lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against the Monoamine oxidase B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-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 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of liver TDO
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human purified TDO assessed as formation of kynurenine from N-formylkynurenine preincubated for 10 mins measured after 5 to 20 mins by discontinuous colorimetric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 = 27318.7 nM (pChEMBL 4.559999942779541)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of rat CAPN1 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was evaluated for binding affinity towards cloned human histamine H1 receptors stably expressed in CHO-K1 cells using [3H]mepyramine
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-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 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 = 4315.7 nM (pChEMBL 5.369999885559082)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid receptor mu 1
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 = 2765.3 nM (pChEMBL 5.559999942779541)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 = 23176.1 nM (pChEMBL 4.630000114440918)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 = 376.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin)
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expressed in human lymphoblastoid cell line
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO (unknown origin) assessed as inhibition constant
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) using L-Trp as substrate incubated for 75 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was evaluated for binding affinity towards cloned human histamine H1 receptors stably expressed in CHO-K1 cells using [3H]mepyramine
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: TDO Coupled Biochemical Assays: In two separate assays, 2.5 μg/μl of human TDO protein was pre-incubated for 10 minutes at RT with test compounds 680C91 and LM10 in the presence of 50 mM KH2PO4, pH 7.0, 0.5 mM EDTA, 0.5 mM EGTA, 0.05% Triton X-100, 20 mM ascorbate, 500 U/ml catalase, 10 μM methylene blue at RT in a 384 well plate. 0.05 μg/μl kynurenine formamidase (drosophila) and 330 μM L-tryptophan were added and the assays were incubated at room temperature (RT) for 17 min. Assays were stopped and the level of kynurenine was determined by incubation with Ehrlich's reagent to a final concentration of 1.33% at RT for 5 min. Fluorescence intensity was read at 475 nm/530 nm.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 = 3856 nM (pChEMBL 5.409999847412109)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 = 8464.5 nM (pChEMBL 5.070000171661377)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-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 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-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 = 2404.2 nM (pChEMBL 5.619999885559082)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13