lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4scc(-c5ccccc5)c4n4cccc34)CC2)c1
InChIKey: HEUZTEKWBIBQQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4sc(-c5ccccc5)cc4n4cccc34)CC2)c1
InChIKey: VFBDQDRLYCWTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCO1
InChIKey: UKHMZCMKHPHFOT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 205.22, ALogP 0.72, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: OYASVWZGKNBLSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: RQCXKDWOCUJWQZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): CCCC(=O)[O-].[Na+]
InChIKey: MFBOGIVSZKQAPD-UHFFFAOYSA-M
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant His-tagged HDAC8 expressed in Escherichia coli incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 110.09
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NO)cc1
InChIKey: BYPIURIATSUHDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 2.49, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: XTYJQBUILMRWGE-GZAGPRJLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for inhibition of [3H]NE uptake in HEK-hNET cells expressing Human norepinephrine transporter
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
InChIKey: RQTWPNKOATVIPT-CFXFOKGESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for inhibition of [3H]NE uptake in HEK-hNET cells expressing Human norepinephrine transporter
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(OC)cc1)CN23
InChIKey: AUIYTQCQFPAFCD-MLVZRXLZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for inhibition of [3H]NE uptake in HEK-hNET cells expressing Human norepinephrine transporter
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 313.4, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: ISMHAZMNDUAHLK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453, ALogP 4.69, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CO[C@@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-SJKZHLFISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist against U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3
InChIKey: NTCBYBDADUSXSB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (hMR)
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.57, ALogP 6.99, HBA 4, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2
InChIKey: WFSBONJXUAXVJH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 = 8727 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.43, ALogP 4.81, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: RQUXQDVRWLHMBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 4.61, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: JBYMAMMMXLMWFU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 = 6525 nM (pChEMBL 5.179999828338623)
Descriptors: MW 381.45, ALogP 4.22, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccsc3n2c1
InChIKey: IURWVMMKDXJLTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.48, ALogP 3.6, HBA 7, HBD 0, PSA 42.24, QED 0.53
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MOFYZEYIRXKTQI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 403.36, ALogP 5.95, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QUJXTOCQGXKMEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.49, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CC(=O)C[C@]1(C(C)=O)CC[C@H]2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GKQWMOXIBZCMDJ-PWZOGDDVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (hMR); not active
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.56, ALogP 5.32, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/Br)Oc1ccc(F)cc1-3
InChIKey: NGNZPJWDMRRGGD-YVLHZVERSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (hMR); not active
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.26, ALogP 6.19, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: Kd = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChIKey: VNYSSYRCGWBHLG-AMOLWHMGSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of specific binding of [3H]LTB4 to Leukotriene B4 receptor in human neutrophils
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 336.47, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.25
Compound (SMILES): COc1ccc2c3c([nH]c2c1)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: OLISSJIVMPYVMP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 as inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
InChIKey: SSQJFGMEZBFMNV-GFOWMXPYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for inhibition of human Cannabinoid receptor 2-mediated adenylyl cyclase using African green monkey (COS-7) cells transfected with the cDNA of human CB2 receptor
Measurement: EC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: XXRNLIZHYPRZMD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro inhibitory activity against tissue type plasminogen activator was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486, ALogP 2.66, HBA 5, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): COc1cccc2c3c([nH]c12)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: ZIOKSJYZYLYKRX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 as inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(c3nc4scc(-c5ccccc5)c4n4cccc34)CC2)cc1
InChIKey: RQPNBYPBNQHGRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3sccc3n2c1
InChIKey: OUZIPSMKVVNNRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 392.48, ALogP 3.6, HBA 7, HBD 0, PSA 42.24, QED 0.53
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(F)cc1-3
InChIKey: GXFYVOIWLKLUCK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Br)cc1-3
InChIKey: KRGAYZJXZMMOOH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards Androgen receptor
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.26, ALogP 5.62, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: YEWGIGCYIAMFMA-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 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1
InChIKey: NXWGWUVGUSFQJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.35, ALogP 2.21, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): Cc1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-KGLIPLIRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration binding to Dopamine transporter using 0.5 nM [3H]WIN-35428
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: WFOHHEVAQLCSFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards Androgen receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 322.36, ALogP 4.76, HBA 4, HBD 1, PSA 64.4, QED 0.61
Compound (SMILES): c1cc2c(N3CCCCC3)nc3ccsc3n2c1
InChIKey: AKSHVAMBSAMQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 257.36, ALogP 3.54, HBA 4, HBD 0, PSA 20.54, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Br)cc1-3
InChIKey: OFRWAMYYBARBJR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of antagonist activity towards glucocorticoid receptor
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.25, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1(c2cccc(O)c2)CCN(C)C(C3)C1
InChIKey: QRSAMOUGQMIXEX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 as inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 4366 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 3.79, HBA 5, HBD 1, PSA 58.1, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(C#N)cc1-3
InChIKey: OZGJGGGYYPKMDN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards Androgen receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.37, ALogP 4.86, HBA 3, HBD 1, PSA 45.05, QED 0.75
Compound (SMILES): CN1CCN(c2nc3cc(-c4ccccc4)sc3n3cccc23)CC1
InChIKey: DGWRAIYRSJRMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(C)cc1)O2
InChIKey: PCEQNBCVZPRGRR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(C)c1)O2
InChIKey: JRZWVYSKNVMDLP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIKey: YZJSKRBKHCLMQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(C)cc1-3
InChIKey: HMUFHZZKXUITHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for human progesterone receptor in T47D human breast cancer cell
