lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC#N
InChIKey: YXVFWKGVALYAGR-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.3, ALogP 1.03, HBA 4, HBD 1, PSA 82.43, QED 0.74
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: KYSYABZOHYNMCH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 315.37, ALogP 2.26, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): N#CCNC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1
InChIKey: HYUNIFOAKFJSFI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 313.4, ALogP 2.08, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2cccc(Br)c2)CCCCC1
InChIKey: CYZWWELYRDUUFA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.24, ALogP 2.52, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: DBZCTQQEPKPNTO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 361.45, ALogP 3.43, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: WWKKPLWKYQGHBF-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 286.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.4, ALogP 1.66, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21
InChIKey: FATMLWUGEBQNST-ZDUSSCGKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.43, ALogP 1.69, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: BSDZXTVQJICEPK-NRFANRHFSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.59, ALogP 3.57, HBA 7, HBD 0, PSA 110.29, QED 0.25
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: IEGXKLYPPWABDL-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.62, ALogP 3.98, HBA 6, HBD 0, PSA 83.99, QED 0.34
Compound (SMILES): c1cc(N2CCNCC2)c2cc[nH]c2c1
InChIKey: YZKSXUIOKWQABW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from recombinant muscarinic M3 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.27, ALogP 1.58, HBA 2, HBD 2, PSA 31.06, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: QCKJEQIYOITZDI-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UCWFALWQWRFWCH-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 303.36, ALogP 2.11, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(NC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: USDKSBHPFQRCGR-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibitory activity against human SIRT2
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2csc(-c3ccncc3)n2)CCCCC1
InChIKey: OPHPJJNODSFTJR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.45, ALogP 2.28, HBA 6, HBD 2, PSA 107.77, QED 0.79
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N)cc2)CCCCC1
InChIKey: GCABKUPEEBXDGG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.36, ALogP 1.34, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: DLEAZHSZUBHYLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 158.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.48, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MSJFYYXGZZIVOJ-SFHVURJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YDTJDBMJRVDMKU-SFHVURJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: FNURIBXCMKMVRL-SFHVURJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2F)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: GCQVILHNVZSRTL-SFHVURJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: LPQXQLRRATZAID-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 492.55, ALogP 3.27, HBA 6, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): CCCCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: HISKJZZJMYSEGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 329.53, ALogP 5.57, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: VPHWCVUMWQOWOK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 405.51, ALogP 6.67, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): COc1ccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)cc1
InChIKey: VFBXMTYMQDPWHB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): COC(=O)C12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: IZAFVIFMEVBOTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 317.43, ALogP 3.16, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: JDHIDTYIXYVCAE-JSGCOSHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)C(F)(F)F
InChIKey: OVMCXXCFMXEVLU-YUZLPWPTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.33, ALogP 2.51, HBA 4, HBD 2, PSA 91.22, QED 0.73
Compound (SMILES): CC(NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: IJMMXTFONLLCMY-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibitory activity against human SIRT2
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-OVKKOYPGSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibitory activity against human SIRT2
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(C)c1
InChIKey: OYHGPJOLAUFAHT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BZGWOAPYSQGIIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.53, ALogP 3.48, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): C[C@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-CICSQNLLSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibitory activity against human SIRT2
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COc1ccccc1COc1ccccc1OCCNCCOc1c(OC)cccc1OC
InChIKey: KBOJVHFVCIFMSG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): COc1cccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)c1
InChIKey: UKNCZUARTFPATM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1C
InChIKey: BGFYEOBLDYCILL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: FRKIPPLTMSQJLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: ZJPAUGHACIPCFI-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.65, ALogP 4.37, HBA 6, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIKey: VLRVNSBIFSUWHS-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 387.44, ALogP 3.32, HBA 4, HBD 2, PSA 91.22, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: JRPNHUJRYWPJMH-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.53, ALogP 3.26, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): CC(O)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: RHXHQAUPZQRDAQ-KFJBMODSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 291.31, ALogP 0.3, HBA 5, HBD 3, PSA 111.45, QED 0.65
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: XLRLZPOBHPIDFX-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]S-glutamate from rat GluR5 S1S2 ligand binding core expressed in Escherichia coli (DE3)
