lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1
InChIKey: YBDPFVPDVAAUOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 358.89, ALogP 4.74, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
InChIKey: XUGAKTCCCDRKAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.47, ALogP 4.43, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis in presence of 3 mg/ml plasma protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1(C)C
InChIKey: QMXMQVFBAZCMSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against human adenosine A1 receptor expressed in CHO cells by displacement of [3H]DPCPX
Measurement: Ki = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: FTDBTBLFOYBMNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 2.54, HBA 8, HBD 1, PSA 110.88, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: PXWNTBGUQKWMOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 2.15, HBA 8, HBD 1, PSA 110.88, QED 0.46
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: KVMSWMUZFCLLFV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against the Mineralocorticoid Receptor (MR)
Measurement: IC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 296.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: PUQPKVFFZKBJLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
InChIKey: FPAYIRCICWYDAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]zacopride from 5HT3 receptor in rat cortex
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: PRCXSDHAGJJCKC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against the Mineralocorticoid Receptor (MR)
Measurement: IC50 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.74, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for binding affinity towards human D3 receptor using [3H]spiperone as radioligand
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CN1CCN(c2nc3ncccc3n3cccc23)CC1
InChIKey: OSYVRULBWYCRFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Intrinsic activity at 5HT3 receptor in voltage-stimulated guinea pig left atrium assessed as positive inotropic potency relative to serotonin
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
InChIKey: XPYXUCFHJJCHDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 398.95, ALogP 5.62, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Shiga/1/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YLEQMGZZMCJKCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 469.2, ALogP -0.24, HBA 12, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) recombinant neuraminidase H275Y mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3coc(C#N)c3)cc21
InChIKey: IJSGDARRCNDONL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against the Mineralocorticoid Receptor (MR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 3.62, HBA 4, HBD 1, PSA 75.26, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: OTDVEVBRJYVJHY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity against the Mineralocorticoid Receptor (MR)
Measurement: IC50 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 284.34, ALogP 4.08, HBA 4, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
InChIKey: RPHPZHQLDZECGT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 461.55, ALogP 3.21, HBA 6, HBD 3, PSA 133.1, QED 0.41
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: HTUXSSSIXKJFED-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 447.52, ALogP 2.95, HBA 4, HBD 5, PSA 154.92, QED 0.23
Compound (SMILES): Oc1ccc(Cc2ccc(O)cc2)cc1
InChIKey: PXKLMJQFEQBVLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinities towards 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: ZEZOALAOUQCQQW-HAHDFKILSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibitory activity (IC50) against human mineralocorticoid receptor expressed in CV-1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.48, ALogP 6.85, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.41, ALogP 1.12, HBA 7, HBD 1, PSA 94.59, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinities towards 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-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 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)c(F)c1)Oc1ccccc1-3
InChIKey: XGBWGDGYTTWUIM-QRVIBDJDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibitory activity (IC50) against human mineralocorticoid receptor expressed in CV-1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1(C)CN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CCN1
InChIKey: YSCQLSNJEINTEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1
InChIKey: YBDPFVPDVAAUOC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 358.89, ALogP 4.74, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
InChIKey: XUGAKTCCCDRKAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 338.47, ALogP 4.43, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis in presence of 3 mg/ml plasma protein
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-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 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1(C)C
InChIKey: QMXMQVFBAZCMSE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against human adenosine A2A receptor expressed in HEK293 cells by displacement of [3H]SCH-58261
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: KVMSWMUZFCLLFV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: PUQPKVFFZKBJLD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
InChIKey: FPAYIRCICWYDAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-HXUWFJFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested for binding affinity towards human Dopamine receptor D4.2 using [3H]spiperone as radioligand
Measurement: Ki = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CN1CCN(c2nc3ncccc3n3cccc23)CC1
InChIKey: OSYVRULBWYCRFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/3/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YLEQMGZZMCJKCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 LAI reverse transcriptase
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.2, ALogP -0.24, HBA 12, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: HTUXSSSIXKJFED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.52, ALogP 2.95, HBA 4, HBD 5, PSA 154.92, QED 0.23
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinities towards 5-hydroxytryptamine 5A receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.41, ALogP 1.12, HBA 7, HBD 1, PSA 94.59, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinities towards 5-hydroxytryptamine 5A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-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 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CC1(C)CN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CCN1
InChIKey: YSCQLSNJEINTEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1
InChIKey: YBDPFVPDVAAUOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 358.89, ALogP 4.74, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
InChIKey: XUGAKTCCCDRKAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.47, ALogP 4.43, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis in presence of 3 mg/ml plasma protein
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 7868.9 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1(C)C
InChIKey: QMXMQVFBAZCMSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against human adenosine A2B receptor expressed in HEK293 cells by displacement of [3H]DPCPX
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: PUQPKVFFZKBJLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
InChIKey: FPAYIRCICWYDAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by competitive binding assay
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2L evaluated using [3H]N-0437
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/57/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 0.658 nM (pChEMBL 9.180000305175781)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YLEQMGZZMCJKCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M184V mutant
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 469.2, ALogP -0.24, HBA 12, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase E119A mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinities towards 5-hydroxytryptamine 6 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 366.41, ALogP 1.12, HBA 7, HBD 1, PSA 94.59, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinities towards 5-hydroxytryptamine 6 receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CC1(C)CN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CCN1
InChIKey: YSCQLSNJEINTEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1
InChIKey: YBDPFVPDVAAUOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 358.89, ALogP 4.74, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
InChIKey: XUGAKTCCCDRKAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 338.47, ALogP 4.43, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-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 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1(C)C
InChIKey: QMXMQVFBAZCMSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-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 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Saitama/78/2003(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YLEQMGZZMCJKCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y mutant
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.2, ALogP -0.24, HBA 12, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase R292K mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinities towards 5-hydroxytryptamine 7 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinities towards 5-hydroxytryptamine 7 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-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 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8