lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GLTBEVKCDJQDEE-INDMIFKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 360.45, ALogP 2.03, HBA 4, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C(F)=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DTBDFNJXZHXCFW-CYZMBNFOSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 302.35, ALogP 1.1, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: TXXPTEJSSVMAFL-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/WSN/1933 (H1N1) virus neuraminidase N1 using MUNANA substrate by fluorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCCCC2)CC1
InChIKey: VCWGHXLLKIVRCN-IAXKEJLGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.67, ALogP 2.68, HBA 5, HBD 4, PSA 131.98, QED 0.3
Compound (SMILES): CCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: PXKAFPXSNMQDMU-YGOYIFOWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.61, ALogP 3.78, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H]1C2
InChIKey: UWTDAMJOHRHQAS-GYJVXLMBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.51, ALogP 4.4, HBA 4, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cccs3)[C@@H]1C2
InChIKey: OLCCPHIGQVHWDI-UDOWMFRQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 375.53, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccco1
InChIKey: XHXFSCFVKOCKSR-XFXZXTDPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.23, ALogP 2.62, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@@H](Cc2ccccc2)NCC(=O)O)CC1
InChIKey: GHWRBBJQCGYAEU-VGAJERRHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.59, ALogP 1.42, HBA 5, HBD 4, PSA 131.98, QED 0.31
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)CC[C@@H]12
InChIKey: SKNVIAFTENCNGB-BPNCWPANSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 244.29, ALogP 2.34, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): CN1CCCN(CCn2ccc3ccc([N+](=O)[O-])cc32)CC1
InChIKey: QXEFBFBQNHPYFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 302.38, ALogP 2.19, HBA 5, HBD 0, PSA 54.55, QED 0.64
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)NS(C)(=O)=O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: FGPRKHOMUZQFPT-VGWCBABISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.64, ALogP 3.72, HBA 5, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cncs3)[C@@H]1C2
InChIKey: QBAINONICITHFN-KENZUBBVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.52, ALogP 4.12, HBA 4, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCC2)CC1
InChIKey: LCHMMJLUMQIARI-IJHRGXPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.61, ALogP 1.9, HBA 5, HBD 4, PSA 131.98, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)COC(C)C)CC3)sc1CCO2
InChIKey: YCHJJXIZNGGVAX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.59, ALogP 4.13, HBA 6, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cccnc3)[C@@H]1C2
InChIKey: MKNRAYXGGSFILX-IQEPJAIFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 370.49, ALogP 4.06, HBA 3, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): O=C([C@@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: PMPWIEOOBVPIPM-SFHVURJKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.53, ALogP 3.71, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): Clc1ccc2ccn(CCN3CCCN4CCCCC4C3)c2c1
InChIKey: VUPZTBCFGWVULV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 331.89, ALogP 3.85, HBA 3, HBD 0, PSA 11.41, QED 0.85
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: XCNFYNJSRLQPPE-MGUFQOSJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.81, ALogP 4.62, HBA 5, HBD 4, PSA 124.6, QED 0.23
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HGEIBRBGAMAAFF-PFWSVGDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 587.8, ALogP 4.84, HBA 6, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CCOC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LBXANVYMJLUYIO-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 589.77, ALogP 4.03, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): COCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: BFUXHQZRBIKVED-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.52, ALogP 3.57, HBA 6, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): COCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: JDRSYVKJPIDTTG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.5, ALogP 3.18, HBA 6, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CC(CCC(O)(c1ccccc1)c1ccccc1)(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1
InChIKey: UFNFPRCIIMCYDD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cell