Measurement: Kd = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): CCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IMGQZBSGZRAKSV-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 203.24, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KPRDXJJAACANAI-WDSKDSINSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 189.21, ALogP 0.15, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC(C)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: RRUCUUPGLZWNQN-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 203.24, ALogP 0.54, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: ORFCLRGEMAZVIP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: ZWJVFWQBNXKWES-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): Clc1ccc(-c2noc(C34CCC(c5nnc6n5CCCCCC6)(CC3)CC4)n2)cc1
InChIKey: YWNBNSZDPNFYMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.98, ALogP 5.64, HBA 6, HBD 0, PSA 69.63, QED 0.53
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIKey: CNWDQZBURPNJRN-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 271.23, ALogP -2.1, HBA 7, HBD 3, PSA 144.62, QED 0.54
Compound (SMILES): CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: JPMICTZIAZZHCD-UHNVWZDZSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 175.18, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1noc(C23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)n1
InChIKey: KICDTKNTZWAWJS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 341.46, ALogP 3.63, HBA 6, HBD 0, PSA 69.63, QED 0.83
Compound (SMILES): C1CCCn2c(nnc2C23CCC(c4nc(CC5CC5)no4)(CC2)CC3)CC1
InChIKey: BXRXOYXFCQSGFT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibitory activity against mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 381.52, ALogP 4.27, HBA 6, HBD 0, PSA 69.63, QED 0.79
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(C)cc1
InChIKey: HSFCJJXHMJXZAX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: XJDCBRPORGPJTQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): CCOc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-UCFFOFKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): C#Cc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: VMITUNZSHSJLHI-KKFHFHRHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): CCOc1cc(O[C@@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-VTBWFHPJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): C#Cc1cc(O[C@@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: VMITUNZSHSJLHI-DUSLRRAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): C=Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: HHOFEOWBKYQOPC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 395.46, ALogP 3.41, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): C#Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZWQVDURIYFGIDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.44, ALogP 2.75, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): CCOc1cc(OCC)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UXQFXLBBPPHNHB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 357.41, ALogP 3.01, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): CCOc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: CVVVPWCOCJSPHV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.47, ALogP 3.16, HBA 6, HBD 4, PSA 126.89, QED 0.37
Compound (SMILES): CCOc1cc(O[C@H]2CC[C@H](O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: DEGRHQBKZOASMX-MKAMJTKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 427.5, ALogP 3.29, HBA 6, HBD 5, PSA 137.89, QED 0.31
Compound (SMILES): CCc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: MYPLUXKPUNFOLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 397.48, ALogP 3.33, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): CCOc1cc(O[C@H]2CCOC2)cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-QFBILLFUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): CCOc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: MYXDQJCUFNEXCT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.58, ALogP 2.41, HBA 7, HBD 4, PSA 155.04, QED 0.29
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: OVMVSMLTWVJHCN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.52, ALogP 3.08, HBA 6, HBD 4, PSA 120.9, QED 0.36
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: MPSHNCDBMKEJJX-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.49, ALogP 4.56, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): Cc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1
InChIKey: IJGHHSIAVWWRGI-UXHLAJHPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.68, ALogP 7.72, HBA 4, HBD 0, PSA 59.92, QED 0.22
Compound (SMILES): CC(C)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SBLWSMSFRMKPMN-SFYZADRCSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 217.26, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: ATCFYQUZTYQTJN-ZJUUUORDSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 237.25, ALogP 0.73, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-STQMWFEESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1
InChIKey: MMBMCZFUAWRURS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.48, ALogP 4.19, HBA 5, HBD 4, PSA 117.66, QED 0.29
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: JGCWMKASUYCMGE-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.49, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(-c2cccs2)cc1
InChIKey: OLTXDAOJPSBTJD-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 431.39, ALogP 5.73, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(F)c(F)c2)C1)c1ccc(-c2cccs2)cc1
InChIKey: VOFRSVXXPJCSAK-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.48, ALogP 4.7, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CCOc1cc(-c2ccccc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: HCKRPPGEUVWKLE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 4, PSA 108.43, QED 0.34
Compound (SMILES): CCOc1cc(-c2cccnc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: BIORCEZFBREAOO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.44, ALogP 3.67, HBA 5, HBD 4, PSA 121.32, QED 0.34
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: QJWWTNKROISUSJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.87, ALogP 4.02, HBA 5, HBD 2, PSA 62.41, QED 0.71
Compound (SMILES): CC(c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3ncc(C(C)(C)O)s3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: VSUBBIZTQLTMFR-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 632.83, ALogP 6.68, HBA 8, HBD 1, PSA 114.29, QED 0.19
