lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-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 scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-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 effect on muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-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 = 210.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human aurora B
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D by ELISA
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity against mu opioid receptor fby displacing [3H]- DAMGO radioligand from rat brain membrane preparations
Measurement: Ki = 3228 nM (pChEMBL 5.489999771118164)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-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 = 8699.4 nM (pChEMBL 5.059999942779541)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-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 = 2687.8 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-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 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding affinity against delta opioid receptor by displacing [3H]- DSLET radioligand from rat brain membrane preparations
Measurement: Ki = 0.308 nM (pChEMBL 9.510000228881836)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-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 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-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 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced contraction
Measurement: Kd = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-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 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 561 nM (pChEMBL 6.25)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-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 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-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 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 449.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-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 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) using cAMP as substrate
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-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 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-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 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-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 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-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 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-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 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-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 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61