lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-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 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL (unknown origin) by HMT assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of EHMT1 (unknown origin) by HMT assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by HMT assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 1464.6 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-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 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR using folic acid substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of MEK2 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin) by HMT assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 8831.7 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-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 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 14281 nM (pChEMBL 4.840000152587891)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-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 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-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 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR by spectrophotometry
Measurement: IC50 = 32.94 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of RAF1- induced activation of MEK (unknown origin) signalling pathway assessed as reduction in MEK1 phosphorylation
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-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 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-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 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 13471.3 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 12549.9 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 7075.4 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Compound 75 was serially diluted 3 fold in DMSO for 10 points and 1 μL was plated in a 384 well microtiter plate. Positive control (100% inhibition standard) was 100 μM final concentration of SAH and negative control (0% inhibition standard) contained 1 μL of DMSO. Compound 75 was then incubated for 30 minutes with 40 μL per well of EZH2 wild-type and mutants at 8 nM in pH 7.6 assay buffer (20 mM BICINE, 100 mM KCl, 1 mM DTT, 0.002% Tween 20, 0.005% BSG). A substrate mix at 10 μL per well was added which contained 5-adenosylmethionine-Cl (SAM) at 150 nM and tritiated SAM at 100 nM, and biotinylated oligonucleosome at 150 nM in pH 7.6 assay buffer. Quenched enzyme reaction was transferred to a streptavidin-coated Flashplate (Perkin Elmer, catalog number SMP410), allowed to bind for one hour, and detected on a TopCount NXT HTS (Perkin Elmer).
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-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 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Compound 75 was serially diluted 3 fold in DMSO for 10 points and 1 μL was plated in a 384 well microtiter plate. Positive control (100% inhibition standard) was 100 μM final concentration of SAH and negative control (0% inhibition standard) contained 1 μL of DMSO. Compound 75 was then incubated for 30 minutes with 40 μL per well of EZH2 wild-type and mutants at 8 nM in pH 7.6 assay buffer (20 mM BICINE, 100 mM KCl, 1 mM DTT, 0.002% Tween 20, 0.005% BSG). A substrate mix at 10 μL per well was added which contained 5-adenosylmethionine-Cl (SAM) at 150 nM and tritiated SAM at 100 nM, and biotinylated oligonucleosome at 150 nM in pH 7.6 assay buffer. Quenched enzyme reaction was transferred to a streptavidin-coated Flashplate (Perkin Elmer, catalog number SMP410), allowed to bind for one hour, and detected on a TopCount NXT HTS (Perkin Elmer).
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-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 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-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 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Compound 75 was serially diluted 3 fold in DMSO for 10 points and 1 μL was plated in a 384 well microtiter plate. Positive control (100% inhibition standard) was 100 μM final concentration of SAH and negative control (0% inhibition standard) contained 1 μL of DMSO. Compound 75 was then incubated for 30 minutes with 40 μL per well of EZH2 wild-type and mutants at 8 nM in pH 7.6 assay buffer (20 mM BICINE, 100 mM KCl, 1 mM DTT, 0.002% Tween 20, 0.005% BSG). A substrate mix at 10 μL per well was added which contained 5-adenosylmethionine-Cl (SAM) at 150 nM and tritiated SAM at 100 nM, and biotinylated oligonucleosome at 150 nM in pH 7.6 assay buffer. Quenched enzyme reaction was transferred to a streptavidin-coated Flashplate (Perkin Elmer, catalog number SMP410), allowed to bind for one hour, and detected on a TopCount NXT HTS (Perkin Elmer).
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88