lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Nc1ncc(C#N)c(-c2ccccc2)n1
InChIKey: JKIOSCGEMCNNHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 3.77, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): O=C1CSC(c2ccc(F)c(Br)c2)N1CCc1ccccn1
InChIKey: QZJNYAQDQYKPER-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.27, ALogP 3.8, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)C3
InChIKey: WFJRRXIAEUUFPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.41, ALogP 3.52, HBA 4, HBD 2, PSA 59.19, QED 0.44
Compound (SMILES): O=C1CSC(c2cccc(C(F)(F)F)c2)N1CCc1ccccn1
InChIKey: HWOBPIKCLUVNFH-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.38, ALogP 3.92, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(CO)(CO)C3
InChIKey: DBYROLWMWGUFKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 411.46, ALogP 3.13, HBA 5, HBD 3, PSA 79.42, QED 0.42
Compound (SMILES): CC(C)CNC(=O)C1SC(c2ccc(F)c(Br)c2)N(CCc2ccccn2)C1=O
InChIKey: GICHLNQZBLBXIN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 480.4, ALogP 3.94, HBA 4, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(=C(CO)CO)C3
InChIKey: PIIORMMYNVBQNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.47, ALogP 3.44, HBA 5, HBD 3, PSA 79.42, QED 0.38
Compound (SMILES): CC(C)CNC(=O)C1SC(c2cccc(C(F)(F)F)c2)N(CCc2ccccn2)C1=O
InChIKey: DDDWAAYRNIUNPE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.51, ALogP 4.06, HBA 4, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): C=C1Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4
InChIKey: UUQLTULJGJNBID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.42, ALogP 4.72, HBA 3, HBD 1, PSA 38.96, QED 0.4
Compound (SMILES): O=C1CS(=O)(=O)C(c2ccc(F)c(Br)c2)N1CCc1ccccn1
InChIKey: LZDOLKAKSWKCJL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 413.27, ALogP 2.48, HBA 4, HBD 0, PSA 67.34, QED 0.77
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)(CO)C3
InChIKey: VOOBOSCJBDQVBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.43, ALogP 2.88, HBA 5, HBD 3, PSA 79.42, QED 0.41
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(CO)C3
InChIKey: ZPSSSRXXEFOJTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 381.44, ALogP 3.77, HBA 4, HBD 2, PSA 59.19, QED 0.46
Compound (SMILES): O=C1C[S+]([O-])C(c2ccc(F)c(Br)c2)N1CCc1ccccn1
InChIKey: DTMOOCOMIBGRNN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 397.27, ALogP 2.82, HBA 3, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2cc(CO)ccc2n1CC(CO)C3
InChIKey: YBOHKHOOGLAEEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.46, ALogP 3.26, HBA 5, HBD 3, PSA 79.42, QED 0.42
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC(CO)C5)C(=O)NC3
InChIKey: GMBNHFLNVFGDOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.54, ALogP 4.69, HBA 5, HBD 2, PSA 68.42, QED 0.41
Compound (SMILES): CN(C)Cc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC(CO)C5)C(=O)NC3
InChIKey: LNKBUEXIEXKLAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.53, ALogP 3.83, HBA 5, HBD 2, PSA 62.43, QED 0.45
Compound (SMILES): CC(C)CN1C(=O)CSC1c1cnccc1-c1ccc(Br)cc1
InChIKey: RVHDQCOFRZYBFK-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.33, ALogP 4.74, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C1NCc2c1c1c3cc(Br)ccc3n3c1c1c2c2ccccc2n1CC(CO)C3
InChIKey: YBEODDCUCSWRHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 460.33, ALogP 4.53, HBA 4, HBD 2, PSA 59.19, QED 0.39
Compound (SMILES): CCC(C)N1C(=O)CSC1c1cnccc1-c1ccc(Br)cc1
InChIKey: GBHZHCQFJBOUSB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.33, ALogP 4.88, HBA 3, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): O=Cc1ccc2c(c1)c1c3c(c4c5cc(Br)ccc5n5c4c1n2CC(CO)C5)C(=O)NC3
InChIKey: AXLOGRDFIXPWFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.34, ALogP 4.34, HBA 5, HBD 2, PSA 76.26, QED 0.36
Compound (SMILES): O=C1CSC(c2cnccc2-c2ccc(Br)cc2)N1C1CC1
InChIKey: RYKMVCQKRUDEGD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.29, ALogP 4.25, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(Br)ccc5n5c4c1n2CC(CO)C5)C(=O)NC3
InChIKey: ZMGWQVOSGNDWNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 532.44, ALogP 5.46, HBA 5, HBD 2, PSA 68.42, QED 0.32
Compound (SMILES): O=C1CSC(c2cnccc2-c2ccc(Br)cc2)N1C1CCCC1
InChIKey: ODHRXJMXKREBJO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.35, ALogP 5.03, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C1NCc2c1c1c3cc(Br)ccc3n3c1c1c2c2cc(CN4CCOCC4)ccc2n1CC(CO)C3
InChIKey: OWDLMJGOBWCKME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 559.46, ALogP 4.36, HBA 6, HBD 2, PSA 71.66, QED 0.34