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 646.92, ALogP 8.87, HBA 5, HBD 3, PSA 67.17, QED 0.15
Compound (SMILES): CC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1
InChIKey: UEIMMISDNLYGEC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cell
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 673.99, ALogP 9.64, HBA 5, HBD 2, PSA 50.18, QED 0.14
Compound (SMILES): O=C(NCC(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1)C(c1ccccc1)c1ccccc1
InChIKey: YACSDTJCAFRQSE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cell
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 645.89, ALogP 7.93, HBA 5, HBD 3, PSA 76.04, QED 0.15
Compound (SMILES): CN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: LWPWODBKDAPVFD-FPOVZHCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.64, ALogP 2.24, HBA 5, HBD 3, PSA 123.19, QED 0.35
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)C3CCCCC3)[C@@H]1C2
InChIKey: JPDDPXZMEZDCKH-OQLPAHJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.55, ALogP 4.93, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: JPGVNBPJSYNZSP-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.34, ALogP -0.66, HBA 4, HBD 4, PSA 140.03, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1[C@H](O)C=C(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: DLBPVPLABVAVJF-XLPZGREQSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 256.26, ALogP -2.09, HBA 4, HBD 5, PSA 151.03, QED 0.29
Compound (SMILES): CN1CCC(C2=CN=CCC2)C1
InChIKey: GWBIBWHPIKQCCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 164.25, ALogP 1.69, HBA 2, HBD 0, PSA 15.6, QED 0.58
Compound (SMILES): CN1CCCN(CCn2ccc3ccc(-c4ccsc4)cc32)CC1
InChIKey: JNDHOBPZAWAQFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.51, ALogP 4.01, HBA 4, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): CN(C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: HCHRFTFHZHSKTG-UNMCSNQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.67, ALogP 2.63, HBA 5, HBD 3, PSA 123.19, QED 0.33
Compound (SMILES): CC(C)(C)SC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIKey: WIZKJWLJOOJLCT-UONOGXRCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.53, ALogP 2.88, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): CN1CCCN(CCn2ccc3ccc(C(F)(F)F)cc32)CC1
InChIKey: WMVRLHZMOIYJRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.38, ALogP 3.3, HBA 3, HBD 0, PSA 11.41, QED 0.86
Compound (SMILES): CCSC[C@@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIKey: DDZXMZMIRUSLFJ-ZGTCLIOFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): Cn1ccc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)c1
InChIKey: VALMDZIXRUEHLT-VGWCBABISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.51, ALogP 4.01, HBA 3, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): COc1ccc(Oc2nc3ccccc3c(=O)o2)cc1
InChIKey: FLFPMHUHHSQGGY-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.26, ALogP 2.99, HBA 5, HBD 0, PSA 61.56, QED 0.73
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: OGVIBBZMKHYOMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.39, ALogP 2.14, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): C=CCC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: UHCPLNBCYFXVSL-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.48, ALogP 5.08, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): Cc1c(CN(C)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: SSRULYXLEIMTOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 397.7, ALogP 4.09, HBA 6, HBD 2, PSA 93.95, QED 0.65
Compound (SMILES): Cc1c(CNc2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: CWTSTOMTDDHBJU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.67, ALogP 4.07, HBA 6, HBD 3, PSA 102.74, QED 0.59
Compound (SMILES): Oc1c(F)c(F)c(/N=N/c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIKey: JYNSAKFWNZEUTH-GHVJWSGMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase/17,20 lyase from rat testes microsomal preparation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.13, ALogP 5.06, HBA 3, HBD 1, PSA 44.95, QED 0.35
Compound (SMILES): CC(C)=CCN(c1ccccc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: ZJWYHNGPXDZWJL-MHZLTWQESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.71, ALogP 5.45, HBA 3, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LBXANVYMJLUYIO-YIPNQBBMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.77, ALogP 4.03, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: CYYCLXFCRSKMHA-PKTNWEFCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 599.77, ALogP 3.21, HBA 7, HBD 2, PSA 131.11, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(=O)C(=O)O
