lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: XOMSNPDAEZWQPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.57, ALogP 4.57, HBA 5, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: FFTCIKDXCKAATQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 505.46, ALogP 5.12, HBA 9, HBD 1, PSA 109.29, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(-c3cccnc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: ZJQSURJYBMOICS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 422.45, ALogP 3.62, HBA 9, HBD 1, PSA 112.95, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cn1
InChIKey: PWHABXXQGDCLMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 452.48, ALogP 3.63, HBA 10, HBD 1, PSA 122.18, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cn1
InChIKey: ATPCNDHBETYULE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 436.48, ALogP 3.93, HBA 9, HBD 1, PSA 112.95, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: MZUBWQKPLLCRFU-NEYJZJCJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 429.54, ALogP 2.63, HBA 8, HBD 3, PSA 100.63, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UJMJATDXAJIXDR-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 457.43, ALogP 2.23, HBA 9, HBD 3, PSA 109.86, QED 0.38
Compound (SMILES): COc1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: SETRXOQXMWXYMD-YKTARERQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.46, ALogP 1.34, HBA 9, HBD 3, PSA 109.86, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(F)cc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NWJWEMQOGKJJLB-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.41, ALogP 1.61, HBA 8, HBD 3, PSA 100.63, QED 0.43
Compound (SMILES): CC(C)OC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: FFXIYTTZCCARMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 285.37, ALogP 4.83, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: YNOVMVUUQJTZIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 299.4, ALogP 5.23, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZJCHCPTZZNZOLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 299.4, ALogP 5.22, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(OC1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: NFZAMIJBLBLKQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 311.41, ALogP 5.37, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CN(C)CCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZIARRZALKHUHAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 314.41, ALogP 3.99, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CNCc1cc(S(N)(=O)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: FFJCCOLDJHZNND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.28, ALogP 2.95, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: UEHLVCUNIAJBCM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.31, ALogP 3.29, HBA 3, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: JMOZPPPEEGAIOO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.45, ALogP 3.57, HBA 4, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1cccc(C(F)(F)F)c1
InChIKey: ZMMDUENTAOWDLQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.45, ALogP 3.57, HBA 4, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1[S+]([O-])c1ccc(C(F)(F)F)cc1
InChIKey: BPTUECTWLFZRON-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.45, ALogP 2.58, HBA 4, HBD 1, PSA 86.46, QED 0.77
Compound (SMILES): CN(C)Cc1cc(NS(C)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: DKXQXLBXXKLLSH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.48, ALogP 4.29, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: NAEJQBPRDTYBFI-AQTBWJFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.82, ALogP 4.28, HBA 4, HBD 0, PSA 41.9, QED 0.61
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: HFWKXYQIRSHKRX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 297.4, ALogP 3.62, HBA 3, HBD 1, PSA 37.27, QED 0.94
Compound (SMILES): Cn1cc(Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: QIMAQOUMOREGLL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 314.35, ALogP 2.91, HBA 5, HBD 1, PSA 80.41, QED 0.69
Compound (SMILES): Cc1cc(C)cc(N(C)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: ATYYTHXVWORGDP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.43, ALogP 3.65, HBA 3, HBD 0, PSA 28.48, QED 0.87
Compound (SMILES): CCN(c1cc(C)cc(C)c1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: BCCWRYRLXYBQLR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 325.46, ALogP 4.04, HBA 3, HBD 0, PSA 28.48, QED 0.85
Compound (SMILES): Cc1cc(C)cc(N(c2cc(C(=O)N3CCCC3)n(C)c2)C(C)C)c1
InChIKey: QCVKIPBEESFZDR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.48, ALogP 4.42, HBA 3, HBD 0, PSA 28.48, QED 0.82
Compound (SMILES): Cc1[nH]c2ccccc2c1[C@H]1CC[C@@H](N2CCN(c3cccc4[nH]ccc34)CC2)CC1
InChIKey: ORDLTNPENGIZSO-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.58, ALogP 5.81, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1[C@H]1CC[C@H](N2CCN(c3cccc4[nH]ccc34)CC2)CC1
InChIKey: ORDLTNPENGIZSO-MEMLXQNLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.58, ALogP 5.81, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): c1cc(N2CCN([C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)c2nc[nH]c2c1
InChIKey: MBJMKBASUQRTPR-KDURUIRLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.54, ALogP 4.89, HBA 3, HBD 2, PSA 50.95, QED 0.52
Compound (SMILES): c1cc(N2CCN([C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)c2nc[nH]c2c1
InChIKey: MBJMKBASUQRTPR-WGSAOQKQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.54, ALogP 4.89, HBA 3, HBD 2, PSA 50.95, QED 0.52
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1
InChIKey: KFESYEBTUKWAGQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.4, ALogP 4.07, HBA 6, HBD 0, PSA 76.62, QED 0.52
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C#N)cc2)n1)c1ccccc1
