lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: AXKZYCSDBWHWOZ-NUPJQHTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1575.85
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WBBBVZGQADABSU-VPUGGFGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 939.13, ALogP -2, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DBXXUNROIBQTKD-XFQSCKMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1474.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1=O
InChIKey: SWIPQMATHCKNQK-NUPJQHTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1577.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: COJQNEGKUPBZCD-QEOWSWPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1603.9
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cncs3)n[nH]c21
InChIKey: GDNLQTBJNOTQCG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 260.32, ALogP 2.26, HBA 5, HBD 1, PSA 63.57, QED 0.79
Compound (SMILES): CCCn1c(=O)ccc2c(-c3ncc(-c4cccnc4)s3)n[nH]c21
InChIKey: DEDPSKXMCCGEJT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.41, ALogP 3.32, HBA 6, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCCn1c(=O)ccc2c(-c3nc(C(=O)OC)c(-c4cccnc4)s3)n[nH]c21
InChIKey: PBOWQRKUMWKGQC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.44, ALogP 3.11, HBA 8, HBD 1, PSA 102.76, QED 0.52
Compound (SMILES): CCCn1c(=O)ccc2c(-c3nc(C(=O)N(C)C)c(-c4cccnc4)s3)n[nH]c21
InChIKey: GTYFFCZDHXHKMT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.49, ALogP 3.02, HBA 7, HBD 1, PSA 96.77, QED 0.55
Compound (SMILES): CCCn1c(=O)ccc2c(C3CCN(c4nc(C(=O)O)c(C)s4)CC3)n[nH]c21
InChIKey: XKSMKLDAUNSDLB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.49, ALogP 2.98, HBA 7, HBD 2, PSA 104.11, QED 0.68
Compound (SMILES): Cn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: PFOGDCSCNOVGQE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 309.35, ALogP 2.45, HBA 6, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: BGLANQCMTSXFSJ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA parE ATPase activity incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.38, ALogP 2.93, HBA 6, HBD 1, PSA 76.46, QED 0.63
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: VOOCDNWLHBWIJZ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA parE ATPase activity incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 337.41, ALogP 3.32, HBA 6, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): C=CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: DMUZHSQAEFAEEB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.39, ALogP 3.1, HBA 6, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): O=c1ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c2n1CCO
InChIKey: GGCZGENFPFRBSK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 339.38, ALogP 1.9, HBA 7, HBD 2, PSA 96.69, QED 0.59
Compound (SMILES): CCn1c(=O)c(C)cc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: AKEXXQMWWDULIU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 337.41, ALogP 3.24, HBA 6, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCn1c(=O)c(CO)cc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: YSLWWQXEJUQZPO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.41, ALogP 2.42, HBA 7, HBD 2, PSA 96.69, QED 0.59
Compound (SMILES): CCn1c(=O)c(C(=O)NC)cc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21
InChIKey: ALQJWUAKEBZSIJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3349 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.43, ALogP 2.29, HBA 7, HBD 2, PSA 105.56, QED 0.57
Compound (SMILES): CCCC[N+]1(CC2c3ccccc3CCN2C(=O)C2CC(=O)c3ccc(Cl)cc32)CCCC1.[I-]
InChIKey: LKVWAXGDHQBQHR-UHFFFAOYSA-M
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 466.05, ALogP 5.55, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): C=CC[N+]1(CC2c3ccccc3CCN2C(=O)C2CC(=O)c3ccc(Cl)cc32)CCCC1.[Br-]
InChIKey: YHZVVMRDPHLBBP-UHFFFAOYSA-M
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 450, ALogP 4.93, HBA 2, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): O=C1CC(C(=O)N2CCc3ccccc3C2C[N+]2(CC3CC3)CCCC2)c2cc(Cl)ccc21.[Br-]
InChIKey: NWPKPJZEMOXYHZ-UHFFFAOYSA-M
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 464.03, ALogP 5.16, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1CC(C(=O)N2CCc3ccccc3C2CN2CCCC2)c2cc(Cl)ccc21
InChIKey: RRQASIUAJTWWEC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 408.93, ALogP 4.23, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1
InChIKey: FXPHTCJHQPNTSJ-NSHDSACASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 346.34, ALogP 1.44, HBA 6, HBD 3, PSA 117.72, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1
InChIKey: YMUHERICGAYKSV-INIZCTEOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 28710 nM (pChEMBL 4.539999961853027)
Descriptors: MW 388.42, ALogP 2.46, HBA 6, HBD 3, PSA 117.72, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1
