lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CSc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: LEIJUUNMDKBYLE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 289.66, ALogP 1.96, HBA 7, HBD 1, PSA 119.36, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(O)=C1C1C2=C(CC3(CCCC3)CC2=O)Oc2ccccc21
InChIKey: QXDOJOSJHNWWNV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.53, ALogP 6.08, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): O=C1CC2(CCCCC2)CC(O)=C1C1C2=C(CC3(CCCCC3)CC2=O)Oc2ccccc21
InChIKey: UTDBQTUOBMQAHN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO cells coexpressing Gqi5 assessed as inhibition of neuropeptide Y-induced increase in intracellular calcium concentration
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.59, ALogP 6.86, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(c1ccccc1NCc1ccc2c(c1)OCO2)c1n[nH]c2ccccc12
InChIKey: XXBKAXJBXFYQML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.4, ALogP 4.13, HBA 5, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): O=C(c1ccccc1NCc1ccc2[nH]cnc2c1)c1n[nH]c2ccccc12
InChIKey: VTGTUKGXWKZUEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.41, ALogP 4.28, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): Cn1nc(C(=O)c2ccccc2NCc2ccc3ncccc3c2)c2ccccc21
InChIKey: AHBZVSVKTQVIFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 4.96, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): COCCn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21
InChIKey: NXXTWHUWQHEIKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 425.49, ALogP 4.4, HBA 6, HBD 2, PSA 84.83, QED 0.36
Compound (SMILES): Cc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: PJTGGTHTXKATBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: FAOGJKJCGFIFLI-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PFYSAGMLZNMZOH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.39, ALogP 1.62, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): Cn1nc(C(=O)c2ccccc2NCc2ccc3cn[nH]c3c2)c2ccccc21
InChIKey: HYYGSSGOWQCUKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.44, ALogP 4.29, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): O=C(c1ccccc1NCc1ccncc1)c1c[nH]c2ccccc12
InChIKey: KVPGEPFIZBIQJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.39, ALogP 4.41, HBA 3, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C(c1ccccc1NCc1ccc2[nH]ncc2c1)c1c[nH]c2ccccc12
InChIKey: KBOVRIYNPJDICO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.42, ALogP 4.89, HBA 3, HBD 3, PSA 73.57, QED 0.39
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1c[nH]c2ccccc12
InChIKey: SGLZEAMCOVIWDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.42, ALogP 4.89, HBA 3, HBD 3, PSA 73.57, QED 0.39
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccccc12
InChIKey: PQZBCRDHJWKWNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.45, ALogP 5.56, HBA 3, HBD 2, PSA 57.78, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: ZNRYVLKGZXYUQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1
InChIKey: AQBLAUYUTQUGKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: LSCBKQOZIVXZJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 330.37, ALogP 1.59, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: CQJNMJGRRCUCMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 379.42, ALogP 0.23, HBA 7, HBD 2, PSA 151.03, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: IJWQBNAFHFXHGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.33, ALogP 1.72, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C
InChIKey: DUAKQKCVTZFHSD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents at 1 uM by whole-cell patch-clamp method
Measurement: IC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 500.48, ALogP 5.74, HBA 4, HBD 1, PSA 58.22, QED 0.34
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\N2CCCC2C(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: PMRQHWVIBHEUKR-SXECEHSPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 543.57, ALogP 2.01, HBA 10, HBD 2, PSA 156.74, QED 0.39
Compound (SMILES): Clc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: JPSMOGYAVYUWKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.97, ALogP 5.5, HBA 3, HBD 2, PSA 36.95, QED 0.62
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c2c1
InChIKey: BRUBMANVVAQFHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.47, ALogP 5.87, HBA 3, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)c1ccccc1NCc1ccc3ncccc3c1)cn2C
InChIKey: DZQDQEXRRHXGKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 405.5, ALogP 5.88, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): Cc1ccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c2c1
InChIKey: UQIYSAZJCWTSIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.47, ALogP 5.87, HBA 3, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): Cc1cccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c12
InChIKey: HQWKFSLMYILZCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.47, ALogP 5.87, HBA 3, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-MKMNVTDBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: KEZLDSPIRVZOKZ-VGOFMYFVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccccc2)Oc2cc(O)ccc21
InChIKey: KDGIFQNPGMXJCY-RIYZIHGNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 238.24, ALogP 3.01, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: ACGXIFQKQYZLOU-WLRTZDKTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: OSQRJYUHXPRSRK-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 553.04, ALogP 2.97, HBA 10, HBD 0, PSA 113.78, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: QMDPGLMZJJTIKT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 363.38, ALogP 3.31, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): C[C@@H](NCc1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: MSNGIONWKLINQX-SNVBAGLBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.34, ALogP 4.34, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RAQAZKICFNGDBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: QZIWMMWYFFSVIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 488.42, ALogP 6.91, HBA 5, HBD 0, PSA 48.53, QED 0.28
