lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1c(Cc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: VCHDSLCNSXYYJG-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 621.17, ALogP 3.23, HBA 9, HBD 5, PSA 167.88, QED 0.06
Compound (SMILES): COc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JWBVNSRNJDQUGY-NAKRPHOHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 601.77, ALogP 3.57, HBA 6, HBD 4, PSA 164.89, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)O)cc1
InChIKey: LMZDADMPZWYRMS-SQHAQQRYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 606.18, ALogP 4.22, HBA 5, HBD 4, PSA 155.66, QED 0.24
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCCCN1CCOCC1)NO
InChIKey: ARCVMPXMLFTEBX-PXJZQJOASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 650.26, ALogP 3.36, HBA 7, HBD 5, PSA 149.1, QED 0.09
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCN2CCOCC2)cc1
InChIKey: DGXRLXMZJHBYOU-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 601.79, ALogP 2.24, HBA 7, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCc1ccc(S(=O)(=O)O)cc1)NO
InChIKey: LDNUXKXHGIVDIF-PXJZQJOASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 658.82, ALogP 3.09, HBA 7, HBD 6, PSA 191, QED 0.08
Compound (SMILES): CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: FWXCUAOXNVYRPG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 285.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.28, QED 0.79
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against Endothelin-converting enzyme 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: DAMUFYPHDRVCNP-MOPGFXCFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 388.51, ALogP 3.04, HBA 3, HBD 3, PSA 109.49, QED 0.54
Compound (SMILES): COC(=O)CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: ZAYGCPGBYLINSH-VWNXMTODSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 595.14, ALogP 2.82, HBA 7, HBD 5, PSA 162.93, QED 0.11
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: YGJCNDHMYMIUBJ-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 575.67, ALogP 5.35, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): CCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: LZBDEPUGFFURHL-JIJGDNSHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 666.68, ALogP 4.67, HBA 5, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): Cc1nccn1CC#CCN1CCCC1=O
InChIKey: KWBBYHOSQKDRRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 217.27, ALogP 0.82, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: ULSUXBXHSYSGDT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): O=C(NC1CCC(C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1
InChIKey: KKAXWZXIYUIQCI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity was evaluated by measuring inhibiting the binding of [3H]nisoxetine to Norepinephrine transporter in rat brain tissue
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 388.49, ALogP 4.51, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCCCCCC(CC(=O)O)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: ASDFSRLSQAJCEU-ZVAWYAOSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.55, ALogP 2.09, HBA 5, HBD 3, PSA 121.8, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CCc1ccccc1)CC(=O)NO
InChIKey: SXXYGGYNEUHILZ-ANYOKISRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.56, ALogP 1.17, HBA 6, HBD 4, PSA 133.83, QED 0.28
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(OC(C)C)cc12
InChIKey: BAEVWIQCZILKBE-WSDLNYQXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonistic activity against 5-hydroxytryptamine 2A receptor in rat cortex using [3H]-ketanserin
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.45, ALogP 3.38, HBA 3, HBD 3, PSA 87.79, QED 0.3
Compound (SMILES): CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)c(Br)c1
InChIKey: LHDKIFNIDVFSRF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to activate estrogen receptor 2-mediated transcription.
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.2, ALogP 3.86, HBA 5, HBD 3, PSA 82.28, QED 0.76
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: QTEZLPKXQWGAMA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 479.97, ALogP 2.71, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: DOFJNFPSMUCECH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.37, ALogP 3.21, HBA 8, HBD 1, PSA 96.59, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CCc1ccccc1)CC(=O)O
InChIKey: FBSRGDLMHOPCIT-ANYOKISRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 1.75, HBA 5, HBD 3, PSA 121.8, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC
InChIKey: DRRWBCNQOKKKOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LNKVMRUZWGLRSF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 651.76, ALogP 5.89, HBA 8, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): Cc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LEMPHOJARYISJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 637.73, ALogP 5.55, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)c3ccccn3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ARHOSTGQGGKVFS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 671.75, ALogP 5.92, HBA 9, HBD 2, PSA 149.35, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3ccc(NC(=O)N4CCOCC4)cc3c2=O)c(F)c1
InChIKey: GDHDKBHKLQDVFR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 665.74, ALogP 4.89, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): O=C1NCN(c2ccccc2F)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: TYKQGBBMCQQQOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: UWNUJPINKMRKKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
InChIKey: JJSYXNQGLHBRRK-UHFFFAOYSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Binding to ryanodine receptor in canine cardiac membranes.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): COc1ccc(C2(OCCN3CCCC(C(=O)O)C3)c3ccccc3-c3ccccc32)cc1
InChIKey: PDWYUQWCERDHRZ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counter method
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.54, ALogP 4.78, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): Cc1ccc(CCC[C@H](CP(=O)(O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: PNOAVGXEWQIVLB-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 542.66, ALogP 4.93, HBA 3, HBD 4, PSA 115.73, QED 0.25
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(O)c(OC)c3c(=O)c2OC)cc1O