InChIKey: NQKDGJQNJWBJCI-FQEVSTJZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 6.24, HBA 6, HBD 1, PSA 79.42, QED 0.3
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C#N)cc2)n1
InChIKey: YXTDTSXIGHDYQH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.4, ALogP 4.07, HBA 6, HBD 0, PSA 76.62, QED 0.52
Compound (SMILES): NC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1
InChIKey: TZFULUKBMIXHAF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.41, ALogP 2.88, HBA 6, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WKRHMPKJMUUEFO-OQLLNIDSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 302.29, ALogP 2.02, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): O=c1oc2cc(O)ccc2s1
InChIKey: SLYPOVJCSQHITR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 168.17, ALogP 1.56, HBA 4, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): Cc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: MFFQPYYPGSJIDM-JOCHJYFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 494, ALogP 3.99, HBA 6, HBD 5, PSA 117.27, QED 0.28
Compound (SMILES): CN1CCC(Oc2ccc(CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Br)C1
InChIKey: XESAEBNNDALGPZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 527.29, ALogP 4.84, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1Br
InChIKey: UQUYCTYOXNKVBN-SFHVURJKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 529.31, ALogP 5.09, HBA 4, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OCCN3CCCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: SZQLNXSQHMITIF-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 541.32, ALogP 5.23, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CCF)CC1
InChIKey: JMEZNPNWVKWWOI-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEL cells
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 473.54, ALogP 4.04, HBA 3, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(C2CC2)CC1
InChIKey: YTZHTNOYQFRADU-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEL cells
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 467.56, ALogP 4.23, HBA 3, HBD 1, PSA 47.02, QED 0.72
Compound (SMILES): C/C(=C\C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-JIUSADRUSA-N
Target: Glutamate receptor ionotropic, kainate 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01812
Assay: Binding affinity to rat cloned KA1 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CCNC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: SKMJMOHWBJTKLC-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 557.61, ALogP 3.6, HBA 5, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: ORYRCWITJMCAJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.57, ALogP 4.57, HBA 5, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: PYMUGRVCGWSHJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 389.57, ALogP 4.57, HBA 5, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(C(=O)NCCOc2ccccc2)c1
InChIKey: PYDLUHVKGIBZLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.59, ALogP 4.45, HBA 6, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)NCCOc2ccccc2)cc1
InChIKey: RPYKDZGNYHZISA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.59, ALogP 4.45, HBA 6, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: SHVXUFRACUDDNM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 390.56, ALogP 5.28, HBA 5, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(-c3cnccn3)cc2)c2nc(-c3ccco3)nn12
InChIKey: DOGUWNXVVNWFSX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 423.44, ALogP 3.02, HBA 10, HBD 1, PSA 125.84, QED 0.45
Compound (SMILES): Nc1nc2c(cnn2CCc2cccc(-c3cccnc3)c2)c2nc(-c3ccco3)nn12
InChIKey: AIRHMBDFGCQOLF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 422.45, ALogP 3.62, HBA 9, HBD 1, PSA 112.95, QED 0.45
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(-c3cccnc3)cn2)c2nc(-c3ccco3)nn12
InChIKey: WWSBZIYPSSONBC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 423.44, ALogP 3.02, HBA 10, HBD 1, PSA 125.84, QED 0.45
Compound (SMILES): Cc1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1
InChIKey: FCSLYUBEYDUDTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 410.44, ALogP 3.42, HBA 9, HBD 1, PSA 112.95, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SVGDRRULRBIIRH-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 442.32, ALogP 2.64, HBA 8, HBD 3, PSA 100.63, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NVNAWNZGRGJAAA-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.32, ALogP 2.64, HBA 8, HBD 3, PSA 100.63, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4c(F)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XMOXTNUTUAYRMO-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 425.87, ALogP 2.13, HBA 8, HBD 3, PSA 100.63, QED 0.42
Compound (SMILES): CCN(CC)CCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZZXINSPSKSGPQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.46, ALogP 4.77, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: FPUKGJMTLUQGFZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at muscarinic M5 receptor (unknown origin) by PDSP assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.49, ALogP 5.16, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: CJGNMVAAMQAWEF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 340.45, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(OCCN1CCCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: VXBXQJYNDYKUKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 354.48, ALogP 4.91, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(OCCN1CCOCC1)N1c2ccccc2Sc2ccccc21
InChIKey: ZOQGMRFUDSXPSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.45, ALogP 3.76, HBA 5, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): CSc1ccc(Sc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1
InChIKey: GRQBTYJVQQSMFR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.55, ALogP 3.27, HBA 5, HBD 1, PSA 63.4, QED 0.79
