lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
InChIKey: KYRVNWMVYQXFEU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.33, ALogP 3.03, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: ZNNLBTZKUZBEKO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.01, ALogP 3.64, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.37, ALogP 4.79, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIKey: IXTMWRCNAAVVAI-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.58, ALogP 1.98, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)/N=N/c1[nH]cnc1C(N)=O
InChIKey: FDKXTQMXEQVLRF-ZHACJKMWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 182.19, ALogP 0.07, HBA 4, HBD 2, PSA 99.73, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to recombinant human ENT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by scintillation counting analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): Clc1cccc(N2CCNCC2)c1
InChIKey: VHFVKMTVMIZMIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards murine 5-hydroxytryptamine 5A receptor
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): COc1ccccc1N1CCNCC1
InChIKey: VNZLQLYBRIOLFZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Clc1cncc(N2CCNCC2)n1
InChIKey: CJAWPFJGFFNXQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 198.66, ALogP 0.54, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIKey: SGOIRFVFHAKUTI-ZCFIWIBFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.22, ALogP -0.05, HBA 7, HBD 3, PSA 136.38, QED 0.65
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3cc(F)ccc32)CC1
InChIKey: KOTITFQGTVUMBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2A in rat
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 422.5, ALogP 3.61, HBA 5, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OROGSEYTTFOCAN-DNJOTXNNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 1549.2 nM (pChEMBL 5.809999942779541)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccoc2c1
InChIKey: MHPMXTGKTXJIDI-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.47, ALogP 5.04, HBA 3, HBD 0, PSA 25.61, QED 0.62
Compound (SMILES): CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: SPIFQXPRSJKRAO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activity of compound against Muscarinic acetylcholine receptor M5 (CHRM5) by displacement of 3H-QNB
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 9499.9 nM (pChEMBL 5.019999980926514)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-HSZRJFAPSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: NNJVILVZKWQKPM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR expressed in human SC cells assessed as inhibition of 1 nM DHT-induced cell proliferation after 3 days by WST-8 assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 292.21, ALogP 2.32, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of rat kidney
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
InChIKey: VTUSIVBDOCDNHS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.42, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [2,4,6,7-3H]estradiol from human ERalpha expressed in HeLa cells after 18 hrs by liquid scintillation counting
Measurement: Ki = 31.19 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: Ki = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): NNC(=O)c1ccncc1
InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 137.14, ALogP -0.31, HBA 3, HBD 2, PSA 68.01, QED 0.32
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-ZDUSSCGKSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 expressed in human MCF7 cells incubated for 1 hrs by
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-DBMPWETRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of wild type Amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human OATP2B1 expressed in HEK293 cells assessed as DBF uptake after 5 mins by fluorescence assay
Measurement: IC50 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against Cholecystokinin type B receptor using [3H](MeNLE28,31)-CCK-8 as radioligand in guinea pig cerebral cortex.
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
InChIKey: KYRVNWMVYQXFEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 301.33, ALogP 3.03, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: ZNNLBTZKUZBEKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.01, ALogP 3.64, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.37, ALogP 4.79, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIKey: IXTMWRCNAAVVAI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.58, ALogP 1.98, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)/N=N/c1[nH]cnc1C(N)=O
InChIKey: FDKXTQMXEQVLRF-ZHACJKMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.19, ALogP 0.07, HBA 4, HBD 2, PSA 99.73, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to recombinant human ENT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by scintillation counting analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): Clc1cccc(N2CCNCC2)c1
InChIKey: VHFVKMTVMIZMIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor was evaluated using [3H]LSD as radioligand
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): COc1ccccc1N1CCNCC1
InChIKey: VNZLQLYBRIOLFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Clc1cncc(N2CCNCC2)n1
InChIKey: CJAWPFJGFFNXQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 198.66, ALogP 0.54, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIKey: SGOIRFVFHAKUTI-ZCFIWIBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.22, ALogP -0.05, HBA 7, HBD 3, PSA 136.38, QED 0.65
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OROGSEYTTFOCAN-DNJOTXNNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: SPIFQXPRSJKRAO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 293T/ACE2 cells assessed as inhibition of viral infection pretreated the virus for 30 mins followed by viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-HSZRJFAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: NNJVILVZKWQKPM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Antagonist activity at wild type guinea pig NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M4 receptor expressed in CHOK1 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintillation counting assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 292.21, ALogP 2.32, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
InChIKey: VTUSIVBDOCDNHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.42, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-DBMPWETRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin)
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58