InChIKey: UPHOSSOFAVECJN-UGSOOPFHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 388.42, ALogP 2.46, HBA 6, HBD 3, PSA 117.72, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1
InChIKey: WTJVRGYLRVXFAY-KRWDZBQOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.39, ALogP 2.07, HBA 6, HBD 3, PSA 117.72, QED 0.64
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1)OCc1ccccc1
InChIKey: MNKUBDFRBLXMFB-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate assessed as enzyme-substrate-inhibitor complex incubated for 10 mins by Lineweaver-Burk plot method
Measurement: Ki = 22090 nM (pChEMBL 4.659999847412109)
Descriptors: MW 422.44, ALogP 2.66, HBA 6, HBD 3, PSA 117.72, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)c(O)c[nH]1
InChIKey: VUOPYQGECFTBJV-PMACEKPBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate assessed as enzyme-substrate-inhibitor complex incubated for 10 mins by Lineweaver-Burk plot method
Measurement: Ki = 79020 nM (pChEMBL 4.099999904632568)
Descriptors: MW 434.5, ALogP 0.99, HBA 5, HBD 5, PSA 137.31, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cc(=O)c(O)c[nH]1
InChIKey: TZVKLVFGRDZKMH-IRXDYDNUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.48, ALogP 0.8, HBA 5, HBD 5, PSA 137.31, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cc(=O)c(O)c[nH]1
InChIKey: AAYWTVBJEHKFHL-YJBOKZPZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.45, ALogP 0.41, HBA 5, HBD 5, PSA 137.31, QED 0.45
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(N)=O)CC3)c2c1C
InChIKey: KOMCJGHOPXNACW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 2.01, HBA 5, HBD 1, PSA 72.11, QED 0.92
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)NCc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C
InChIKey: CLMFWBQLHGQYBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 459.6, ALogP 2.49, HBA 7, HBD 2, PSA 118.28, QED 0.61
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C(N)=O)cc4)CC3)c2c1C
InChIKey: UTKCNVWXYFCTGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 409.52, ALogP 3.26, HBA 6, HBD 2, PSA 101.21, QED 0.69
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(C)(=O)=O)cc4)CC3)c2c1C
InChIKey: AMXMVCLIJFHVDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.58, ALogP 3.57, HBA 7, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(N5CCNC5=O)cc4)CC3)c2c1C
InChIKey: QQIFTXQBHBBOJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.57, ALogP 3.69, HBA 6, HBD 2, PSA 90.46, QED 0.63
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CCCC4)CC3)c2c1C
InChIKey: GICJJOQXOQSQAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.48, ALogP 3.15, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)N4CC[C@H](F)C4)CC3)c2c1C
InChIKey: SCOIDAIWNQYJDD-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.47, ALogP 3.09, HBA 5, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: JEQBSJAQKVNQDN-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.53, ALogP 5.39, HBA 4, HBD 2, PSA 88.79, QED 0.3
Compound (SMILES): CCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: SIGWMSCFQLHWRK-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.55, ALogP 5.78, HBA 4, HBD 2, PSA 88.79, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: GKLFRECPDGZABT-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
InChIKey: VZYAKRIXVNKANK-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.61, ALogP 6.56, HBA 4, HBD 2, PSA 88.79, QED 0.2
Compound (SMILES): CCCCCCCCCCCCc1cccc(C(=O)NC2(C(=N)N)CC2)c1.Cl
InChIKey: JBFINKUPUQRVFS-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.57, ALogP 5.35, HBA 2, HBD 3, PSA 78.97, QED 0.23
Compound (SMILES): CCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1.Cl
InChIKey: VWQVJBJZBOWAKW-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 368.53, ALogP 5.39, HBA 4, HBD 2, PSA 88.79, QED 0.3
Compound (SMILES): CCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1.Cl
InChIKey: SQGLFCMAZMOELA-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.55, ALogP 5.78, HBA 4, HBD 2, PSA 88.79, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1.Cl
InChIKey: FBBLUFVFRLPKLA-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1.Cl
InChIKey: QIROFCNUDYGICC-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 410.61, ALogP 6.56, HBA 4, HBD 2, PSA 88.79, QED 0.2
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2nc(C3(C(=N)N)CC3)no2)cc1.Cl
InChIKey: CIOCICQCGJPRBD-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2nc(C3(C(=N)N)CC3)no2)c1.Cl
InChIKey: AFBCMGWFZWRGGF-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2nnc(C3(C(=N)N)CC3)o2)cc1.Cl
InChIKey: HWQNKTUXEOKFEJ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2nnc(C3(C(=N)N)CC3)o2)c1.Cl
InChIKey: GHGVVFKPKOLVOI-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected in Sf9 cells using D-erythro-sphingosine as substrate and [gamma-32P]ATP by scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1cc(CN3CCN(C)CC3)ccc1N2