Compound (SMILES): O=C1CSC(c2cnccc2-c2ccc(Br)cc2)N1C1CCCCC1
InChIKey: IMUCSPIWXNWALG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 417.37, ALogP 5.42, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): O=C1NCc2c1c1c3cc(CO)ccc3n3c1c1c2c2cc(CO)ccc2n1CC(CO)C3
InChIKey: IJTRBCMMSIRTDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.49, ALogP 2.75, HBA 6, HBD 4, PSA 99.65, QED 0.35
Compound (SMILES): CC(C)CN1C(=O)CSC1c1cnccc1-c1ccccc1
InChIKey: VNFZEBWJWUBNFA-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.44, ALogP 3.98, HBA 3, HBD 0, PSA 33.2, QED 0.86
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(COC(C)C)ccc5n5c4c1n2CC(CO)C5)C(=O)NC3
InChIKey: RUKLNRDHXJTBOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 525.65, ALogP 5.62, HBA 6, HBD 2, PSA 77.65, QED 0.29
Compound (SMILES): CC(C)CN1C(=O)CSC1c1cnccc1-c1ccc(Cl)cc1
InChIKey: QHQBPPMOVXSVKZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.88, ALogP 4.63, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C1NCc2c1c1c3cc(CN4CCOCC4)ccc3n3c1c1c2c2cc(CN4CCOCC4)ccc2n1CC(CO)C3
InChIKey: RVKDLVRXEBRJLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.7, ALogP 3.43, HBA 8, HBD 2, PSA 84.13, QED 0.33
Compound (SMILES): O=C1NCc2c1c1c3cc(/C=C/c4ccccn4)ccc3n3c1c1c2c2ccccc2n1CC(CO)C3
InChIKey: BIJLGWWDWJZUPE-CSKARUKUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 484.56, ALogP 5.33, HBA 5, HBD 2, PSA 72.08, QED 0.36
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2C#N)cc1
InChIKey: AYGVPBTZFHDDQC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.46, ALogP 3.49, HBA 6, HBD 3, PSA 107.85, QED 0.61
Compound (SMILES): CC(C)CN1C(=O)CSC1c1cnccc1-c1ccc(F)cc1
InChIKey: NCFCQIGEUMBKGQ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.43, ALogP 4.12, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): Cc1ncsc1/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC(CO)C5)CNC3=O
InChIKey: QZXHSAFIECJCJR-VQHVLOKHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 504.62, ALogP 5.7, HBA 6, HBD 2, PSA 72.08, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccncc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: HVCMFCYIEDMYJS-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 326.47, ALogP 4.29, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccc(-c4ccccc4)cc3)cc3nc4ccccc4n3c12
InChIKey: XCVOBDZXSDXTNL-KNTRCKAVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)CCK8 from rat CCK1 after 30 mins by receptor binding assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 571.64, ALogP 7.98, HBA 5, HBD 1, PSA 74.91, QED 0.21
Compound (SMILES): O=C1NCc2c1c1c3cc(/C=C/n4ccnc4)ccc3n3c1c1c2c2ccccc2n1CC(CO)C3
InChIKey: LMWATYNKYSUDRB-VQHVLOKHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.54, ALogP 4.59, HBA 6, HBD 2, PSA 77.01, QED 0.39
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cccs1
InChIKey: ZYNZKCMQRVHDGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.39, ALogP 3.36, HBA 6, HBD 2, PSA 81.83, QED 0.75
Compound (SMILES): O=C1NCc2c1c1c3cc(/C=C/Cn4ccnc4)ccc3n3c1c1c2c2ccccc2n1CC(CO)C3
InChIKey: OFYGMIJOYCZKPM-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.56, ALogP 4.68, HBA 6, HBD 2, PSA 77.01, QED 0.38
Compound (SMILES): CCc1ccc(-c2ccncc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: FIMWQCSECIZRBG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.49, ALogP 4.54, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C1NCc2c1c1c3cc(/C=C/CNC4=NCCN4)ccc3n3c1c1c2c2ccccc2n1CC(CO)C3
InChIKey: BSPVHZJTYJERGD-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.59, ALogP 3.33, HBA 7, HBD 4, PSA 95.61, QED 0.3
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccccc3)cc3nc4ccccc4n3c12
InChIKey: UPGVXSJBBFEMMG-CCEZHUSRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)CCK8 from rat CCK1 after 30 mins by receptor binding assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 495.54, ALogP 6.31, HBA 5, HBD 1, PSA 74.91, QED 0.29
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccc2[nH]ccc2c1
InChIKey: XNHXNJLWTFRLFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.4, ALogP 3.77, HBA 5, HBD 3, PSA 97.62, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC(CO)C5)CNC3=O
InChIKey: DBQWWSHXYCOZKK-SOFGYWHQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.48, ALogP 3.87, HBA 5, HBD 3, PSA 96.49, QED 0.36
Compound (SMILES): C=Cc1ccc(-c2ccncc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: BOWVNNWSZXDPIT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 338.48, ALogP 4.62, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2CC(CO)C5)CNC3=O