Compound (SMILES): Cn1c(-c2ccc(-c3ccncc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: LXGZRMOAZHRDOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): CCSc1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: FOYQEHAQUNUUQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 494.49, ALogP 8.04, HBA 4, HBD 0, PSA 30.71, QED 0.25
Compound (SMILES): Cc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XQUGABIPVADSEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: HQVKWOAGEPGZAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccn(-c2ccc(Cl)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PBQIIKOVMRFZEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 362.82, ALogP 3.99, HBA 5, HBD 1, PSA 73.8, QED 0.58
Compound (SMILES): Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: HXUZQEYFKAZBPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1cccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)c1
InChIKey: HFBUYDAMOBVPRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3)cc2c1
InChIKey: JUQDUATUBQVGDN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cccc(F)c5)nn34)ccnc2c1
InChIKey: WBVUSUBFBIAVDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.4, ALogP 4.07, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)c(F)c5)nn34)ccnc2c1
InChIKey: OFEDZXBACHVRIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.39, ALogP 4.21, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIKey: VGGVRYBMGLIVTI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.39, ALogP 4.21, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccccc4)CC3)cccc2n1
InChIKey: NELMSVTWQFLKAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.49, ALogP 3.74, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: PMUMPYZJZVTUOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): C#C[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: GFNCCLBUKZBTIA-LOPIXSETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 239.36, ALogP 3.19, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: AHRDEWSZTRJWJB-BTXUNPJVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 259.78, ALogP 3.54, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1.Cl
InChIKey: MNZCWNRZRKZOCQ-PQEADEMYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 315.46, ALogP 4.61, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: WAIMVSIHYKGAQF-GAPKJMMISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.88, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: XFRJSOUJVWXXAT-GAPKJMMISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 380.88, ALogP 4.87, HBA 3, HBD 0, PSA 46.38, QED 0.42
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(C(=O)C(F)(F)F)cs1
InChIKey: BBSBLQQJLHVBBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: OCKQIBUJPOSIOM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 252.21, ALogP 2.67, HBA 4, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(C(=O)C(F)(F)F)o1
InChIKey: NCAOGPVUVXZUCU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 236.14, ALogP 2.2, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: PMRZVQLLYIMFFK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.33, ALogP 3.47, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(-c3ccccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QUFVKZHNAOJTOG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: MRTRRNXAPPQNFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WIHGHYGCPZDKII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 424.33, ALogP 5.44, HBA 5, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WMIKNIOIIKGHNU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cc1ccn(-c2ccc(Cl)c(F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PPISEWGPTNCYKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 380.81, ALogP 4.13, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Cc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1F
InChIKey: UCMYLPJAVAGSBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Cc1cc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)ccc1F
InChIKey: WOKGDWSLHLGJCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: YNVQXAFBFLYMLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.41, ALogP 3.54, HBA 6, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: JZTVWMNQNFKFGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.44, ALogP 3.52, HBA 7, HBD 1, PSA 100.1, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: IMFBGZCBLOPVCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3)cc2c1
InChIKey: OOLBPPCJUQNAAW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Noncompetitive inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production by Lineweaver-Burk plot analysis
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIKey: KLSTVAQJRQHMEW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(C)ccc3oc2=O)c1
InChIKey: BYMDGQZMHMAQIC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: MFUWDBLYKLNULI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: MLHUEVZLHPFKKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.38, ALogP 4.34, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: JASGQPKQLWYLDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): COc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: UYVDBUCXEYXDRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: KITBABOYAHPNCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CC(=O)Nc1ccccc1CN1CCN(CCOc2cccc3nc(C)ccc23)CC1
InChIKey: AFWLIBPUJKVHTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc(N)cc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: FPXGGQHHZZOHQY-GAPKJMMISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.89, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.6
