lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1/C=C/C(=O)NO
InChIKey: MYQUBCDSKQTWSB-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.22, ALogP 3.75, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): Cn1cc(/C=C/C(=O)c2c(F)cccc2F)cc1/C=C/C(=O)NO
InChIKey: HGCOAESDMUAKHV-KQQUZDAGSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 332.31, ALogP 2.72, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(F)c(Cl)c2)cc1/C=C/C(=O)NO
InChIKey: REUKHKYCPQUSHC-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 620.87 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.76, ALogP 3.23, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cc3ccccc3o2)cc1/C=C/C(=O)NO
InChIKey: IUHSUJCHQCVUNV-CDJQDVQCSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 59020.11 nM (pChEMBL 4.230000019073486)
Descriptors: MW 336.35, ALogP 3.19, HBA 5, HBD 2, PSA 84.47, QED 0.32
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1/C=C/C(=O)NO
InChIKey: JUSNANJJKSQWAE-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 21281.39 nM (pChEMBL 4.670000076293945)
Descriptors: MW 365.22, ALogP 3.75, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): Cn1cc(/C=C2\CCc3ccccc3C2=O)cc1/C=C/C(=O)NO
InChIKey: NHSWXSIIRMRJSJ-RQADFKIXSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 807.24 nM (pChEMBL 6.090000152587891)
Descriptors: MW 322.36, ALogP 2.76, HBA 4, HBD 2, PSA 71.33, QED 0.52
Compound (SMILES): Cn1cc(/C=C2\CCCc3ccccc3C2=O)cc1/C=C/C(=O)NO
InChIKey: UNTGEYXCBWKJOM-AKYRVGECSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.39, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1/C=C/C(=O)NO
InChIKey: USZQNGSQWHZMSE-XIIDOLPRSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 510.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.36, ALogP 2.21, HBA 6, HBD 2, PSA 89.79, QED 0.37
Compound (SMILES): CC(C)N(CCCCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: SDBSHOSAZVYBRD-NWDGAFQWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 2004.47 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.39, ALogP 0.32, HBA 4, HBD 3, PSA 107.1, QED 0.59
Compound (SMILES): CC(C)N(CCCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: YUKRHGUNODFUCU-WDEREUQCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.37, ALogP 0.42, HBA 4, HBD 3, PSA 124.17, QED 0.58
Compound (SMILES): CC(C)N(CCc1ccccn1)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: JACWYSASPWFQBF-UONOGXRCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.39, ALogP 0.8, HBA 4, HBD 2, PSA 99.76, QED 0.84
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
InChIKey: MIURWHKJMYMLCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: MST1/MST2 Biochemical LanthaScreen Eu Kinase Binding Assay: MST1 and MST2 biochemical LanthaScreen Eu Kinase Binding Assay was based on the binding and displacement of kinase tracer to the kinase of interest. Compounds in 1000×DMSO stock solution was dispensed using automated dispensing system (Labcyte) to 384 well Corning Microplate at 15 nL, 5 uL of Kinase buffer A was added to each well. Plates were shaken and incubated for 1 min to ensure well dissolution of compounds. Kinase/Antibody mixture was added at a final concentration of 5 nM and 2 nM and kinase tracer 222 solution at a final concentration of 100 nM in a total volume of 20 uL. Plates were incubated for 1.5 hrs in dark at room temperature and assay plates were scanned on Envision plate reader with excitation: 340 nM and kinase Tracer Emission at 665 nM.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 559.07, ALogP 6.16, HBA 8, HBD 2, PSA 112.4, QED 0.21
Compound (SMILES): CC(C)N(CCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: HMIIBNQIZSBHLN-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 2103.78 nM (pChEMBL 5.679999828338623)
Descriptors: MW 273.33, ALogP -0.46, HBA 4, HBD 3, PSA 107.1, QED 0.63
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1c(Cl)ccc(F)c1Cl
InChIKey: SZSQAKDNRSCZOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 436.32, ALogP 4.48, HBA 6, HBD 2, PSA 77.99, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met by cellular assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
InChIKey: LPRLDRXGWKXRMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Decrease in ALK phosphorylation in human SUDHL1 cells after 4 hrs
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): c1cc(-c2cccs2)nc(-c2cccs2)c1
InChIKey: LCLYDMCIQMLZFX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 243.36, ALogP 4.54, HBA 3, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): [O-][S+]1CC(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C(O)C1
InChIKey: ZCFDZGVJJBUOOF-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 344.38, ALogP -4.58, HBA 9, HBD 8, PSA 184.9, QED 0.2
Compound (SMILES): CCN(CC)CCOc1cccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)c1
InChIKey: VQZOFFVCEALYHF-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.62, ALogP 3.11, HBA 6, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(O)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: DMJCWMNMPJOWMW-NSHDSACASA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 360.44, ALogP 2.09, HBA 5, HBD 5, PSA 116.48, QED 0.57
Compound (SMILES): NC(=O)Nc1sc(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: QMTYJSSGHPNPDY-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: OCLKNWCGOVQNMO-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(Cl)cc3)cc2)ccc1C(=O)O
InChIKey: IPWOIVBUCSDYFW-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.97, ALogP 5.36, HBA 4, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(F)c3)cc2)ccc1C(=O)O
InChIKey: AQZDSTWRVHDELC-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.51, ALogP 4.84, HBA 4, HBD 3, PSA 78.79, QED 0.4
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(O)c3)cc2)ccc1C(=O)O