InChIKey: OPRAUJGAKIICCS-PKNBQFBNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 535.65, ALogP 3.85, HBA 6, HBD 3, PSA 91.53, QED 0.22
Compound (SMILES): CC(C)CN1C(=O)CSC1c1cnccc1-c1ccc(C(F)(F)F)cc1
InChIKey: QWJIREGVBNKKFR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.44, ALogP 5, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2C#N)cc1
InChIKey: OPSMWVWUFIEJNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 346.39, ALogP 3.3, HBA 6, HBD 2, PSA 91.06, QED 0.71
Compound (SMILES): O=C1NCc2c1c1c3cc(/C=C/Cn4ccnc4)ccc3n3c1c1c2c2cc(CO)ccc2n1CC(CO)C3
InChIKey: FMUKNNVZPSKGJO-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in Sf21 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.59, ALogP 4.17, HBA 7, HBD 3, PSA 97.24, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccc(O)cc3)cc3nc4ccccc4n3c12
InChIKey: HPQBLOVWHIIMFO-FMIVXFBMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)CCK8 from rat CCK1 after 30 mins by receptor binding assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 511.54, ALogP 6.02, HBA 6, HBD 2, PSA 95.14, QED 0.28
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccc(Br)cc1
InChIKey: JXYOUGHKVXLLSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.26, ALogP 4.06, HBA 5, HBD 2, PSA 81.83, QED 0.68
Compound (SMILES): CC(C)CN1C(=O)C[S+]([O-])C1c1cnccc1-c1ccc(Br)cc1
InChIKey: SCEQKECTMMQORQ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.33, ALogP 3.76, HBA 3, HBD 0, PSA 56.26, QED 0.73
Compound (SMILES): CC(C)CN1C(=O)COC1c1cnccc1-c1ccc(Br)cc1
InChIKey: WRURJOPUFKMPRP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.27, ALogP 4.02, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JLROWURZPMPBKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.44, ALogP 1.94, HBA 7, HBD 3, PSA 141.99, QED 0.58
Compound (SMILES): CC(C)CN1C(=O)CSC1c1ccncc1-c1ccc(Br)cc1
InChIKey: AAVFOEZVLSCOIZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.33, ALogP 4.74, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1nc2ccccc2s1
InChIKey: DPZDYVYBTGSQLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 373.44, ALogP 3.9, HBA 7, HBD 2, PSA 94.72, QED 0.55
Compound (SMILES): CC(C)CN1C(=O)CSC1c1ccncc1-c1ccc(Cl)cc1
InChIKey: DTKYESXNFVBQJL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.88, ALogP 4.63, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): CC(C)CN1C(=O)CSC1c1ccncc1-c1ccc(F)cc1
InChIKey: FQUHICGRSBYGNH-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.43, ALogP 4.12, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CC(C)(O)c1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2C#N)cc1
InChIKey: GRRZCKUZPOCEPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.44, ALogP 3.52, HBA 6, HBD 3, PSA 102.06, QED 0.61
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cc2ccccc2[nH]1
InChIKey: UPTXKZNTICNNEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.4, ALogP 3.77, HBA 5, HBD 3, PSA 97.62, QED 0.51
Compound (SMILES): COc1ccc(-c2cnccc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: PZEJSLYZZGUHMD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.46, ALogP 3.99, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): CC(C)(C)c1nc(Nc2ccc(CCO)cc2)ncc1C#N
InChIKey: ILGMWIRUMWFQBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.37, ALogP 2.92, HBA 5, HBD 2, PSA 81.83, QED 0.91
Compound (SMILES): Cc1ccc(-c2cnccc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: VAQRYOMAJSIIGC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 326.47, ALogP 4.29, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): C=Cc1ccc(-c2cnccc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: GRPUZHCGDQUWQT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.48, ALogP 4.62, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN(C)c1ccc(-c2cnccc2C2SCC(=O)N2C2CCCC2)cc1
InChIKey: PDMAYPLGNFUROW-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 367.52, ALogP 4.33, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): O=C1CSC(c2ccncc2-c2ccc(C(F)(F)F)cc2)N1C1CCCC1
InChIKey: CITKUUGIPOJXOT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 392.45, ALogP 5.28, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC(C)CN1C(=O)CSC1c1cccnc1-c1ccc(Br)cc1
InChIKey: DEGFUTRLIMZBDX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.33, ALogP 4.74, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2C#N)cc1
InChIKey: MROGTPNQSHMKIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.57, ALogP 3.83, HBA 7, HBD 2, PSA 100.09, QED 0.57
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3cccc(CCN4CCOCC4)c3)ncc2C#N)cc1
InChIKey: GGRGTDIXAMZKGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.57, ALogP 3.83, HBA 7, HBD 2, PSA 100.09, QED 0.57