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1cn(CCN3CCCCC3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: ANKBUMUPFQMGBF-SLWGAWGTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 414, ALogP 4.15, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1cn(Cc3ccccc3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: UXQWVKZZHZNXRM-SLWGAWGTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.93, ALogP 4.71, HBA 4, HBD 0, PSA 33.95, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: KWIVOWDCZJOCGU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.33, ALogP 3.43, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: VLHNZHDVXTZZKS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 319.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: FPQZFCVFBLEELM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.31, ALogP 3.7, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: RLNCISDDCDFAHS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 379.36, ALogP 3.71, HBA 5, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
InChIKey: AZTSYZUNKYTXOA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 405.4, ALogP 4.01, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CACAJKPBVJNEFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.36, ALogP 5.75, HBA 5, HBD 0, PSA 48.53, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C)n1
InChIKey: FFXVVCQJRRSTNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 452.39, ALogP 6.06, HBA 5, HBD 0, PSA 48.53, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C2CC2)n1
InChIKey: KFHSELJFIFOKEY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 478.43, ALogP 6.63, HBA 5, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3C(F)(F)F)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: IUBGICNCLXPBGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 492.33, ALogP 6.46, HBA 5, HBD 0, PSA 48.53, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(N3CCOCC3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: BTNNMUUCTVIEEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 413.48, ALogP 3.17, HBA 7, HBD 1, PSA 86.27, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(-n3cccn3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XWAAKVKNHUQQFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.44, ALogP 3.52, HBA 7, HBD 1, PSA 91.62, QED 0.51
Compound (SMILES): Cc1ccn(-c2ccc(-c3ncco3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: IGFSMGCBFTXTJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 395.42, ALogP 3.99, HBA 7, HBD 1, PSA 99.83, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: CKRQXBZZTZEABO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.52, ALogP 3.2, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
InChIKey: OGDFRBNWXDWIQT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.21, ALogP 4.97, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: AOZYTCBDNDDZPR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.64, ALogP 4.77, HBA 3, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: NIYAHNDDVVFHBG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.66, ALogP 5.08, HBA 3, HBD 1, PSA 59.31, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
InChIKey: HCCRRLVJBLDSLL-BBWFWOEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.97, ALogP 0.02, HBA 5, HBD 6, PSA 149.2, QED 0.11
Compound (SMILES): CC(=O)N(C)c1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: RKCZDGJKAISPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 432.57, ALogP 3.72, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: HPEPSFIQGVIHOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.55, ALogP 4.84, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)NO)s1)c1ccccc1
InChIKey: BOZZDVHKSLWIQS-SECBINFHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 290.34, ALogP 2.36, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CSc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: ACOGDAFKFRVNDY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 470.43, ALogP 6.17, HBA 6, HBD 0, PSA 48.53, QED 0.33
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3S(C)(=O)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DZZBSMMXPNPOMM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 502.43, ALogP 4.85, HBA 7, HBD 0, PSA 82.67, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)cc1
InChIKey: KWTGDOCRFJEKDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CTTCBVOJARTTMW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: ZHZAXFCAXCANQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 407.51, ALogP 2.32, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): CCC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: ODXJLJIAAZRHCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 431.58, ALogP 5.23, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: QCPJQUXIKFUXFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 445.61, ALogP 5.47, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CC(=O)N(C)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: MKRKMJIVMFGIAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 431.58, ALogP 4.86, HBA 4, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCN(C(C)=O)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: KRKQYFXRMDVHOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.61, ALogP 5.25, HBA 4, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): O=C(c1ccc(C(=O)N2CCc3ccccc32)s1)C(F)F
InChIKey: WZGNPOPOCGTSMZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.32, ALogP 3.4, HBA 3, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)C(F)(F)F)s1
InChIKey: WIKJTMAEMSPOBF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.34, ALogP 4.13, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccc(COCc2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: MOFRXFLSGOVYKC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 330.33, ALogP 4.22, HBA 4, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c1
InChIKey: MGHNCLCNTFQOTJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: CFGJKAVEAIUNHS-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 420.51, ALogP 2.77, HBA 6, HBD 1, PSA 68.5, QED 0.7
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: RYMGUUFPMNAKMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 5525 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: QTWYMQIZRRTWFB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: ISXTVMLLUKKPCR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 2389 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: ZCFQGAKEQPCWDE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: CBSIZHJYORKATA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72