lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 = 2751 nM (pChEMBL 5.559999942779541)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-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 = 2078.5 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 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 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Aldehyde oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q06278
Assay: Competitive inhibition of human liver cytosolic aldehyde oxidase using DACA as substrate assessed as free enzyme by Lineweaver-Burk plot analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C)no2)N3C)cc1
InChIKey: JWOFBAPJYPWTNI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C3C(c4ccc(C)cc4)CC4CCC3N4C)on2)cc1
InChIKey: WDCUMSARTHPFTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: GJIUZUFTZYRFFF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 456.55, ALogP 4.93, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): CCC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: MWGRXFWGMDSMNI-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 251.8, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
InChIKey: JYIITCYTXQXDCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical membranes
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 293.33, ALogP 3.27, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(N)cc3)nc2n1
InChIKey: CZXAHGMAYCNGTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-WCJDZCQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1319.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccccc1-3
InChIKey: KGVGNTCIQIYLQU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 353.47, ALogP 6.44, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)cc1)Oc1ccccc1-3
InChIKey: NTXRXSSTKKNELF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 367.49, ALogP 6.75, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration required to inhibit dopamine transporter DAT was determined by using [3H]WIN-35428 radioligand
Measurement: IC50 = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CN1C2CCC1C(c1cc(-c3ccc(F)cc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: FVADGMQMXZXNNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 396.89, ALogP 5.87, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: CTCHAYJBEBAVDT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: QRMYKAASZNXXRJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Binding affinity against Acetylcholinesterase of purified calf forebrain (CFB)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 234.38, ALogP 2.75, HBA 3, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): CC(C)c1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: VORLYPMDEILSSB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.89, ALogP 5.19, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): CCCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: ZYQHJUNKLPQIOL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity against Acetylcholinesterase of purified Octopus brain (OB)
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.44, ALogP 3.53, HBA 3, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(F)c1)Oc1ccccc1-3
InChIKey: WNRXXFMGMKLIHP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Cl-]
InChIKey: BXKDSDJJOVIHMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Binding affinity against Acetylcholinesterase of purified calf forebrain (CFB)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)c1)Oc1ccccc1-3
InChIKey: YPUGASLTKIAOPT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(C)cc(Br)c1)Oc1ccccc1-3
InChIKey: BDYFDDGUXXUNJN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 446.39, ALogP 7.51, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)cc1)Oc1ccccc1-3
InChIKey: POYMYRFGHYKMSL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: OYPYXQXNEBSSGB-URXFXBBRSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu from protein kinase C gamma-C1A domain
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)c(F)c1)Oc1ccccc1-3
InChIKey: NTYALJAURYTROE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 385.48, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccccc1-3
InChIKey: MMQYPFTZXJAWGY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.94, ALogP 7.4, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(Cl)c1)Oc1ccccc1-3
InChIKey: GAUXDXUKQPFNPK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): CCCc1cc(O)c2ccc(N)nc2n1
InChIKey: IFIXNQRPTOMZCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.24, ALogP 1.87, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): CCCc1cc(O)c2ccc(C)nc2n1
InChIKey: JAFFZYFREVCDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical membranes
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 202.26, ALogP 2.6, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cc1cc(O)c2ccc(N)nc2n1
InChIKey: FPRARRWNHBXCFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.19, ALogP 1.23, HBA 4, HBD 2, PSA 72.03, QED 0.63
Compound (SMILES): Cc1cc(O)c2ccc(O)nc2n1
InChIKey: ZNEXOVYMUWFZKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 176.17, ALogP 1.35, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Selectivity against Syk protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): Cc1ccc2c(O)ccnc2n1
InChIKey: JVJJTRYGAHJGAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 160.18, ALogP 1.64, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): Cc1ccc2c(O)cc(Cc3ccccc3)nc2n1
InChIKey: OSNOGJBNOXMXBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 250.3, ALogP 3.23, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C beta C1b domain
Measurement: Ki = 22010 nM (pChEMBL 4.659999847412109)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc(N)c3)nc2n1
InChIKey: OKVZOLUFTRHZBG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
InChIKey: MVQGUYKZTHVOEH-UPVQGACJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu from protein kinase C gamma-C1A domain
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu from protein kinase C gamma-C1A domain
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CN(C)c1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: BEMRWFAUJDRLIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical membranes
Measurement: Ki = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 265.32, ALogP 3.07, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): Nc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: JFABDXYOYFAMJL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.58, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: KLQJOMKIBCTFIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.2, ALogP 4.46, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-UKTHLTGXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by ELISA-based kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-QXMHVHEDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1
InChIKey: VCPXSBULBDYRLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 418.5, ALogP 3.14, HBA 8, HBD 2, PSA 87.81, QED 0.45
Compound (SMILES): CCOc1ccc2c(OCC)cc(-c3ccccc3)nc2n1
InChIKey: NIZRNYKHWFUXOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 294.35, ALogP 4.09, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): COc1cccc2[nH]c3c(c12)CC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3
InChIKey: YWPMTHXISRTRJL-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Agonistic activity was determined against human Neuromedin B receptor transfected in HEK293 cells as accumulation levels of inositol phosphate
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 635.85, ALogP 7.89, HBA 4, HBD 4, PSA 108.14, QED 0.15
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(NC3CCCCC3)ccc12
InChIKey: ZDODJZMITPPZHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.41, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): N=C(N)N1CCCCC1
InChIKey: QUUYRYYUKNNNNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry
Measurement: Kd = 197000 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 127.19, ALogP 0.37, HBA 1, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QSENMPAGYMUVDE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 565.1, ALogP 5.5, HBA 10, HBD 1, PSA 97.46, QED 0.25
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: GZUGRLHDTNRHQF-OTWHNJEPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 499.64, ALogP 0.69, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1
InChIKey: QXVGJSQBMXLJEN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro binding affinity towards plasmin was determined
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.62, ALogP 4.91, HBA 9, HBD 2, PSA 102.7, QED 0.22
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Binding constant for NEK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): Oc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: URKMLGAUGBZDSY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 214.27, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): Cc1ncc(CO)c(C=O)c1O
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
Target: Aldehyde oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q06278
Assay: Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 167.16, ALogP 0.4, HBA 4, HBD 2, PSA 70.42, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: RMGWEAQQLIKPLW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR alpha
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 482.32, ALogP 5.73, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: JISUVVYQUNDVBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 498.58, ALogP 3.14, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21
InChIKey: YZCCPMVBDYCXOW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.61, ALogP 2.5, HBA 8, HBD 2, PSA 97.96, QED 0.39
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: DQVPZOKGUAQGTM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 524.67, ALogP 2.97, HBA 7, HBD 1, PSA 65.75, QED 0.36
Compound (SMILES): CC1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: NKAHXGOZOPYCMD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 233.31, ALogP 2.75, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(Cc1ccncc1)OC1=CC2CCC1C2
InChIKey: PFEGXRRLJGZVRH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 229.28, ALogP 2.48, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)Cc1ccncc1)C2
InChIKey: NSQKKDPESVFIHD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 273.38, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): CN1C2CCC1C(C(=O)OCCF)C(c1ccc(I)cc1)C2
InChIKey: FWXXADKIJMPYFM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 417.26, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: LNIOBOYWQUFRMI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 560.65, ALogP 5.78, HBA 4, HBD 1, PSA 90.03, QED 0.28
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Binding affinity at MLCK
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): c1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: FVWANTDQRFSCAL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85430 nM (pChEMBL 4.067999839782715)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-MOPGFXCFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockade of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(CCl)c1ccccc1
InChIKey: IMACFCSSMIZSPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 154.6, ALogP 2.11, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: ITMJPTIFWLPIOL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.64, ALogP 5.33, HBA 4, HBD 2, PSA 102.06, QED 0.3
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: UXKZMYMPEYJJKA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1
InChIKey: QUTRBEMNJLJANB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.36
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-KCZVDYSFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: HXWLAJVUJSVENX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity towards Norepinephrine transporter rat cerebral cortical homogenates by [3H]nisoxetine displacement.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: HJTVQHVGMGKONQ-LUZURFALSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp1 efflux in human Flp-In-293 cells using calcein-AM as substrate assessed as increase in intracellular accumulation of calcein-AM preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 338.36, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
InChIKey: DZIVFTSZIVQCKX-BWKNWUBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against kappa opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 6 nM nor-BNI
Measurement: Kd = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): N=C(N)NCCCCNC(=N)N
InChIKey: HGMDNMBBCKDWTQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 172.24, ALogP -1.27, HBA 2, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: JHWNRWTWKSNTOD-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: FNTXTLNLTQPVBJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): Nc1ccc2c3c(cccc13)-c1ccccc1-2
InChIKey: VHGJAFIHUSTRGB-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  39190 nM (pChEMBL 4.4070000648498535)
Descriptors: MW 217.27, ALogP 4.07, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: MMMVHDBARFPCLX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.43, ALogP 3.91, HBA 5, HBD 4, PSA 116.78, QED 0.31
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccco4)nc23)CC1
InChIKey: YLMDJSLIPJEWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(Nc3ncccn3)c2c1
InChIKey: CSWQJKHBMACTGB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.47, ALogP 3.37, HBA 6, HBD 5, PSA 142.8, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: VCYDEUCPMLCHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B (unknown origin) assessed as inhibition constant
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.35, ALogP 2.33, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC4CCCC4)c3)cc3ccc(C(=N)N)cc23)co1
InChIKey: ONSBFNASIDWXPA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 531.63, ALogP 5.75, HBA 6, HBD 3, PSA 135.48, QED 0.2
Compound (SMILES): N=C(N)c1ccc2cccc(Nc3ncccn3)c2c1
InChIKey: GRQLDCHTDNYVQI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 263.3, ALogP 2.66, HBA 4, HBD 3, PSA 87.68, QED 0.5