InChIKey: INKZQGYAHPSKHM-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at N-terminal HA-tagged GPR4 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response element-driven transcriptional activity at pH 7.2 incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.69, ALogP 5.25, HBA 6, HBD 1, PSA 49.22, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2
InChIKey: ACMKSKQXSHCIPR-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at N-terminal HA-tagged GPR4 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response element-driven transcriptional activity at pH 7.2 incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.51, ALogP 5.5, HBA 4, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1cc(CN3CCCCC3)ccc1N2
InChIKey: YFBWGDXTUXTMEM-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at N-terminal HA-tagged GPR4 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response element-driven transcriptional activity at pH 7.2 incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 479.67, ALogP 6.49, HBA 5, HBD 1, PSA 45.98, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)N2CCNCC2CCc2cccnc2)cc1
InChIKey: CQMLNPGUJQRBHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 340.43, ALogP 2.53, HBA 4, HBD 2, PSA 66.49, QED 0.88
Compound (SMILES): COc1ccc(OC(=O)N2CCNCC2CCc2cccnc2)cc1
InChIKey: RFEWDVWYHNNHIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.41, ALogP 2.5, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): Cl.c1ccc(CCC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: CSFPSNKQFNTQQC-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.45, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccccc1CCN1CCC(CCc2ccccc2)CC1.Cl
InChIKey: UXVNZNMGKOEYFF-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1OC.Cl
InChIKey: RFCUFBZUYTYMQN-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1.Cl
InChIKey: UUPASQILHAXQJO-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1.Cl
InChIKey: NYCRIDUOAMNNCI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cl.Clc1ccccc1CCN1CCC(CCc2ccccc2)CC1
InChIKey: RMNZNCINFAGQOI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 327.9, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cl.Fc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1
InChIKey: LEOTZWBOOISILI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 311.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccccc1CCC1CCN(CCc2ccccc2OC)CC1.Cl
InChIKey: LTHATVGRRDDMBS-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccccc1CCC1CCN(CCc2ccccc2)CC1.Cl
InChIKey: ZYTGEYJSDOTWQB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1cccc(CCN2CCC(CCc3ccccc3OC)CC2)c1.Cl
InChIKey: KGTGWNBDAFHPMB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCN2CCC(CCc3ccccc3OC)CC2)cc1.Cl
InChIKey: XPAHDRBUCSZNDU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccccc1CCC1CCN(CCc2ccccc2Cl)CC1.Cl
InChIKey: LCVCAMHRVAYVLG-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.93, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1.Cl
InChIKey: APPPCWRGEOWXIK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.47, ALogP 4.72, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1cccc(CCC2CCN(CCc3ccccc3)CC2)c1.Cl
InChIKey: CFHBGCMAUWPKMU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1cccc(CCC2CCN(CCc3ccccc3OC)CC2)c1.Cl
InChIKey: MPMFPRDECUOKDJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1cccc(CCC2CCN(CCc3cccc(OC)c3)CC2)c1.Cl
InChIKey: MYKPRHFVGPRZGH-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain vesicles homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCN2CCC(CCc3cccc(OC)c3)CC2)cc1.Cl
InChIKey: KMAKSVYPOIYCTQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1cccc(CCC2CCN(CCc3ccccc3Cl)CC2)c1.Cl
InChIKey: ZKJNSVMMXPPMHQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.93, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COc1cccc(CCC2CCN(CCc3ccc(F)cc3)CC2)c1.Cl
InChIKey: DLCOTTJSGBFYAT-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.47, ALogP 4.72, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccccc3)CC2)cc1.Cl
InChIKey: LIDHBWSVGVEQDJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.48, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CCC2CCN(CCc3ccccc3OC)CC2)cc1.Cl
InChIKey: SMOJFNUYYLEYGK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): COc1ccc(CCC2CCN(CCc3cccc(OC)c3)CC2)cc1.Cl
InChIKey: KXFRYZRPQKODRC-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striata vesicles homogenate after 8 mins by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 353.51, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1
InChIKey: YQHUXSFPUWHNEN-HAHDFKILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.89, ALogP 6.27, HBA 4, HBD 1, PSA 83.11, QED 0.34
Compound (SMILES): CC(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)O)o3)C2=O)cc1
