lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: OKUPGFDLSGBQRZ-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2 was determined
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 483.67, ALogP 6.2, HBA 6, HBD 3, PSA 92.78, QED 0.41
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C(c1ccccc1)c1ccccc1
InChIKey: RSRFAHTWPLPZSJ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme 1 (ECE)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.58, ALogP 4.66, HBA 3, HBD 4, PSA 82.19, QED 0.28
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alpha IIb beta3 integrin
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(C(F)(F)F)cc23)cc1
InChIKey: BYFPJSOGSJVRJE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4ccccc4)cccc23)cc1
InChIKey: JRKVJTDYMGJJAK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.6, ALogP 4.82, HBA 7, HBD 2, PSA 121.72, QED 0.21
Compound (SMILES): C[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-UFKXBGGNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C
InChIKey: PEYTUVXFLCCGCC-YGHSORLUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 451.66, ALogP 4.81, HBA 3, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): Cc1ccc(C2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: OBHCEADEAPCRBN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 348.49, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: GKDAXRUOVHMLSA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 543.4, ALogP 3.92, HBA 7, HBD 2, PSA 121.72, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: ULIBGNMOWDICPU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.31, ALogP 2.95, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(I)cccc23)cc1
InChIKey: ZYBCZOFEUHHWME-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 590.4, ALogP 3.76, HBA 7, HBD 2, PSA 121.72, QED 0.19
Compound (SMILES): COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1
InChIKey: HDDSHPAODJUKPD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 3.89, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1
InChIKey: FOEFMWUQXMNIHK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 335.45, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: HKBQMUGJGVGZIB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Binding affinity against serine protease plasmin
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.59, ALogP 0.82, HBA 6, HBD 4, PSA 150.38, QED 0.33
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity for alphaV-beta5 vitronectin receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): C=CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC=C)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: FPXKTABMRKRDJN-DBGXEVAWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 639.8, ALogP 6.49, HBA 9, HBD 2, PSA 94.72, QED 0.11
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC1CCC3N1
InChIKey: ZUBTZRPXJLZWKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for binding affinity against D2 receptor in rat corpus striatum, using [3H]sulpiride as the radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 198.27, ALogP 2.52, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: SWEUQJQJCWSLBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.44, ALogP 5.17, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in mouse NIH3T3 cells assessed as inhibition of DHT-induced transcriptional activation after 24 hrs by androgen response element-mediated luciferase reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: LNJHASBKWJLOSC-ZQUSMLRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against E297A mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 649.74, ALogP 2.96, HBA 8, HBD 5, PSA 138.72, QED 0.29
Compound (SMILES): N=C(N)NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3C1(CCN2CC1CC1)[C@H]4O5
InChIKey: UPVIZTSWVQCULU-JOXXKNRASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The binding affinity on delta-opioid receptor using [3H]- DPDPE as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 692.82, ALogP 1.9, HBA 9, HBD 8, PSA 183.55, QED 0.15
Compound (SMILES): O=C(NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)C1=C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5)OCc1ccccc1
InChIKey: KMSCRBUSFBVFLD-COTKPVQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The binding affinity on delta-opioid receptor using [3H]- DPDPE as radioligand
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 782.89, ALogP 4.77, HBA 10, HBD 6, PSA 159.98, QED 0.15
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HBUBKKRHXORPQB-UUOKFMHZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): O=C(CCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: VFPYMAAKRGRXBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 394.47, ALogP 5.56, HBA 2, HBD 1, PSA 36.1, QED 0.44
Compound (SMILES): CCCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CMAAJKFJPMUHEN-ZTALTGERSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 671.88, ALogP 7.72, HBA 9, HBD 2, PSA 94.72, QED 0.11
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: SCMLRESZJCKCTC-KMYQRJGFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin) after 20 mins in presence of [33P]-ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 615.78, ALogP 6.16, HBA 9, HBD 2, PSA 94.72, QED 0.21
Compound (SMILES): CCOCc1ccc2c(c1)c1c3c(c4c5cc(COCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CVXZWDPKRAIHOI-KMYQRJGFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 583.64, ALogP 4.73, HBA 9, HBD 2, PSA 113.18, QED 0.27
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: JAKRKKAOZPPTDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 3007 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.57, ALogP 4.72, HBA 3, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCCc1ccccc1
InChIKey: SOTXRBRECFGWCR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 348.47, ALogP 5.39, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(CCC3c4ccccc4C(=O)N3C)CC2)cc1
InChIKey: JSGIEHICMIFPBV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.48, ALogP 3.03, HBA 4, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): CN1C(=O)c2ccccc2C1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XWNSNFBCWKDIED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.9, ALogP 3.68, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN(CCC3c4ccccc4C(=O)N3C)CC2)cc1C
InChIKey: XFXYHGUUKCNNDR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.51, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): Fc1ccc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: TYLIVIWKWHWCFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.47, ALogP 5.39, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): c1ccc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YJWKPDMZHMZMRC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 330.48, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1