Compound (SMILES): CNCc1cc(NS(C)(=O)=O)ccc1Sc1ccc(SC)cc1
InChIKey: VUQUGOYPDVYZTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.55, ALogP 3.65, HBA 5, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CSc1ccc(Sc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1
InChIKey: WNTGIUMXZUDPIG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.58, ALogP 3.99, HBA 5, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CSc1ccc(Sc2ccc(N(C)S(C)(=O)=O)cc2CN(C)C)cc1
InChIKey: CCLDYFDEDOTWJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.6, ALogP 4.02, HBA 5, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: BKZBLBKUEHCXOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.38, ALogP 3.09, HBA 5, HBD 1, PSA 81.86, QED 0.82
Compound (SMILES): CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: FCXKPNHKJPFYSO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.41, ALogP 3.93, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1cc(C)cc(N(CC2CCCCC2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: OCYUASHDXLVURR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 393.58, ALogP 5.6, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): Cc1cc(C)cc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: ZGUPKATVJOESLB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.53, ALogP 5.22, HBA 3, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): Cc1cc(C)cc(N(Cc2ccc(O)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: MOOJZBBQWIKHKT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.53, ALogP 4.92, HBA 4, HBD 1, PSA 48.71, QED 0.66
Compound (SMILES): Cc1cc(C)cc(N(Cc2ccc(CO)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIKey: UFQDWXYZGWHYFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.55, ALogP 4.71, HBA 4, HBD 1, PSA 48.71, QED 0.63
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: VKQSLUCATGFGKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.37, ALogP 2.94, HBA 5, HBD 0, PSA 71.62, QED 0.64
Compound (SMILES): Cc1nc2c(N3CCN([C@H]4CC[C@@H](c5c[nH]c6ccccc65)CC4)CC3)cccc2[nH]1
InChIKey: HGUJUMWPWRLWAO-BGYRXZFFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 413.57, ALogP 5.2, HBA 3, HBD 2, PSA 50.95, QED 0.49
Compound (SMILES): Cc1nc2c(N3CCN([C@H]4CC[C@H](c5c[nH]c6ccccc65)CC4)CC3)cccc2[nH]1
InChIKey: HGUJUMWPWRLWAO-MXVIHJGJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 413.57, ALogP 5.2, HBA 3, HBD 2, PSA 50.95, QED 0.49
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN([C@H]4CC[C@@H](c5c[nH]c6ccccc65)CC4)CC3)cccc2[nH]1
InChIKey: XZYMEGJUWOQMQM-HDICACEKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 467.54, ALogP 5.91, HBA 3, HBD 2, PSA 50.95, QED 0.39
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN([C@H]4CC[C@H](c5c[nH]c6ccccc65)CC4)CC3)cccc2[nH]1
InChIKey: XZYMEGJUWOQMQM-IYARVYRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.54, ALogP 5.91, HBA 3, HBD 2, PSA 50.95, QED 0.39
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C(N)=O)c2)n1)c1ccccc1
InChIKey: OBKVKNYLHZJZPY-IBGZPJMESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.72, QED 0.3
Compound (SMILES): NC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1
InChIKey: QTYPWOVQOOTRAG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 3.87, HBA 6, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C(N)=O)c2)n1
InChIKey: XMMBXIRLZKDILC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 3.3, HBA 6, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1)c1ccccc1
InChIKey: MNPAZLBCFAZQDR-IBGZPJMESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.72, QED 0.3
Compound (SMILES): COC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: AZFITEALNSCCOH-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.02, ALogP 4.64, HBA 6, HBD 4, PSA 106.27, QED 0.29
Compound (SMILES): COCCOC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: OCNLJCSEDBMGNF-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.08, ALogP 4.66, HBA 7, HBD 4, PSA 115.5, QED 0.21
Compound (SMILES): Cc1cc(N2CCC(OCCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OMEGCBMNQDIBMF-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 538.05, ALogP 4, HBA 7, HBD 5, PSA 126.5, QED 0.22
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OCCN3CCOCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: UDEYPCOEFIQFSS-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 557.32, ALogP 4.47, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OCCN3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: HBOMFIPWJMRXJO-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 556.33, ALogP 4.04, HBA 5, HBD 2, PSA 56.84, QED 0.51
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(O[C@@H]3CCNC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: QDPMXBCJIXLUQB-DLBZAZTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 513.26, ALogP 4.5, HBA 4, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(O[C@H]3CCNC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: QDPMXBCJIXLUQB-IRXDYDNUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.26, ALogP 4.5, HBA 4, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1
InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEL cells
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 459.51, ALogP 3.65, HBA 3, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@@H](F)C1
InChIKey: MYBGWENAVMIGMM-SONWIMMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEL cells
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 459.51, ALogP 3.65, HBA 3, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: OUKOZYKSIXPDSS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.27, ALogP 3.92, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: NOCUMXWDXPREBX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.29, ALogP 4.52, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2C(F)(F)F)CC1