InChIKey: VZPASGPLDDVYCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: DDCUEFRQMQCTOM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 693.84, ALogP 6.93, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: WXGFWVAZGIOWBV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 693.8, ALogP 5.53, HBA 9, HBD 2, PSA 148.93, QED 0.21
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC
InChIKey: MQBFFYQCZCKSBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.4, ALogP 3.22, HBA 9, HBD 1, PSA 105.82, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1
InChIKey: IALXIRPKVRUJQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human Phosphodiesterase 4C from peripheral blood mononuclear cells
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 368.35, ALogP 4.2, HBA 6, HBD 1, PSA 102, QED 0.51
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: JKNOYWVMHPMBEL-UNXLUWIOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 268.23, ALogP 0.97, HBA 7, HBD 4, PSA 158.08, QED 0.35
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: RGVQQWBCJAHMTA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 663.77, ALogP 5.9, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RJDSAKRTODCGAU-DGPALRBDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 671.86, ALogP 2.8, HBA 7, HBD 6, PSA 196.79, QED 0.1
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCC(=O)N1CCOCC1)NO
InChIKey: NGMNLVMLTVTIKU-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 650.22, ALogP 2.5, HBA 7, HBD 5, PSA 166.17, QED 0.13
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O
InChIKey: NFSSFGJGSUAWLF-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: BHQGHWWROTWESK-NTCAYCPXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.52, ALogP 2.96, HBA 8, HBD 2, PSA 153.94, QED 0.23
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)ccc1O
InChIKey: UBZBPKARIHPOEC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCN)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WGMSKBKPYGRORT-HSYSVOPXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 559.76, ALogP 4.19, HBA 4, HBD 3, PSA 111.53, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(=N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WFOFJUYRBUEJBI-ARDYHYPTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 601.8, ALogP 3.71, HBA 4, HBD 5, PSA 147.41, QED 0.11
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(OCC=C(C)C)cc12
InChIKey: BSTFUTCMSPDNRH-ZVHZXABRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonistic activity against 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.49, ALogP 3.94, HBA 3, HBD 3, PSA 87.79, QED 0.21
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: QTNUWEKKZHSUQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 371.35, ALogP 4.57, HBA 5, HBD 1, PSA 106.22, QED 0.42
Compound (SMILES): NC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-FIRDEBMASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT-3 expressed in mouse L-M(TK-) cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1O
InChIKey: MWDCVVUQLSYYPR-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 365.32, ALogP 2.11, HBA 7, HBD 2, PSA 144.04, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ULAMNEHGGQTNEE-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.62, ALogP 2.55, HBA 7, HBD 2, PSA 135.99, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CC(C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KLTAXINXABHYMC-XBDPRNKDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 617.49, ALogP 3.3, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): CC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: CEMBEUHBOHDWPN-CAKTUZRTSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 563.52, ALogP 2.76, HBA 10, HBD 6, PSA 207.76, QED 0.17
Compound (SMILES): CC(C)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: IVGCXWIFBNPPBW-AGQSAPNSSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 563.56, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CWMJXUYOMKBSDT-NSVMSHEGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 657.47, ALogP 6.77, HBA 5, HBD 0, PSA 68.69, QED 0.21
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C(C)(C)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IWAUTRZUTAWFDX-BERJDBMDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 728.55, ALogP 6.4, HBA 6, HBD 1, PSA 111.78, QED 0.2
Compound (SMILES): CNC(=O)CN1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: LMJTUYSCJIQXFP-KTPANICASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 714.52, ALogP 5.89, HBA 6, HBD 1, PSA 97.79, QED 0.22
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-JOCHJYFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: VGXYGECPCDQSNI-DINWUYGQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 613.14, ALogP 6.24, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(O)nc12
InChIKey: GFTNLJUJJXRKKK-GIJQJNRQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonistic activity against 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 288.36, ALogP 1.7, HBA 4, HBD 4, PSA 111.68, QED 0.28
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JNLUCKBWVLVJPV-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.61, ALogP 2, HBA 7, HBD 2, PSA 135.99, QED 0.53
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: FMXXONPXMIWVBT-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.35, ALogP 2.41, HBA 7, HBD 1, PSA 133.04, QED 0.44
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC(C)C)cc1F
InChIKey: DRRPFYALBDCXPZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 665.79, ALogP 5.21, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1
InChIKey: AEJPLKVXLXBIJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 661.82, ALogP 6.54, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: SUWFXYGOTZTHAF-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O
InChIKey: CWNMDMYGRVHXDR-HGOUYRHRSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 265.23, ALogP -1.77, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccccc1)C(C)(C)C
InChIKey: ROFAQOFULLWONA-FOIFJWKZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.54, ALogP 3.98, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FXNMHZRYGCGOAD-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 558.73, ALogP 3.84, HBA 7, HBD 2, PSA 135.99, QED 0.28
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: XLJNWAWRWXOCLS-ZHACJKMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.35, ALogP 2.49, HBA 7, HBD 0, PSA 112.81, QED 0.34