InChIKey: OMDHXHZMZDKQQV-VYCPFJESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 559.7, ALogP 3.76, HBA 6, HBD 4, PSA 150.9, QED 0.27
Compound (SMILES): CCC(CC)N[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: BIUVZUVHMAGFKE-HKUYNNGSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 439.6, ALogP 1.75, HBA 5, HBD 4, PSA 131.98, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(C)C)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: XXOYKWAQHGQSOT-YNJKOYDBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.64, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CN1CCCN(CCn2ccc3ccc(Cl)cc32)CC1
InChIKey: YVBYXDLUNCFAMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 291.83, ALogP 2.93, HBA 3, HBD 0, PSA 11.41, QED 0.86
Compound (SMILES): Brc1ccc2c(ccn2CCN2CCN3CCCCC3C2)c1
InChIKey: KHCPBCHTUYSMTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.32, ALogP 3.57, HBA 3, HBD 0, PSA 11.41, QED 0.83
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc(O)cc3)[C@@H]1C2
InChIKey: SXYOONHJOIBMHN-CPLSZEFVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 385.5, ALogP 4.37, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CCCN1CCC(c2cccc3ccccc23)C1
InChIKey: JPGGRFYDEHKZFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 239.36, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2ccccc2)C1
InChIKey: SUMWVMTWESCBLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 189.3, ALogP 2.89, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CN1CCCN(CCn2ccc3ccc(OCc4ccccc4)cc32)CC1
InChIKey: MSGXQUPROSRISX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 363.51, ALogP 3.86, HBA 4, HBD 0, PSA 20.64, QED 0.66
Compound (SMILES): N=C(N)c1ccc(OCC[C@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: AIKZCPCLXWGIAG-IFMALSPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.6, ALogP 3.13, HBA 5, HBD 4, PSA 128.74, QED 0.3
Compound (SMILES): CC(C)(C)SC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: WIZKJWLJOOJLCT-ZIAGYGMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 355.53, ALogP 2.88, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc[nH]3)[C@@H]1C2
InChIKey: JHFJJZDYPUTFGU-UDOWMFRQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.48, ALogP 4, HBA 2, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): Fc1c(F)c(F)c2[nH]c3c(F)c(F)c(F)c(F)c3o[nH]c2c1F
InChIKey: NMQBEHUTYNQBMW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase/17,20 lyase from rat testes microsomal preparation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.14, ALogP 4.48, HBA 1, HBD 2, PSA 44.72, QED 0.35
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1
InChIKey: IPYQHDGIOUODBE-KKUQBAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.5, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.58
Compound (SMILES): C=CC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: QELYUNHSBLBUDL-HJNYFJLDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 352.45, ALogP 4.69, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): CC(C)(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: XAMZHALVIXXTIZ-LSWJPFSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.5, ALogP 5.16, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Oc1c(/C=N\C2CCCCC2)ccc2cnccc12
InChIKey: PWJWAIKVZLVLGZ-WQRHYEAKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 254.33, ALogP 3.69, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): CCCN1CCC(c2cccc(O)c2)C1
InChIKey: WPYVGSUSOOZONM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 205.3, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCN1CCC(C2CCCCC2)C1
InChIKey: UMDPCWOWMSWVNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 195.35, ALogP 3.3, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)n1
InChIKey: NFRWMVLABDZMDS-LVPKLHHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 610.8, ALogP 6.29, HBA 5, HBD 4, PSA 116.34, QED 0.13
Compound (SMILES): CN1CCCN(CCn2ccc3ccc(F)cc32)CC1
InChIKey: ZQTAPOBZWWHWJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 275.37, ALogP 2.42, HBA 3, HBD 0, PSA 11.41, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: CIIXRFPGCXAKMO-BOACMQGQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 458.62, ALogP 6.66, HBA 3, HBD 1, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: MYCFEQUEOWZARC-STXQHDJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 416.54, ALogP 5.67, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CCCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: KSPORGXVFPIYIQ-QJPTWQEYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.37, ALogP -0.27, HBA 4, HBD 4, PSA 140.03, QED 0.29