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.39, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(F)c1)O2
InChIKey: VYJSUSIGTRGXQC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Cl)cc1-3
InChIKey: GZULQASDNRKTNT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 2194 nM (pChEMBL 5.659999847412109)
Descriptors: MW 311.81, ALogP 5.51, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cc(C)cc(C)c1)O2
InChIKey: OKMFMKSZIXQMRJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.51, ALogP 4.83, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): C[N+]1(Cc2ccccc2)CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: CHXZPUOMGXBHFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 20.54, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: SVFCIDRSOYMBLN-PJEYUXBHSA-M
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Binding affinity for NK-3 receptor was determined in vitro using isolated rat portal vein.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 698.83, ALogP 4.29, HBA 8, HBD 3, PSA 149.34, QED 0.15
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Cl)c1)O2
InChIKey: PHCCLYMMALQRTG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.9, ALogP 4.87, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(F)cc1)O2
InChIKey: JFBQVFCNTWRGTG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): c1cc2c(N3CCOCC3)nc3ccsc3n2c1
InChIKey: MQRSAESBFCOHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 259.33, ALogP 2.39, HBA 5, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: OYQJNUJWLVFCPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.38, ALogP 2.3, HBA 5, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): C=CCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: MSVKSHZVXNPCBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCOC(=O)CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: PQWUNHKJEXFYJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 344.44, ALogP 2.23, HBA 7, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: IXAZIQYAFRPNHY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards human Androgen receptor
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.35, ALogP 5.13, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKDPIZPUTYIBFX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration binding to dopamine transporter using 0.5 nM [3H]WIN-35428
Measurement: IC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCC1
InChIKey: KTJWHJNBTXITCB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 203.25, ALogP 1.52, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccs1)O2
InChIKey: YWPNXVQAAHGWCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(NC5CC5)nc4ccc32)cc1
InChIKey: AVXQPEKZIGPIJW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.49, ALogP 4.91, HBA 5, HBD 2, PSA 68.76, QED 0.52
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cnc4cc23)c1
InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-mediated mitogenesis in Swiss 3T3 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: VMNQRXDFPPQGIH-GCXOHJGRSA-M
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Binding affinity for NK-3 receptor was determined in vitro using isolated rat portal vein.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 810.76, ALogP 5.74, HBA 9, HBD 4, PSA 171.12, QED 0.07
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: JXCHEAFROKFUTG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of antagonist activity towards glucocorticoid receptor
Measurement: IC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 324.38, ALogP 4.85, HBA 4, HBD 1, PSA 64.4, QED 0.6
Compound (SMILES): CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIKey: HYSMCRNFENOHJH-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Binding affinity to CPT2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.52, ALogP 5.89, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LBZOGBFXCHOCBC-ZCNNSNEGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): CN1CCN(c2nc3sc(-c4ccccc4)cc3n3cccc23)CC1
InChIKey: DRJDHULKURBTLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: RVIJQMOQZFCSHL-LRDDRELGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]- PDBu from Protein kinase C gamma C1a domain
Measurement: Ki = 295.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 317.46, ALogP 2.87, HBA 3, HBD 3, PSA 51.62, QED 0.75
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCC[C@H]1B(O)O
InChIKey: XSBZZZGVAIXJLD-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 212.06
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: NCKFTUHNPCXRDM-IUCAKERBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 243.12
Compound (SMILES): c1ccc(C2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: UIWIIDXHKUCNGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.46, ALogP 4.93, HBA 4, HBD 0, PSA 20.54, QED 0.52
Compound (SMILES): Cn1cnc2c(N)ncnc21
InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes without GTP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)c(Cl)c1
InChIKey: ZDPNKNSRWQOPMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: PHCFSFBQEROREL-BQBZGAKWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 200.05
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1Cl
InChIKey: GRBRTCUKNIBBOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1
InChIKey: JQNWPWUJMRAASQ-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.88, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccccc1-3
InChIKey: CNWLUDPVYBPOSX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 277.37, ALogP 4.85, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 214.07
Compound (SMILES): Nc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: FSLBEEVCUZFKRL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory concentration against horse liver thymidine phosphorylase of horse liver
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 206, ALogP -0.59, HBA 3, HBD 3, PSA 91.74, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-WDSKDSINSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 186.02
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: BJOZETKUSDMMAN-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of fibroblast stromelysin (MMP-3)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): c1cc2c(N3CCN(CC4CC4)CC3)nc3ccsc3n2c1
InChIKey: CYUNIDFFVZCUDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 312.44, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: RGJKRQSHUUKABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.43, ALogP 3.08, HBA 5, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CO)CCn1cc2c2ccccc21
InChIKey: BGVKOUSMQGMSDY-INIZCTEOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.49, ALogP 2.94, HBA 6, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: UIXFPIHXQQZAGX-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  10036 nM (pChEMBL 4.998000144958496)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CCn1cnc2c(N)ncnc21
InChIKey: MUIPLRMGAXZWSQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 163.18, ALogP 0.43, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CC(=O)Nc1cc2ccccc2oc1=O
InChIKey: XJYLCCJIDYSFMB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.2, ALogP 1.75, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)c(Br)c1C(c1ccccc1)O2
InChIKey: AWPVKERKWQLOEG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human estrogen receptor alpha
Measurement: IC50 = 2281 nM (pChEMBL 5.639999866485596)
Descriptors: MW 460.35, ALogP 4.98, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): Oc1ccc2[nH]cc(C3=CCNCC3)c2n1
InChIKey: PJYVGMRFPFNZCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of Forskolin-stimulated adenylate cyclase activity against 5-hydroxytryptamine 1A receptor of guinea pig hippocampus
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.26, ALogP 1.65, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): NC(N)=O
InChIKey: XSQUKJJJFZCRTK-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 60.06, ALogP -0.98, HBA 1, HBD 2, PSA 69.11, QED 0.37