InChIKey: SVQAGVLZHTXJJV-ONUIUJJFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 510.98, ALogP 7.26, HBA 4, HBD 1, PSA 83.11, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4cc(Cl)ccc4C(=O)O)o3)C2=O)cc1
InChIKey: FCOYPXSNXIJBGX-ITYLOYPMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 525, ALogP 7.43, HBA 4, HBD 1, PSA 83.11, QED 0.28
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3)o2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: QPKMQJHQRSKMGY-NKFKGCMQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 5.78, HBA 3, HBD 0, PSA 45.81, QED 0.41
Compound (SMILES): O=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)c1
InChIKey: SQOXEZFEMGRSIQ-QJOMJCCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 434.45, ALogP 5.48, HBA 4, HBD 1, PSA 83.11, QED 0.42
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1
InChIKey: UQWUDRZSFFOCJP-UYRXBGFRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.38, ALogP 4.45, HBA 4, HBD 1, PSA 83.11, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1
InChIKey: FPDHFAJPJUEJDC-QJOMJCCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 434.45, ALogP 5.48, HBA 4, HBD 1, PSA 83.11, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1
InChIKey: XKQCHIXXQNMHLJ-KQWNVCNZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3CL-PRO expressed in Escherichia coli JM109 cells using Dabcyl-KTSAVLQSGFRKME-Edans as fluorogenic substrate by fluorometric assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 452.44, ALogP 5.62, HBA 4, HBD 1, PSA 83.11, QED 0.4
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3O)cc2c(OC)c1CC=C(C)C
InChIKey: DKVBYQAVNNRVNN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.4, ALogP 5.04, HBA 5, HBD 2, PSA 72.06, QED 0.63
Compound (SMILES): CC(C)=CCc1c(O)ccc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)c1O
InChIKey: VHWHNZUORPFYQI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): CO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1)c1cccc(OC(F)(F)F)c1
InChIKey: MIVIOHXOLBNSSV-IUODEOHRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of 6His-tagged GLS1 (63-669 residues) (unknown origin) expressed in Escherichia coli using glutamine as substrate after 15 mins by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 43.36 nM (pChEMBL 7.360000133514404)
Descriptors: MW 496.48, ALogP 2.64, HBA 11, HBD 2, PSA 127.28, QED 0.48
Compound (SMILES): COc1cc([C@@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cncnn4)C3)s2)ccc1F
InChIKey: KRSPFSSFLXKAOW-MLGOLLRUSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of 6His-tagged GLS1 (63-669 residues) (unknown origin) expressed in Escherichia coli using glutamine as substrate after 15 mins by Glutamate Oxidase/ AmplexRed coupled assay
Measurement: IC50 = 70.69 nM (pChEMBL 7.150000095367432)
Descriptors: MW 460.5, ALogP 1.89, HBA 11, HBD 2, PSA 127.28, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: HSBIXXNGKLUEIP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.38, ALogP 2.88, HBA 7, HBD 3, PSA 107.14, QED 0.65
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCN(C)CC1
InChIKey: ULCMFUMANIGNAN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 445.53, ALogP 2.63, HBA 9, HBD 3, PSA 113.62, QED 0.53
Compound (SMILES): CCN(CC)CCN(C)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
InChIKey: UMMQYDQXWKAWKX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.6, ALogP 3.66, HBA 9, HBD 3, PSA 113.62, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CCOCC1
InChIKey: FVMQBEJOYRRUOF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 489.58, ALogP 2.65, HBA 10, HBD 3, PSA 122.85, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CC(F)(F)C1
InChIKey: IHVQLZGQPCNROR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.54, ALogP 3.26, HBA 9, HBD 3, PSA 113.62, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1NCCCO
InChIKey: BBZHEGVFCHCMDY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 420.48, ALogP 2.67, HBA 9, HBD 5, PSA 139.4, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCCN(C)C
InChIKey: CFEUTQZAQQUKNE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.57, ALogP 3.27, HBA 9, HBD 3, PSA 113.62, QED 0.42
Compound (SMILES): CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
InChIKey: YKCZPJDTUBPIML-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 433.52, ALogP 2.66, HBA 9, HBD 4, PSA 136.4, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@H](N(C)C)C1
InChIKey: PAKOVKWPBKKYGI-IBGZPJMESA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.56, ALogP 3.02, HBA 9, HBD 3, PSA 113.62, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@@H](N(C)C)C1
InChIKey: CVNCHPZYIUWBTP-HXUWFJFHSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.59, ALogP 3.41, HBA 9, HBD 3, PSA 113.62, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@H](N)C1
InChIKey: RSWXZPSJDXQRBT-HNNXBMFYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 431.5, ALogP 2.41, HBA 9, HBD 4, PSA 136.4, QED 0.47