Compound (SMILES): CSCC[C@@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIKey: HNZBQOSYCFLCAE-ZGTCLIOFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): C[C@H](Nc1nc(N)nc(NC[C@H]2C[C@@H]2c2ccc(F)cc2)n1)c1ccccc1
InChIKey: JZHXBGPGAVVFBE-FDQGKXFDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was tested for its binding affinity towards human 5-hydroxytryptamine 7 receptor from HEK293 cells using radioligand [3H]LSD
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 378.45, ALogP 3.98, HBA 6, HBD 3, PSA 88.75, QED 0.58
Compound (SMILES): Cc1c(CN(C)c2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: BTLVDELGQBAEOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.81, ALogP 2.79, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-GPXOXTDOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1
InChIKey: GZVBVBMMNFIXGE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: MVBKJLXZIXBXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.36, ALogP 3.11, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCCC1([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)SCCCS1
InChIKey: RVAPVMLUFXXDEN-XHPANXIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 678.02, ALogP 6.84, HBA 7, HBD 4, PSA 116.76, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: XNMIGYGLALQADL-STXQHDJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.54, ALogP 5.37, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): CN(CC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1)CC1CC1
InChIKey: XSWFFHVTFUIWOV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.6, ALogP 3.88, HBA 6, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C(CN1CCOCC1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: SAXWOKKGPQSRCE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 460.58, ALogP 2.87, HBA 7, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): Oc1cccc2cccnc12
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): CC(NC(=O)c1ccccc1)C(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1
InChIKey: DPCLHCBIRDCSNZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cell
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 569.79, ALogP 6.8, HBA 5, HBD 3, PSA 76.04, QED 0.26
Compound (SMILES): O=C(NCC(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1)c1ccccc1
InChIKey: HRHGWYKAWJOROR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cell
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 555.76, ALogP 6.41, HBA 5, HBD 3, PSA 76.04, QED 0.28
Compound (SMILES): CC(CCC(c1ccccc1)c1ccccc1)(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1
InChIKey: VKGJEYTUAKCDPJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cell
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 630.92, ALogP 9.77, HBA 4, HBD 2, PSA 46.94, QED 0.17
Compound (SMILES): CCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YECXRZFUGGIMCT-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.38, ALogP 1.2, HBA 4, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(F)F)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: ODFYQNMHNXYSSQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.67, ALogP 6.55, HBA 7, HBD 2, PSA 115.73, QED 0.22
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C=O)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: QFJPULMRRDJZJA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 589.67, ALogP 5.2, HBA 8, HBD 2, PSA 132.8, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)c4ccccn4)CC3)sc1CCO2
InChIKey: FCVFFXIWDJWTMH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.57, ALogP 4.41, HBA 6, HBD 1, PSA 67.35, QED 0.66
Compound (SMILES): O=C(NC[C@H]1CCCN1CCc1ccccc1)C1CCCCC1
InChIKey: LJIIUDVZDYITID-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat striata 5-hydroxytryptamine 1A receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.47, ALogP 3.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Nc1nc2c(s1)-c1ccccc1Sc1ccccc1-2
InChIKey: YNRJLQPCLRWPLU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.39, ALogP 4.52, HBA 4, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): Fc1ccc(-c2csc(Nc3ccccc3)n2)cc1
InChIKey: HXVFUSRCVKYALB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.33, ALogP 4.69, HBA 3, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): Cc1c(CN(C)c2ccc(Br)cc2)cnc2nc(N)nc(N)c12
InChIKey: NBUVTFAJUBVQKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.26, ALogP 2.9, HBA 6, HBD 2, PSA 93.95, QED 0.73
