lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of 3[H]PDBu from Protein kinase C theta C1b domain
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: LUZOFMGZMUZSSK-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 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 301.39, ALogP 1.66, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-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 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-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 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-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 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Binding constant for ERN1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 9940.1 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human type-2 5-alpha reductase expressed in HEK293 cells using [3H]-androstenedione as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against native 5-HT1A-receptors from rat hippocampus using radioligand ([3H]8-hydroxy-2-(di-n-propylamino)-tetraline) binding assay
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-UHFFFAOYSA-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 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: OZQHHXAYNRRVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 593.73, ALogP 4.9, HBA 6, HBD 3, PSA 130.6, QED 0.17
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: QDGZDCVAUDNJFG-FXQIFTODSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.28, ALogP -0.83, HBA 7, HBD 4, PSA 130.05, QED 0.53
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIKey: JTEGQNOMFQHVDC-NKWVEPMBSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.26, ALogP -0.59, HBA 7, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.44, ALogP 3.44, HBA 5, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: URKOMYMAXPYINW-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 383.52, ALogP 2.86, HBA 6, HBD 1, PSA 48.3, QED 0.8
Compound (SMILES): CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: HDOZVRUNCMBHFH-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 = 3354.1 nM (pChEMBL 5.46999979019165)
Descriptors: MW 331.87, ALogP 4.88, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLCXGBZIZBEVPZ-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 270.76, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-ABEVXSGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor T877A mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from Protein kinase C alpha C1b domain
Measurement: Kd = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: LUZOFMGZMUZSSK-LRDDRELGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]- PDBu from Protein kinase C gamma C1b domain
Measurement: Ki = 212.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 301.39, ALogP 1.66, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Binding constant for IKK-beta kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 29829.8 nM (pChEMBL 4.53000020980835)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paraxetine from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5alpha-2 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by radioactivity-based HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for binding affinity against native Dopamine receptor D2 from rat striatum using radioligand [3H]-spiperone)
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-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 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-UHFFFAOYSA-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 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: QDGZDCVAUDNJFG-FXQIFTODSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 277.28, ALogP -0.83, HBA 7, HBD 4, PSA 130.05, QED 0.53
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIKey: JTEGQNOMFQHVDC-NKWVEPMBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.26, ALogP -0.59, HBA 7, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.44, ALogP 3.44, HBA 5, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: URKOMYMAXPYINW-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 383.52, ALogP 2.86, HBA 6, HBD 1, PSA 48.3, QED 0.8
Compound (SMILES): CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: HDOZVRUNCMBHFH-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 = 28209.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.87, ALogP 4.88, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-ABEVXSGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from protein kinase C beta C1b domain
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: LUZOFMGZMUZSSK-LRDDRELGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]- PDBu from Protein kinase C delta C1a domain
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.39, ALogP 1.66, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-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 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 9800.1 nM (pChEMBL 5.010000228881836)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding constant for IRAK1 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-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 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]pyrilamine from histaminergic H1 receptor guinea pig cerebellum
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) cells stable expressing hERG measured using IonWorks Barracuda automated patch clamp platform
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was tested for binding affinity against cloned Alpha-1A adrenergic receptor from bovine brain using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-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 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-UHFFFAOYSA-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 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity for rat cortex Alpha-2 adrenergic receptor was determined using [3H]-RX 81002 binding
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: QDGZDCVAUDNJFG-FXQIFTODSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.28, ALogP -0.83, HBA 7, HBD 4, PSA 130.05, QED 0.53
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIKey: JTEGQNOMFQHVDC-NKWVEPMBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.26, ALogP -0.59, HBA 7, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.44, ALogP 3.44, HBA 5, HBD 1, PSA 30.87, QED 0.81