lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence based assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-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 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter of rat striatum
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-nisoxetine binding to Norepinephrine transporter from rat cortex
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-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 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Mechanism based inhibition of human cytochrome P450 2C8 measured by paclitaxel hydroxylation using human liver microsomes
Measurement: Ki = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for Alpha-2C adrenergic receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-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 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Mechanism based inhibition of human cytochrome P450 2C8 measured by paclitaxel hydroxylation using a recombinant system
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 adhesion to JY cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- paroxetine binding to 5-HTT receptor, serotonin transporter
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-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 = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-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 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5-beta1 adhesion to K562 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]- R91150 binding to 5-hydroxytryptamine 2A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-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 = 21944.2 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorometric assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]- mesulergine binding to 5-hydroxytryptamine 2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorometric assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alphaIIb-beta3 adhesion to human citreated platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Mixed-type inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinoline formation using varying levels of kynuramine as substrate after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Mixed-type inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinoline formation using varying levels of kynuramine as substrate after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using H3K4me2 as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Amplex Red reagent based fluorescence microplate reader analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7