Compound (SMILES): CCc1nccn1CCc1ccc(Nc2ncc(C#N)c(-c3ccc(C(C)(C)N)cc3)n2)cc1
InChIKey: MZMVWIRLRMOWQJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 451.58, ALogP 4.95, HBA 7, HBD 2, PSA 105.44, QED 0.39
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc(C#N)c(-c4ccc(C(C)(C)N)cc4)n3)cc2)CC1
InChIKey: LNPGEMWHMALOTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.61, ALogP 3.74, HBA 7, HBD 2, PSA 94.1, QED 0.56
Compound (SMILES): CC(C)CN1C(=O)CSC1c1cccnc1-c1ccc(Cl)cc1
InChIKey: PQYSVJSMZXICGV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.88, ALogP 4.63, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(OCCN4CCOCC4)cc3)ncc2C#N)cc1
InChIKey: XHFCQCVALWJYOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 activity
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 458.57, ALogP 3.66, HBA 8, HBD 2, PSA 109.32, QED 0.53
Compound (SMILES): CC(C)CN1C(=O)CSC1c1cccnc1-c1ccc(F)cc1
InChIKey: RBSNRBGZLKFOQU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 330.43, ALogP 4.12, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): COc1ccc(-c2ncccc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: AUXFWKYPNGFSIJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.46, ALogP 3.99, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Cc1ccc(-c2ncccc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: BXZISPJLLUPEGU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 326.46, ALogP 4.29, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C1CSC(c2cccnc2-c2ccc(C(F)(F)F)cc2)N1C1CCCC1
InChIKey: KVYWLJSIDWIYBI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 392.45, ALogP 5.28, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): C=Cc1ccc(-c2ncccc2C2SCC(=O)N2CC(C)C)cc1
InChIKey: OVNHWCSSIAHIDF-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 338.48, ALogP 4.62, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CC(C)CN1C(=O)CS[C@@H]1c1cnccc1-c1ccc(C(F)(F)F)cc1
InChIKey: QWJIREGVBNKKFR-GOSISDBHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.44, ALogP 5, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccncc2[C@H]2SCC(=O)N2CC(C)C)cc1
InChIKey: HVCMFCYIEDMYJS-LJQANCHMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 326.47, ALogP 4.29, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2=O)cc1OCCN1CCCCC1
InChIKey: ZLODSUVSAVWGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 3.72, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1OCCN1CCCCC1
InChIKey: YYVDDAVCQPNANZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCCCC1
InChIKey: WYNAMUYUMAUFBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCCCC1
InChIKey: RPMSSCHTMOHRNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCCCC1
InChIKey: PJXFMOJRGXCYJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: SFCUBPJDBVYXNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: LLWKDZOJBDXOOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: BHWFOLYNSFBBTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: NNOWVTHMEZYXKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cccc(F)c3C2=O)cc1OCCN1CCCCC1
InChIKey: HAYDFHFRRCRHBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.45, ALogP 3.86, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): COc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: FYGCHEKVHUZRBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.38, ALogP 4.73, HBA 4, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: APEDIPJHWNTQGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.49, ALogP 4.99, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1ccc(N2Cc3cccc(C#N)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: QOLIQXGECDTQSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 405.5, ALogP 3.84, HBA 5, HBD 0, PSA 65.8, QED 0.73
Compound (SMILES): COc1ccc(N2Cc3cccc(OC)c3C2=O)cc1OCCN1CCCCC1
InChIKey: JTRMSTRJUZTMKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.49, ALogP 3.73, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)c3c(Cl)cccc3C2C)cc1OCCN1CCC(C)CC1
