogP 5.12, HBA 4, HBD 1, PSA 67.53, QED 0.38
Compound (SMILES): Fc1ccccc1OC(CC1CNC1)c1ccc(Cl)c(Cl)c1
InChIKey: JFZWFXQVYNCLJA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Clc1ccc(C(CC2CNC2)Oc2ccccc2)cc1Cl
InChIKey: KYHMFLOOKCBLDX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): C[C@@]1(C[N+](C)(C)C)COCCO1.[I-]
InChIKey: WEEMBFSDDKDUDM-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1OCCO[C@@H]1C[N+](C)(C)C.[I-]
InChIKey: NYVTVOQPSVCFEJ-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@@H]1COCCO1.[I-]
InChIKey: IESOTRJGGBRBNI-DDWIOCJRSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 160.24, ALogP 0.11, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)NO
InChIKey: OCWLWNNESIGNST-WTKPLQERSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by UV-Vis spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.36, ALogP 0.8, HBA 7, HBD 4, PSA 110.1, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: OISCBHHURZLAMT-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2907 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.39, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.5
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: HVJANKODBPSMRO-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Non-competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 309.33, ALogP 3.29, HBA 4, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: RXULPLUJSOLALC-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 256.74, ALogP 3.78, HBA 2, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2)cc1
InChIKey: XMRZVIWVCOLQOA-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 267.29, ALogP 3.03, HBA 4, HBD 1, PSA 67.53, QED 0.69
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: JLUOYYKTIZVFDY-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 330.82, ALogP 5.86, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: APYDLLGYYWOWLI-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2579 nM (pChEMBL 5.590000152587891)
Descriptors: MW 341.37, ALogP 5.11, HBA 4, HBD 0, PSA 60.96, QED 0.38
Compound (SMILES): O=C1CCCn2nc(COc3ccccc3)cc21
InChIKey: ZFWHPXUPLYPULM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 242.28, ALogP 2.44, HBA 4, HBD 0, PSA 44.12, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1
InChIKey: RLDZMTJMOHAERO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 381.39, ALogP 1.34, HBA 8, HBD 1, PSA 142.45, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
InChIKey: WERYFCMHCDFDSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.39, ALogP 0.58, HBA 8, HBD 1, PSA 156.5, QED 0.61
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCOCCCCOCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: MXKQXLASRORHNH-ZGXWSNOMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.63, ALogP -0.49, HBA 8, HBD 5, PSA 175.4, QED 0.17
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@H](NC1=O)C(=O)N2)NO
InChIKey: BVYNKHHGAJSMBT-MYGLTJDJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.69, ALogP 1.82, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCCCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2)NO
InChIKey: FESQCEOPKBAIAM-CLAROIROSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 535.69, ALogP 1.82, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCC)NC1=O
InChIKey: IYOLVIFIJXUYFW-MYGLTJDJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): c1ccc2c(-c3nccc4c3[nH]c3ccccc34)c[nH]c2c1
InChIKey: OGIMCDMIYGVEHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.33, ALogP 4.86, HBA 1, HBD 2, PSA 44.47, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=C2\COC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: MBVQFYXELMNIPW-BEQMOXJMSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 44670 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.47, ALogP 3.7, HBA 8, HBD 0, PSA 119.06, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: VAIHSXCXCCBTNV-BEQMOXJMSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 39540 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.48, ALogP 3.27, HBA 8, HBD 1, PSA 121.86, QED 0.4
Compound (SMILES): CN1C/C(=C\c2ccc(N(C)C)cc2[N+](=O)[O-])C(=O)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIKey: YLFXZYOUOHNWMF-XOBNHNQQSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 38260 nM (pChEMBL 4.420000076293945)
Descriptors: MW 465.51, ALogP 3.62, HBA 8, HBD 0, PSA 113.07, QED 0.36
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: QTYZEYQAKKAESB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.9, ALogP 4.48, HBA 7, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3I)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIKey: BLNJAGORPQMNJY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 604.35, ALogP 4.43, HBA 7, HBD 2, PSA 108.47, QED 0.3