InChIKey: WHYWZOSKHMUDHU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 351.45, ALogP 2.69, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): NCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: YUBVMRWUYHONDP-ZQUSMLRHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The binding affinity on delta-opioid receptor using [3H]- DPDPE as radioligand
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 650.78, ALogP 2.37, HBA 9, HBD 6, PSA 147.67, QED 0.25
Compound (SMILES): COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIKey: NFGXHKASABOEEW-LDRANXPESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.48, ALogP 5.06, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(F)cc3)c12
InChIKey: UQNGOLQNCCYWJR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.4, ALogP 1.36, HBA 7, HBD 2, PSA 117.42, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3snc(C)c23)cc1
InChIKey: CBFHYDZLOMACOM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.55, ALogP 2.92, HBA 9, HBD 2, PSA 134.61, QED 0.3
Compound (SMILES): CC(c1ccc(-c2ccccc2)cc1)C(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-ZNZMXDNOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)CC1CS
InChIKey: KLCDUNQMSZJEDY-LYKKTTPLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme 1 (ECE)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-ONTIZHBOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): O=C1NC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: QVEVPLLBXFALKP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 355.87, ALogP 3.34, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: CFBZFBMYIQZREO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against serine protease Plasmin
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 457.53, ALogP 1.14, HBA 8, HBD 2, PSA 160.37, QED 0.18
Compound (SMILES): Cc1ccnc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)c1
InChIKey: DQPPITADMDONIT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 336.44, ALogP 2.39, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): CCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: XIKCRRWSJXYZMA-DBGXEVAWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.83, ALogP 6.94, HBA 9, HBD 2, PSA 94.72, QED 0.13
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4
InChIKey: SIHPNVHZKXZMMW-DBGXEVAWSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 643.83, ALogP 6.94, HBA 9, HBD 2, PSA 94.72, QED 0.19
Compound (SMILES): COCc1ccc2c(c1)c1c3c(c4c5cc(COC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: MDAFGVXLBFQEJH-OJXBSAKDSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.59, ALogP 3.95, HBA 9, HBD 2, PSA 113.18, QED 0.32
Compound (SMILES): CCCN(CCC)C1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Tested for binding affinity against dopamine receptor D3
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Fc1ccc2c(CCCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIKey: RKKLLFDATFBVDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.46, ALogP 5.67, HBA 3, HBD 1, PSA 45.06, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3onc(C)c23)cc1
InChIKey: ZZVSRSRVYMQUCW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.48, ALogP 2.45, HBA 9, HBD 2, PSA 147.75, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-SJBKTWHCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): Cc1ccc(N2CCN(CC[C@H]3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-OAQYLSRUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: In vivo binding affinity was evaluated against Alpha-1 adrenergic receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccccc1)Oc1ccccc1-3
InChIKey: QXSLSLICSJPAFZ-WNSKOXEYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.46, ALogP 5.71, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
InChIKey: FQYNXWLDJCLBQP-FATZIPQQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(Cl)cc1-3
InChIKey: IDGIKWDCKXJAES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.84, ALogP 6.07, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Concentration required for 50% inhibition against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COC(=O)COc1c(C)cc(-c2nn(C)c(=O)c3ccccc23)cc1C
InChIKey: FDJBYAHLPYLRKD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.39, ALogP 2.77, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): Ic1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IWHNPLGMXINDSW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at the rat serotonin transporter.
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 511.45, ALogP 6.7, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: GTBRQIOYGMBQQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 757.84, ALogP -2.84, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: RSPXQWLZLVDDAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 729.79, ALogP -2.93, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: OVIZCQBEPZRBDB-UCQKPKSFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against human androgen receptor
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(C(O)c2ccccc2)cc1
InChIKey: SCDTVKKBOXTTSJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.56, ALogP 3.69, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: LEJRLSZVESQKJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=C(c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1)c1cc[n+]([O-])cc1
InChIKey: SMWGTYPHHCYQHB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.53, ALogP 2.47, HBA 6, HBD 2, PSA 127.48, QED 0.15
Compound (SMILES): O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: LQNNJMYUCBDMHA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.56, ALogP 4.2, HBA 4, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: SYAAEFMNVNGONW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.54, ALogP 3.84, HBA 5, HBD 2, PSA 100.54, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NNc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: UNEUBPFDOWMHSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 731.77, ALogP -3.27, HBA 14, HBD 9, PSA 324.2, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: VTXPJLWYFJDDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 815.89, ALogP -1.06, HBA 16, HBD 7, PSA 325.92, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
InChIKey: NJIYCMKWBWEALF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 859.9, ALogP -5.57, HBA 20, HBD 9, PSA 409.9, QED 0.04
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: XIFUCWWEBDMYEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 274.32, ALogP 0.31, HBA 6, HBD 2, PSA 102.51, QED 0.84
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)O)cc1
InChIKey: CTGVDIGFCHCCJU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.53, ALogP 4.42, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
InChIKey: KQKNFEONJSYEER-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: HTCMKQLSSZWFTP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells in cotransfection assay.