Compound (SMILES): COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: VEAMBOBAFHZNKJ-YADHBBJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 474.6, ALogP 3.23, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
InChIKey: PRBTWKCJXZGRAL-XJBINJAOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat Cytochrome P450 17A1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.5, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): N[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-SOIKWTOOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CC(O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-NZAAYYPMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12
InChIKey: OKJRJJXKSVCWCZ-KJBVPOJVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat Cytochrome P450 17A1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1ccc(C=C(C#N)C#N)cc1
InChIKey: UOHFCPXBKJPCAD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 184.2, ALogP 2.13, HBA 3, HBD 0, PSA 56.81, QED 0.66
Compound (SMILES): O=c1c2ccccc2oc2c([N+](=O)[O-])ccc(Cn3ccnc3)c12
InChIKey: VKGUMSNSPMTJMS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 321.29, ALogP 3.1, HBA 6, HBD 0, PSA 91.17, QED 0.33
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1O
InChIKey: OZJIJKIJHCJHHV-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.35, ALogP 2.19, HBA 8, HBD 1, PSA 133.04, QED 0.35
Compound (SMILES): Cc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZCTSTFJRURRKJK-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 496.66, ALogP 2.82, HBA 7, HBD 2, PSA 135.99, QED 0.48
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CC(=O)O)CC(C)C
InChIKey: IONSTZXMLPCJLY-LYKKTTPLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 400.5, ALogP 1.16, HBA 5, HBD 3, PSA 121.8, QED 0.51
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: YUGKBHWDRZZXSH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 621.69, ALogP 4.87, HBA 8, HBD 2, PSA 139.7, QED 0.27
Compound (SMILES): O=C(N[C@@H]1C2CC(C3CCCC32)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-IPMVISGLSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@@H]2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-VCLKZZDRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): Cc1ccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)cc1
InChIKey: HXAMTTDIZAWFKT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.52, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIKey: CMHQDSBIBSKHFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.41, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1c(F)c(F)cc(F)c1F
InChIKey: OTOKUJHGGBIYJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): NC(=O)CCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: WVBSAEZXOPOUJB-YADHBBJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.61, ALogP 2.94, HBA 4, HBD 4, PSA 138.59, QED 0.29
Compound (SMILES): O=C(O)[C@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc2oc3ccccc3c2c1
InChIKey: HNAGEJMQERTMKG-IVZQSRNASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 5.17, HBA 3, HBD 2, PSA 65.71, QED 0.52
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIKey: IZRBLRRZQJNKMV-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCN(c1ccccc1)c1ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c2ccccc2)cc1
InChIKey: TXRKUZFDAMAFGA-NTKDMRAZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 5.43, HBA 3, HBD 2, PSA 55.81, QED 0.55
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZSGWAXUJSNQKLZ-WZONZLPQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 4.85, HBA 3, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC#N)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KKNABYYXFGGHEP-VJKLZRICSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 730.52, ALogP 7.92, HBA 8, HBD 0, PSA 95.86, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CCOC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NFVAMSHCYQJREM-PRESXLHZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 749.57, ALogP 8.04, HBA 8, HBD 0, PSA 81.3, QED 0.1
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UCMILSOOKJGCGG-OPAMFIHVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.9, ALogP 5.72, HBA 3, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c3ccccc3)cc2)cc1C
InChIKey: GDLDMMQGPKEHMY-NTKDMRAZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 5.68, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: DBLBDWUSWKPFKP-OPAMFIHVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 5.2, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CC(=O)NO)CC(C)C
InChIKey: DJHMSJLOZQFJKZ-LYKKTTPLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.51, ALogP 0.58, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: WLKRWBCBYSPLIM-ZBFHGGJFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 364.44, ALogP 1.61, HBA 4, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1
InChIKey: KPCRYSMUMBNTCK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: CKNATELLDRWWKR-MHZLTWQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.62, ALogP 4.65, HBA 5, HBD 3, PSA 88.69, QED 0.3
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(Cc3ccccn3)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: RQVBYRWUISROIZ-FEWZWGNISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 782.6, ALogP 8.84, HBA 8, HBD 0, PSA 84.96, QED 0.09
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIKey: BGRKYPKEPNKVGH-OPAMFIHVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.97, HBA 5, HBD 2, PSA 104.94, QED 0.41
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: IJQHRVZFTGGUJN-ZVAWYAOSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.57, ALogP 1.51, HBA 6, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VOMCOEPNWKGIBS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 530.68, ALogP 3.05, HBA 7, HBD 2, PSA 135.99, QED 0.34
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [N-methyl-3H]GR-113808 from human 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: ITJNRIXBXWTMBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2c(F)c(F)cc(F)c2F)c1
InChIKey: VNJRKOFATHWJBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: DUQADSPERJRQBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): Clc1cccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
InChIKey: BRLVOVGBNYPHBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: QQHGONNRQYLVKQ-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 506.69, ALogP 5.22, HBA 3, HBD 3, PSA 95.5, QED 0.33