InChIKey: MPRNTKMGUHUBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 428.96, ALogP 5.18, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): COc1ccc(N2Cc3c(F)ccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: XRQFPQYRQPBQCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 466.48, ALogP 5.12, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3c(F)c(F)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: MNDDCKGNBGTVKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.91, ALogP 4.9, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: DOLGNZVJVHFJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: AJQRQOPZYZMBLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: KNLMOIKUSVDDQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(Cl)c(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: OETPBSVGYRUJIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 463.41, ALogP 5.58, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(C)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: VBUNLDDXAPTFKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 463.41, ALogP 5.58, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3cc(F)cc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: WGFMMFHWGQNJEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 466.48, ALogP 5.12, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3cc(C)cc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: CWYLHTHVLKCZIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 408.54, ALogP 4.58, HBA 4, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): COc1ccc(N2Cc3cc(C)cc(C)c3C2=N)cc1OCCN1CCC(C)CC1
InChIKey: YVRFLLKKXUHMAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.56, ALogP 4.77, HBA 4, HBD 1, PSA 48.79, QED 0.75
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCC(C)C1
InChIKey: PDPHGOYIBMEXMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCC1C
InChIKey: SEHYKDKJFNZRFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.38, ALogP 5.42, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1[C@H](C)CCC[C@@H]1C
InChIKey: CUWRBQDVHWDJCB-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.41, ALogP 5.8, HBA 4, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: ZSLPFNBEXNZBAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.41, ALogP 5.66, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCCC1
InChIKey: KXTOHQQZXQCPKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.38, ALogP 5.42, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCOCC1
InChIKey: IMWLRARKGKMHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 437.32, ALogP 3.87, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2ccccc12
InChIKey: VYQQTWUZKPWPRL-WOJGMQOQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.3, ALogP 4.02, HBA 3, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)c(F)c2)c2ccccc12
InChIKey: IQSIOBJHBCJWRX-VXLYETTFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 281.29, ALogP 4.16, HBA 3, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2ccsc12
InChIKey: BLPILBAOBRFNLK-CXUHLZMHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 269.32, ALogP 4.08, HBA 4, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2sccc12
InChIKey: UNFQCVGQBRBWHG-CXUHLZMHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 269.32, ALogP 4.08, HBA 4, HBD 2, PSA 52.82, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2ccoc12
InChIKey: CDZGCCGCKSRJLC-CXUHLZMHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 253.26, ALogP 3.61, HBA 4, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c2occc12
InChIKey: UJGSAOAFMWYCAT-CXUHLZMHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 253.26, ALogP 3.61, HBA 4, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): O/N=C/c1cn(-c2ccc(O)cc2)c2ccccc12
InChIKey: PUZSIQXETQCQII-CXUHLZMHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 252.27, ALogP 3.14, HBA 4, HBD 2, PSA 57.75, QED 0.42
Compound (SMILES): Cc1c(/C=N/O)c2ccccc2n1-c1ccc(O)cc1
InChIKey: PQIQARAJQAUHED-LICLKQGHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 266.3, ALogP 3.45, HBA 4, HBD 2, PSA 57.75, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Cc1c(/C=N/O)c2ccccc2n1-c1ccc(O)c(F)c1
InChIKey: GTJKIXUWJLVLLU-GIJQJNRQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 284.29, ALogP 3.59, HBA 4, HBD 2, PSA 57.75, QED 0.43
Compound (SMILES): O/N=C/c1c(Cl)cc(-c2ccc(O)c(F)c2)cc1Cl
InChIKey: SEWHMAAOEMKPKA-UBKPWBPPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human ERbeta by radioligand binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.12, ALogP 4.31, HBA 3, HBD 2, PSA 52.82, QED 0.49
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: KNMAVSXEMFMOGI-WHJHLYOLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 589.66, ALogP 6.92, HBA 4, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NPMZBYQQJWHAEW-YPPWXEPUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 585.63, ALogP 6.48, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: KNMAVSXEMFMOGI-VSGCBGRSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 3384 nM (pChEMBL 5.46999979019165)
Descriptors: MW 589.66, ALogP 6.92, HBA 4, HBD 3, PSA 107.97, QED 0.31