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(=O)OC)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(=O)OC
InChIKey: YZNPVHQSRBBMMI-LBKQSYQZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for cloned Y5 receptor using [125I]PYY as radioligand
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2420.9
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-KRWDZBQOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: GFUKHIMMBLMJDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 605.6, ALogP -1.91, HBA 13, HBD 5, PSA 258.27, QED 0.09
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
InChIKey: ZUQBAQVRAURMCL-DOMZBBRYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR Tfase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.46, ALogP 0.62, HBA 7, HBD 6, PSA 187.5, QED 0.32
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+]
InChIKey: HPQRCMNYRXAPAT-LKAPOUHFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against Penicillinase from Staphylococcus aureus TH-14 using piperacillin (40 uM) as a substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 299.31, ALogP -0.88, HBA 7, HBD 1, PSA 119.22, QED 0.77
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins by luminescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RJRBRCCJETZJLT-VHUVHYDGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]18 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins by liquid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 2352.78
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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)CN[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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)CN[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QLURDGGBKPAJIO-PDXFEYFSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for cloned Y5 receptor using [125I]PYY as radioligand
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 2324.82
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc(I)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NDGDCGDWGLUYKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at the rat serotonin transporter.
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 547.43, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.28
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JZJFVHHIWMRMJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at the rat serotonin transporter.
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.52, ALogP 6.51, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): Oc1ccc(/N=N/c2ccc(Br)cc2)cc1
InChIKey: YEBZABRSUREBDG-CCEZHUSRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of Beta-galactosidase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 277.12, ALogP 4.57, HBA 3, HBD 1, PSA 44.95, QED 0.8
Compound (SMILES): N#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KSNRMBXMKXZRBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.56, ALogP 5.97, HBA 3, HBD 0, PSA 36.26, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UDMSYRXZKGVFNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.55, ALogP 7.11, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-AWEZNQCLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: QTRPSCXVKWWSNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 604.62, ALogP -1.87, HBA 12, HBD 6, PSA 261.07, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: ZPMBSIXINYNCIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 561.57, ALogP -2.81, HBA 10, HBD 6, PSA 248.18, QED 0.1
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
InChIKey: QOIGKGMMAGJZNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.47, ALogP 1.55, HBA 6, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SOXZXITXFAWHRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at the rat serotonin transporter.
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.55, ALogP 6, HBA 4, HBD 0, PSA 55.61, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: VDCQRGADIMUOMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 562.56, ALogP -2.98, HBA 11, HBD 7, PSA 260.21, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LUFYXHLIXORPDM-NQONCEBISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for cloned Y5 receptor using [125I]PYY as radioligand
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 2362.91
Compound (SMILES): CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
InChIKey: UIAYVIIHMORPSJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.44, ALogP 3.48, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-SCJKEETISA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase in competitive manner with respect to FPP (farnesyl diphosphate) at 0.6 uM FPP and 3.6 uM Ras peptide.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): COc1ccc(/C=C/COc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: DINWCFBBTDJSMT-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase of rat liver
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 406.44, ALogP 3.03, HBA 7, HBD 3, PSA 133.58, QED 0.52
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O
InChIKey: DEZFNHCVIZBHBI-ZHACJKMWSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.55, ALogP 5.4, HBA 8, HBD 5, PSA 144.52, QED 0.22
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCO2)=C\C(=O)O
InChIKey: NNROJUAWMZCOPE-ZFWGQPRBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.41, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: YDHWPDFLAWDXAS-CZZOBQBISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for cloned Y5 receptor using [125I]PYY as radioligand
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1192.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: ZNBZLZXDILRJJT-CCPZSHQESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for cloned Y5 receptor using [125I]PYY as radioligand
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 4222.7
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(=O)OC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(=O)OC)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NLZKALOTJRODMG-RWNNLUMNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for cloned Y5 receptor using [125I]PYY as radioligand
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 2382.81
Compound (SMILES): CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: OCLPHOSZZDWUFZ-JCMHNJIXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against baculovirus expressed human glucocorticoid receptor (hGR)
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 381.48, ALogP 6.12, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21
InChIKey: QQILFGKZUJYXGS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.27, ALogP 3.19, HBA 3, HBD 2, PSA 65.45, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(=O)OC)[C@@H](C)CC
InChIKey: JLQHEFJKMUJISI-QUCBMPEKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for cloned Y5 receptor using [125I]PYY as radioligand
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1221.47