InChIKey: SKIMIJDRZJUATF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.28, ALogP 4.66, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)[C@@H](C)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: TXSIPQBRINKQKK-NWDGAFQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.78, ALogP 4.33, HBA 4, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)C[C@H](C)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HDQIGQYDYRUPRO-TXEJJXNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.78, ALogP 4.33, HBA 4, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): Clc1ccccn1
InChIKey: OKDGRDCXVWSXDC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 113.55, ALogP 1.74, HBA 1, HBD 0, PSA 12.89, QED 0.47
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RHEOWXVRBWQOPC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 409.99, ALogP 5.55, HBA 5, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VFHTZGWIQOHPNI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.04, ALogP 5.09, HBA 6, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VAQCHLOIYHPFNM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.04, ALogP 5.09, HBA 6, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: DPTCMKCWMRUELD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.04, ALogP 5.09, HBA 6, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
InChIKey: POHBVAZCXWBXPA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.62, ALogP 4.45, HBA 7, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): CCc1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1
InChIKey: ZIZUVCJZQRUYKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 424.47, ALogP 3.67, HBA 9, HBD 1, PSA 112.95, QED 0.45
Compound (SMILES): COCCOCc1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1
InChIKey: HOAKHHWOQWLUCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 484.52, ALogP 3.27, HBA 11, HBD 1, PSA 131.41, QED 0.31
Compound (SMILES): COCCOC(C)c1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1
InChIKey: WZJDPQPHKCQBOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.55, ALogP 3.83, HBA 11, HBD 1, PSA 131.41, QED 0.3
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc3nc(CN4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn12
InChIKey: OGOBUCCRRODXQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 495.55, ALogP 2.94, HBA 11, HBD 1, PSA 125.42, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(I)c3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IGVKJACQBVXDTB-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 499.33, ALogP 1.94, HBA 8, HBD 3, PSA 100.63, QED 0.28
Compound (SMILES): O=C(Oc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: FGMRQVNHYGGLSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 319.38, ALogP 5.49, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1ccccc1OC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: GUKIJFIFHIRCFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 333.41, ALogP 5.8, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Cc1cccc(OC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: NSTBBOKFDNCGRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.41, ALogP 5.8, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Cc1ccc(OC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: HXQRAZTUUZVKLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 333.41, ALogP 5.8, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1ccccc1OC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: KQZJYFLCWHHHIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 349.41, ALogP 5.5, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN(C)Cc1cc(C(N)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: MOEZDBSMUWWXGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.33, ALogP 3.54, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(CN(C)C)c1
InChIKey: RMKQQVTXLRWNDV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CN(C)Cc1cc(C(=O)N(C)C)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: WXULFWHQRUUESN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.38, ALogP 4.14, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CN(C)Cc1cc(CNS(C)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: USDWPOAZUSPDGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.44, ALogP 3.49, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: BHLHFOONNXHUKO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.4, ALogP 3.33, HBA 5, HBD 0, PSA 71.62, QED 0.62
Compound (SMILES): CC(C)N(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: URANNUDQUCDZRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.43, ALogP 3.72, HBA 5, HBD 0, PSA 71.62, QED 0.6
Compound (SMILES): Cn1cc(N(CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: VHKZXRZTMAVRKT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.52, ALogP 4.89, HBA 5, HBD 0, PSA 71.62, QED 0.5
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: LNZJMMAGCBQXBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.47, ALogP 4.51, HBA 5, HBD 0, PSA 71.62, QED 0.45
Compound (SMILES): Cn1cc(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: SOIPUKRJUHBHBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.46, ALogP 4.65, HBA 5, HBD 0, PSA 71.62, QED 0.43
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6ncccc56)CC4)CC3)c2c1
InChIKey: ADAZNIZLARWFMJ-TYKWCNGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 428.56, ALogP 5.7, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6ncccc56)CC4)CC3)c2c1
InChIKey: ADAZNIZLARWFMJ-XUTJKUGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.56, ALogP 5.7, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6ncccc56)CC4)CC3)c2c1
InChIKey: XSYQLENYJXPDQA-SZPZYZBQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 435.58, ALogP 5.44, HBA 4, HBD 1, PSA 58.95, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6ncccc56)CC4)CC3)c2c1
InChIKey: XSYQLENYJXPDQA-HZCBDIJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 435.58, ALogP 5.44, HBA 4, HBD 1, PSA 58.95, QED 0.47