lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN([C@@H]1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VGQBIBJVDNWZRI-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccncc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UHMQYWPLWZKMOS-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KJPFZGOXSBMBCC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 by fluorimetry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.59, ALogP 6.95, HBA 2, HBD 4, PSA 86.7, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with NCOR2 using fluorogenic tetrapeptide RHKKAc as susbtrate
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Nc1ccc2cc(NCCc3ccccc3)cc(Nc3ncccn3)c2n1
InChIKey: RWOSYWBJWNWJKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.43, ALogP 4.01, HBA 6, HBD 3, PSA 88.75, QED 0.48
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1OC
InChIKey: MUFYBHIXCJGGTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  2350 nM (pChEMBL 5.629000186920166)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1438.53
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: HDRKKGULQPRYBL-TUACAJSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-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 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cn1cc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)nn1
InChIKey: RQDRWTLKQRNDSG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1
InChIKey: QTDLNCWVZXZPRJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 2.82, HBA 4, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: DIYUAKHOKKCOEE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YZQWPJWDFKAQSN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav 1.2 channel
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1ccc(O)c(=O)c(O)c1
InChIKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 group M subtype B reverse transcriptase p66 A502F mutant RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Nc1ccc(Cl)cc1N
InChIKey: BXIXXXYDDJVHDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 142.59, ALogP 1.5, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
InChIKey: ZWBFOQJCRGCPED-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.47, ALogP 5.24, HBA 2, HBD 4, PSA 80.91, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO
InChIKey: WOXWAGCBPDSRPN-SDNWHVSQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.47, ALogP 5.35, HBA 2, HBD 4, PSA 80.91, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by isothermal titration calorimetry assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1OC
InChIKey: MUFYBHIXCJGGTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  3650 nM (pChEMBL 5.438000202178955)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1438.53
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculosomes using Vivid OOMR substrate red measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: HDRKKGULQPRYBL-TUACAJSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-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 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cn1cc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)nn1
InChIKey: RQDRWTLKQRNDSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1
InChIKey: QTDLNCWVZXZPRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 2.82, HBA 4, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: DIYUAKHOKKCOEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YZQWPJWDFKAQSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr channel
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1ccc(O)c(=O)c(O)c1
InChIKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 group M subtype B reverse transcriptase p66 R448A mutant RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
InChIKey: ZWBFOQJCRGCPED-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetry
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.47, ALogP 5.24, HBA 2, HBD 4, PSA 80.91, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO
InChIKey: WOXWAGCBPDSRPN-SDNWHVSQSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.47, ALogP 5.35, HBA 2, HBD 4, PSA 80.91, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1438.53
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculosomes using Vivid EOMCC substrate blue measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: HDRKKGULQPRYBL-TUACAJSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-UHFFFAOYSA-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 membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cn1cc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)nn1
InChIKey: RQDRWTLKQRNDSG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1
InChIKey: QTDLNCWVZXZPRJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.82, HBA 4, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: DIYUAKHOKKCOEE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YZQWPJWDFKAQSN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of Nav1.5 sodium channel
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1ccc(O)c(=O)c(O)c1
InChIKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 group M subtype B reverse transcriptase p66 N474A mutant RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 in presence of NADPH generating system
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
InChIKey: ZWBFOQJCRGCPED-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.47, ALogP 5.24, HBA 2, HBD 4, PSA 80.91, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO
InChIKey: WOXWAGCBPDSRPN-SDNWHVSQSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetry
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 407.47, ALogP 5.35, HBA 2, HBD 4, PSA 80.91, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1438.53
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes using Vivid DBOMF substrate green measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Binding affinity to rat NET expressed in HEK293 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
InChIKey: ZWBFOQJCRGCPED-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 by fluorimetry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 375.47, ALogP 5.24, HBA 2, HBD 4, PSA 80.91, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO
InChIKey: WOXWAGCBPDSRPN-SDNWHVSQSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 by fluorimetry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.47, ALogP 5.35, HBA 2, HBD 4, PSA 80.91, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cell membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1438.53
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes using Vivid BOMR substrate red measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-UHFFFAOYSA-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 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1438.53
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes using Vivid BOMCC substrate blue measured every 30 sec for 30 mins by fluorescence assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-UHFFFAOYSA-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 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 papain-like protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Isothermal Titration Calorimetry Assays: Titrations were performed using a VP-ITC or ITC200 calorimeter from Microcal (Northampton, Mass.). BCL-XL was used at concentrations between 25 and 100 μM in 20 mM sodium phosphate buffer (pH 7.4) and 5-10% DMSO. Titrants were used at concentrations 10-15× of the protein in the same buffer. Titrations were carried out at 25° C. Data were analyzed using Microcal Origin software provided by the ITC manufacturer (Microcal, Northampton, Mass.).
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1438.53
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92