lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: DZWVTHAIOWIVNT-ZQHDKMAOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 444.35, ALogP 3.02, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: YYRRVFYCIQQYHU-JWRCQZCYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.36, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: YMNMPQRISIFNCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory concentration against radioligand [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.65, ALogP 4.16, HBA 8, HBD 1, PSA 73.38, QED 0.25
Compound (SMILES): CCOCCOc1ccc([P@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-UKPGIYTDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COc1ccc([P@@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: ZJYCLDORACELQK-AYLZSAKASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 472.4, ALogP 3.81, HBA 5, HBD 2, PSA 88.1, QED 0.26
Compound (SMILES): COc1ccc([P@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: ZJYCLDORACELQK-WHUARKNTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 472.4, ALogP 3.81, HBA 5, HBD 2, PSA 88.1, QED 0.26
Compound (SMILES): C[C@H](CNc1ccccc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: IUDHYTDAODRVLB-DYVFJYSZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.82, ALogP 3.46, HBA 3, HBD 3, PSA 44.29, QED 0.73
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 137.14, ALogP 1.9, HBA 2, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-DNOBIOAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): OCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: STQPWMSEOLADHB-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.28, ALogP 1.27, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-WVQWTBLQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=S)c2c(F)c(F)c(F)c(F)c2C1=S
InChIKey: VLHNOWFMGMZKJD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 411.49, ALogP 6.36, HBA 2, HBD 0, PSA 3.24, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GASXZKAGQYGRIY-YMVNVKPHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1534.89
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccccc1
InChIKey: IREPTAJLMFBTRP-VOTSOKGWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 219.24, ALogP 0.99, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=S
InChIKey: YYDIYVZHDUOXFZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 395.42, ALogP 5.83, HBA 2, HBD 0, PSA 20.31, QED 0.28
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 1 (VEGFR-1) expressed in baculovirus
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet-derived growth factor receptor beta expressed in baculovirus
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-GIFXNVAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-BPUDTRNYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-VDKIKQQVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-JVVMDBNWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
InChIKey: CGVWPQOFHSAKRR-NDEPHWFRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 603.72, ALogP 5.02, HBA 9, HBD 0, PSA 117.15, QED 0.13
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SPVJCKMDCFPHSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.41, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: FAAVUZJXYXGQAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 422.36, ALogP 3.94, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: XOZLRRYPUKAKMU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.33, ALogP 2.3, HBA 4, HBD 1, PSA 38.96, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc([N+](=O)[O-])cc3c1=O)CC2
InChIKey: NYPGJZWAUHDNPD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) measured for 2 hrs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.6, ALogP 4.11, HBA 9, HBD 0, PSA 102.97, QED 0.25
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: LNAUHJFPPUQFSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: LNJYRDUSWBJTCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-ZFJSRUIDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-GIFXNVAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-BPUDTRNYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: UPKQNCPKPOLASS-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Mechanism based inhibition of human cytochrome P450 3A5 using expressed CYP3A5 cDNA
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 440.58, ALogP 4.75, HBA 6, HBD 1, PSA 72.74, QED 0.45
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-VDKIKQQVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1
InChIKey: NMOZOQNFWYWZQF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: In vitro activity against rabbit FXa.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-ZFJSRUIDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: GWBNFTMMLYSBAT-ORYMTKCHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-ORYMTKCHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-NGXZDTIWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1R (unknown origin) expressed in CHO cells
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1
InChIKey: LTPWRNUOYXUBGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 353.47, ALogP 2.56, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: FUZCSYORSVGTRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: WNAQOLSMVPFGTE-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10603 nM (pChEMBL 4.96999979019165)
Descriptors: MW 256.74, ALogP 4.05, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: LCDNIOLBPDHUNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.87, ALogP 2.3, HBA 5, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)c1
InChIKey: AZSNMHBBOOLVAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MTOSSZWXFIRIMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.55, ALogP 3.43, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MPUAIZDJLBYYSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: WRVZPTPDOLOEMT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LIEAUBZBWVCSAC-FWEHEUNISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 646.75, ALogP -1.06, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: GWBNFTMMLYSBAT-JVVMDBNWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: NHKOQCMKWPGYPI-DKWHRJCPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 722.85, ALogP 0.53, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC1CCCCC1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NKFQHGPGJWLOIN-ZFJSRUIDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.66, ALogP 4.66, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3cccc(OC)c3)CC2)cc1
InChIKey: XLFVBMVKJUSYEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 369.47, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: KHKGTPJPBOQECW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.37, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: YJEZRUGENOMVCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1cccs1)C(N)=O
InChIKey: GPEVQQNWXZZSBB-NDBXHCKUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 652.78, ALogP -1, HBA 8, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1csc2ccccc12)C(N)=O
InChIKey: GDPLVOFFSHSVQV-PUHABZHSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 702.84, ALogP 0.15, HBA 8, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccncc1)C(N)=O
InChIKey: GVMPDJLBXVWWIQ-QYOOZWMWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 647.74, ALogP -1.67, HBA 8, HBD 8, PSA 265.46, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RERCBFQKZPDEAT-YRCZKMHPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 722.85, ALogP 0.6, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12
InChIKey: JIFZJJHUCHFIGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 486.44, ALogP 5.49, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RERCBFQKZPDEAT-YGXYGYJOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 722.85, ALogP 0.6, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: NHKOQCMKWPGYPI-QUUJSONZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 722.85, ALogP 0.53, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LIEAUBZBWVCSAC-XUJYPJAKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 646.75, ALogP -1.06, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-YFTKSLQMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O
InChIKey: MRXXHRTVXCNCKC-KIHHCIJBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 636.72, ALogP -2.34, HBA 8, HBD 9, PSA 281.25, QED 0.04
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1
InChIKey: PWNBROVQXWXUSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 339.44, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SODILGGAOBCWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.33, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12
InChIKey: QCJZXZBQQQGNOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1c[nH]c2ccccc12
InChIKey: SUMKBFVXRDCDIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: WIYPXJWKJSYBKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1[nH]nc2ccccc12
InChIKey: UXCGLFHPAUUQAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.38, ALogP 4.2, HBA 4, HBD 2, PSA 64.26, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: DTWIWINSMXUYHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.42, ALogP 5.48, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: CQGCCVPXYLTEHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: SXEFYDAWADNVLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.5, ALogP 3.17, HBA 6, HBD 1, PSA 70.84, QED 0.58
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3nccc4ccccc34)CC2)c1
InChIKey: MGZOXAOAEVISHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: HDEPBPKSVYTTAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.55, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: PKQVYJOPUCLLCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 263.3, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(NO)c1cccc(-c2ccccc2)c1
InChIKey: SEPGPMDDTZHYJV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by [3H]acetyl histone peptide assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.47, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: GXGVZZFPDOETFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against human Alpha-1A adrenergic receptor expressed in rat-1 fibroblasts cells
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 252.32, ALogP 2.16, HBA 4, HBD 2, PSA 49.31, QED 0.88
Compound (SMILES): c1cnc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: CMDSTJSCXRZEFV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against human Alpha-1A adrenergic receptor expressed in rat-1 fibroblasts cells
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PUJBYHNHFFSJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in bovine erythrocytes
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 467.74, ALogP 6.09, HBA 3, HBD 2, PSA 44.37, QED 0.31
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FBLHWWHWLOLXDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in bovine erythrocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.69, ALogP 5.31, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)NO
InChIKey: HYBGBWAPFWWJRE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 165.19, ALogP 1.12, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MADMAPUCTHVXHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in bovine erythrocytes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 495.8, ALogP 6.87, HBA 3, HBD 2, PSA 44.37, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)NO
InChIKey: FPOQLQZHRCEVOT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 151.16, ALogP 0.73, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): CO/N=C/c1ccccc1NCC1=NCCN1
InChIKey: PTJZNEIRBPOVRN-LZYBPNLTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against human Alpha-1A adrenergic receptor expressed in rat-1 fibroblasts cells
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 232.29, ALogP 1.08, HBA 5, HBD 2, PSA 58.01, QED 0.59
Compound (SMILES): c1ccc(-c2ncco2)c(NCC2=NCCN2)c1
InChIKey: PBLOKLHEMAJIKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against human Alpha-1A adrenergic receptor expressed in rat-1 fibroblasts cells
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): c1ccc(-c2ccno2)c(NCC2=NCCN2)c1
InChIKey: LQBHYWDFUZWZET-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against human Alpha-1A adrenergic receptor expressed in rat-1 fibroblasts cells
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): Cc1ncoc1-c1ccccc1NCC1=NCCN1
InChIKey: KUBADPQAWRUMPM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against human Alpha-1A adrenergic receptor expressed in rat-1 fibroblasts cells
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c2)cc1
InChIKey: NKVSVXNFJOOTMR-CLOONOSVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Receptor binding assay(Beta-1 adrenergic receptor) carried out with membranes prepared from human recombinant Sf9 cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FUQCILPMICPJAL-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Receptor binding assay(Beta-1 adrenergic receptor) carried out with membranes prepared from human recombinant Sf9 cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.86, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): COc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SLHHOJZYTMNFRR-OKXSDPAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 458.37, ALogP 3.41, HBA 5, HBD 2, PSA 88.1, QED 0.38