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: IBJYNRZEQITOHY-VIHJOENHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 841.35, ALogP 5.73, HBA 11, HBD 4, PSA 153.29, QED 0.12
Compound (SMILES): COc1cccc(CN2CC[C@H](NC(=O)c3ccc(-c4cccs4)cc3)C2)c1
InChIKey: CIYMLKKXWWZEQT-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.52, ALogP 4.43, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccccn2)n1
InChIKey: NRTPACQHCGILGF-MFKUBSTISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.53, ALogP 6.7, HBA 5, HBD 0, PSA 64.7, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(Cl)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: RYARMHWUXSXRLV-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.94, ALogP 5.07, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1
InChIKey: WOQMDRAFIAHCIG-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 510.68, ALogP 7.47, HBA 5, HBD 0, PSA 59.92, QED 0.22
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: MFVDHDWORIHHOB-RDRPBHBLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 590.77, ALogP 5.65, HBA 6, HBD 1, PSA 110.27, QED 0.21
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: JCWCKXNSHPKKEK-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 512.68, ALogP 6.49, HBA 4, HBD 1, PSA 76.13, QED 0.23
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DTJGUSJXWUZZHK-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 537.69, ALogP 6.17, HBA 5, HBD 1, PSA 99.92, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1)c1ccccc1
InChIKey: LZXLYACBALMEJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.55, ALogP 5.69, HBA 4, HBD 1, PSA 71.95, QED 0.36
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Sc2ccccc2)cc1
InChIKey: HIASHEATKNRFJC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.61, ALogP 5.14, HBA 8, HBD 2, PSA 86.1, QED 0.36
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: AWAXPOLEGZALIG-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.5, ALogP 5.44, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NMEUKWOOQOHUNA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 404.84, ALogP 5.04, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): Cc1ccc(CN2CC[C@H](NC(=O)c3cccc(-c4cccs4)c3)C2)cc1
InChIKey: UPEHPUZOPHDONV-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.52, ALogP 4.73, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC(C)NC(=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DTJGUSJXWUZZHK-RHANQZHGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 537.69, ALogP 6.17, HBA 5, HBD 1, PSA 99.92, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2cccc(C(Cc3ccncc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIKey: WKUVVAFTNFZIQC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.02, ALogP 8.45, HBA 2, HBD 0, PSA 25.78, QED 0.25
Compound (SMILES): CC(C)c1cc(-c2cccc(C(Cc3cc[n+]([O-])cc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIKey: YPVISLYCIGDNCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 479.02, ALogP 7.69, HBA 2, HBD 0, PSA 39.83, QED 0.19
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Oc2ccccc2)cc1
InChIKey: YUYWSKXPXLUJNA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 466.55, ALogP 4.78, HBA 8, HBD 2, PSA 95.33, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2cccc(CC(c3ccncc3)C(C)(C)O)c2)c2ncccc2c1
InChIKey: AGNPWVFAZVESPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 410.56, ALogP 6.52, HBA 3, HBD 1, PSA 46.01, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1
InChIKey: ZJXFGGIJHFLWBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 326.4, ALogP 4.9, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(/c3ccc(C(C)(C)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: QHEUBKNOJMYNLT-HWIUFGAZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.75, ALogP 8.25, HBA 4, HBD 1, PSA 67.26, QED 0.2
Compound (SMILES): Cc1noc(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-QRQIAZFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: BQEBFXOTHOXEOX-LQKURTRISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.63, ALogP 6.71, HBA 6, HBD 0, PSA 85.95, QED 0.24
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: SRUGDVLQDNLYGA-CVKSISIWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 471.58, ALogP 6.05, HBA 4, HBD 1, PSA 84.33, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CCC1OCCc2c1sc(C(N)=O)c2Cl
InChIKey: CAALEIZWPZRHJM-RBFZIWAESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition constant against dopamine receptor D2
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 488.03, ALogP 5.01, HBA 5, HBD 1, PSA 58.8, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JKJRNMWCKRTZJU-KRCBVYEFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition against cathepsin D
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 675.89, ALogP 3.6, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: VKTAENBLRPMXKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by high throughput screening
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.95, ALogP 5.11, HBA 4, HBD 4, PSA 81.84, QED 0.34
Compound (SMILES): CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (1 to 312 residues) (unknown origin) preincubated for 15 mins followed by addition of [gamma32P] ATP and measured after 30 mins by SDS-PAGE based autoradiography
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-SNVBAGLBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12
InChIKey: IXYYGDKANFIKTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.28, ALogP 1.75, HBA 4, HBD 2, PSA 74.93, QED 0.82
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: HVOYRIYIBILDHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 260.38, ALogP 3.25, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(OP(=O)(O)O)cccc21
InChIKey: NVAOXOUHEUIPDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.36, ALogP 3.02, HBA 4, HBD 2, PSA 74.93, QED 0.72
Compound (SMILES): CN(C)CCc1c[nH]c2cc(O)ccc12
InChIKey: WUQMRWPLIMXBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): Cc1[nH]c2cccc(O)c2c1CCN(C)C
InChIKey: HXNGZUVNHQYMKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 218.3, ALogP 2.29, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: BQYPKXDCTROOHB-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 20 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.04, ALogP 3.75, HBA 6, HBD 1, PSA 114.45, QED 0.5