Compound (SMILES): Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: OWLAKERMHYDWTB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 2.32, HBA 7, HBD 1, PSA 87.56, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIKey: FGNQVZZMORDWIZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.76, HBA 8, HBD 2, PSA 113.58, QED 0.54
Compound (SMILES): OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIKey: GIAVVFIPFBOBRR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.47, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: QPVNTDBWWRFMIC-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: YOHOVGGGJNLYRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.31, ALogP 1.34, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: BKBYSKGMHADPJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 kinase by Off-chip mobility shift assay
Measurement: IC50 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 256.24, ALogP 2.52, HBA 5, HBD 1, PSA 77.83, QED 0.76
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: OHMPXDCOVKOOAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 kinase by Off-chip mobility shift assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.81, ALogP 4.91, HBA 5, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): N#CC1(c2cc(C[C@H](O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IMOQEWXBWXGJOX-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.38, ALogP 3.09, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): N#CC1(c2cc(C[C@@H](O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IMOQEWXBWXGJOX-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.38, ALogP 3.09, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: VESBRLWXQGRPDG-RGVLZGJSSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P11880
Assay: Inhibition of Escherichia coli MurF after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 495.94, ALogP 5.04, HBA 6, HBD 3, PSA 120.99, QED 0.43
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: IHCFMJJRYZWSNP-RGVLZGJSSA-N
Target: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P22188
Assay: Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 540.4, ALogP 5.14, HBA 6, HBD 3, PSA 120.99, QED 0.39
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: LTRGRJOIAIYRCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2)ccc1Cl
InChIKey: LWGULHIUMBMSRR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2cccc(Cl)c2)ccc1Cl
InChIKey: YFFZLXAPKOKACC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2F)ccc1Cl
InChIKey: GVIKXRIOBFGDFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: JAJZURBQJLCEQE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: GVURCJXFYIMVMG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2Cl)ccc1Cl
InChIKey: FQRVPUNOHDAYPI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1ccccc1OC(CC1CNC1)c1ccc(Cl)c(F)c1
InChIKey: AVYVBCVILBXGLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: PMFYWAOJTSDFLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: NFVMXEOTEJTNLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: UFOGKVCQIBKIPF-XWTMOSNGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 484.69, ALogP 1.98, HBA 6, HBD 3, PSA 107.61, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: GHEMSUBEZDZMNW-NMLBUPMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.74, ALogP 2.62, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): O=C1N[C@@H]2CCCCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: ZQICYEMFUJEREY-NAVOZUGXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.79, ALogP 3.2, HBA 6, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCOCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: KEWVXCHCIIDYGU-MWDXBVQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.66, ALogP 0.83, HBA 7, HBD 3, PSA 116.84, QED 0.43
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: GHEMSUBEZDZMNW-HAGHYFMRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.74, ALogP 2.62, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCCCSSCCCCC[C@@H](NC1=O)C(=O)N2
InChIKey: QUONJWHHYGIQCS-RCTAOEEJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.81, ALogP 3.58, HBA 6, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: HOIIHACBCFLJET-SFTDATJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at postsynaptic D2 receptor (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): Cc1c2[nH]c(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)[nH]c12
InChIKey: ZQWZDAGMSVUJGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in CHO-K1 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 314.25, ALogP 1.07, HBA 4, HBD 4, PSA 140.32, QED 0.52
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1
InChIKey: VDUUABBYYOPFAW-WMMMYUQOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 616.71, ALogP 6.39, HBA 5, HBD 1, PSA 86.1, QED 0.34
Compound (SMILES): Cn1c(=O)ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: FVXNWIVUIWQBNB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 345.4, ALogP 1.72, HBA 5, HBD 3, PSA 100.43, QED 0.39