Compound (SMILES): Cc1c(CN(C)c2ccccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: QMVOOQAFYQMKFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 328.81, ALogP 2.79, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIKey: LYXKFNHUJJDTIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 1)
Measurement: Kd = 0.08318 nM (pChEMBL 10.079999923706055)
Descriptors: MW 492, ALogP 2.86, HBA 7, HBD 0, PSA 79.39, QED 0.57
Compound (SMILES): CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: FAMHJXWXXPLHGU-UMSFTDKQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 588.84, ALogP 7.03, HBA 4, HBD 1, PSA 65.12, QED 0.29
Compound (SMILES): CN1CCCN(CCn2ccc3cc(Br)ccc32)CC1
InChIKey: SGZRPVACMJUUAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.28, ALogP 3.04, HBA 3, HBD 0, PSA 11.41, QED 0.85
Compound (SMILES): c1ccc2c(C3CCNC3)cccc2c1
InChIKey: KTMCVZGLGDBGJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 197.28, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: SFPPRZXHFSIYOL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.47, ALogP 3.55, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: ZYRBSUDYHJGRMJ-KMDXXIMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 408.54, ALogP 5.73, HBA 4, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2csc3cc(F)ccc23)CC1
InChIKey: ADEBGCBREGNKQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.55, ALogP 4.93, HBA 4, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)-c2ccccc2Sc2ccccc2-3)CC1
InChIKey: QEZWXJCSTFYZOQ-QAQDUYKDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.72, ALogP 5.31, HBA 6, HBD 2, PSA 74.33, QED 0.38
Compound (SMILES): COc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)CCN4CCCCC4)CC3)sc1CCO2
InChIKey: CHOKKSOSDHTSJY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 484.67, ALogP 4.28, HBA 7, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]1C2
InChIKey: SWQYKNGOJHUSRH-CPLSZEFVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.5, ALogP 4.58, HBA 4, HBD 2, PSA 109.54, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)cs1
InChIKey: RMPVBULUUSEDON-VGWCBABISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.56, ALogP 5.04, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: SEUZUJAHDYTJMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 1)
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 457.55, ALogP 2.2, HBA 7, HBD 0, PSA 79.39, QED 0.62
Compound (SMILES): CC(=O)NC1CCN(CC(=O)Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: QPJTVPYFXWHDMO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.52, ALogP 2.98, HBA 5, HBD 2, PSA 74.33, QED 0.8
Compound (SMILES): CC(CCC(O)(c1ccccc1)c1ccccc1)(c1ccc(O)cc1)c1ccc(O)c(CN2CCCCCC2)c1
InChIKey: KSEKFDKIQTVMHR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cell
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 535.73, ALogP 7.5, HBA 4, HBD 3, PSA 63.93, QED 0.21
Compound (SMILES): O=C(O)CNC(=O)/C(=C/c1ccccc1)CS
InChIKey: IUNNFKOTRMKCLB-UXBLZVDNSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of recombinant human neprilysin(NEP).
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 251.31, ALogP 1.2, HBA 3, HBD 3, PSA 66.4, QED 0.54
Compound (SMILES): CNC(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: YITWUXHVYCPPDM-GPXNEJASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 492.62, ALogP 3.98, HBA 5, HBD 4, PSA 116.34, QED 0.34
Compound (SMILES): CC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GHBCSFBTMZBWKU-CTNGQTDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): C[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GZUNIDQZQNDLTI-VIZZQPHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc(Cl)cc1
InChIKey: SYJATSPSHVYKOS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.94, ALogP 4.92, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2nsc3cc(F)ccc23)CC1
InChIKey: QIPYUWJXXSEQGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.56, ALogP 4.42, HBA 5, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): CN(C)C(=O)CCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: JKEBCVSDYKYACQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.49, ALogP 4.11, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc(-c4ccccc4)c3)[C@@H]1C2
InChIKey: XMUCIFVZVCDLNZ-UZQSJGKPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 451.63, ALogP 6.4, HBA 3, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: QHORYEWITOZOQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 1)
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 384.45, ALogP 3.38, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): Cc1c(CNc2ccccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: KJZRLZPNYSLYNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69