InChIKey: ZZHQCHNBDNTJMG-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.52, ALogP 4.41, HBA 5, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIKey: AQQKEFJPLRCHQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-499 from human ERG channel in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.44, ALogP 3.82, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): CC(C)NC(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: CCBGUQREWCXYKL-RBBKRZOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 367.54, ALogP 3.78, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: CWGBGDPQPQTQBG-XUZZJYLKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 393.58, ALogP 4.31, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: IBVHHWGLHMFPKH-PZJWPPBQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.51, ALogP 3.34, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(N1CCOCC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: LOACPKRUHJBSKN-JTHBVZDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 395.55, ALogP 3.11, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: YITYYVMGNRMBSO-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 360.52, ALogP 2.62, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: UBDCHKXSBGAGNJ-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 232.33, ALogP 1.9, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIKey: WMTZTXQJZSAPGO-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(C)c2C1
InChIKey: KMJHOPHIQOKJAB-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: MMZVCOZOFNZWBM-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN(c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: IDIDEYRZOFOYLT-NSGJQZOKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.64, ALogP 6.43, HBA 5, HBD 1, PSA 122.12, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UPEOODADRHGIFQ-OGAWKEOBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 836.99, ALogP 3.3, HBA 9, HBD 8, PSA 248.94, QED 0.07
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2C(=O)O)c1
InChIKey: YBYTVJPRGHOHDZ-NSOVKSMOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 572.66, ALogP 3.52, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: LNXGXUXEWRYUPG-JDXGNMNLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 586.69, ALogP 3.45, HBA 6, HBD 5, PSA 162.06, QED 0.23
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2C(=O)O)c1
InChIKey: DAPDWHJNYDDYTO-VMPREFPWSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 586.69, ALogP 4.06, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: WHIURHWGVIUMOD-KYJUHHDHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 600.72, ALogP 3.99, HBA 6, HBD 5, PSA 162.06, QED 0.2
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](CC(C)C)C(=O)NCc2ccccc2C(=O)O)c1
InChIKey: BBNDCQRGQPKCMU-KYJUHHDHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 602.73, ALogP 4.6, HBA 6, HBD 6, PSA 170.85, QED 0.15
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](CC(C)C)C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: CCNODNAVGZNWLA-CONSDPRKSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 616.76, ALogP 4.53, HBA 6, HBD 6, PSA 170.85, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)NCc1ccccc1C(=O)O
InChIKey: BYFLMWCNPHKMKZ-YMUMJAELSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 588.71, ALogP 4.06, HBA 6, HBD 6, PSA 170.85, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)NCc1ccccc1CC(=O)O
InChIKey: QYODAZQUNPNFRP-VHOLSGDPSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 602.73, ALogP 3.99, HBA 6, HBD 6, PSA 170.85, QED 0.16
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@H](C(=O)NCc2ccccc2C(=O)O)[C@H](C)CC)c1
InChIKey: SPOSHEPUWKQRMB-RIGQTMPJSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 602.73, ALogP 4.6, HBA 6, HBD 6, PSA 170.85, QED 0.15
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@H](C(=O)NCc2ccccc2CC(=O)O)[C@H](C)CC)c1
InChIKey: SPPINDVOIFWTKM-UBUDTRSQSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 616.76, ALogP 4.53, HBA 6, HBD 6, PSA 170.85, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(N)cc(Cc2ccc(O)cc2)c1)C(=O)NCc1ccccc1CC(=O)O
InChIKey: ICAOSNPQNLVFDW-CLYVBNDRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 503.6, ALogP 3.65, HBA 5, HBD 5, PSA 141.75, QED 0.25
Compound (SMILES): Cc1cnc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: VKHRKRHXPXOULC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 415.46, ALogP 2.08, HBA 10, HBD 1, PSA 116.19, QED 0.47
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: GKUGZHJDSRCEKG-APNLASKRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 639.86, ALogP 2.76, HBA 7, HBD 5, PSA 153.86, QED 0.24
Compound (SMILES): CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: PITLJSCJQDTWGC-APNLASKRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 653.89, ALogP 3.15, HBA 7, HBD 5, PSA 153.86, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: QYKYACJJBYHVHC-WQOITCGXSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 681.9, ALogP 2.94, HBA 7, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): NC(=O)Nc1sc(-c2cccc(Cl)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: PZPQGJALDKOXRC-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 378.88, ALogP 3.04, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): NC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIKey: MHOIBBKKSNCHEP-CAOOACKPSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 343.37, ALogP 1.21, HBA 6, HBD 2, PSA 112.61, QED 0.31
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: GLLHCTWOTAUGQC-ZSFQTYJUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.89, ALogP 5.87, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(-c4ccc(F)cc4)no2)N3C)cc1.Cl
InChIKey: DECJIAJUQYVNQV-KHQMHLGISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.48, ALogP 5.52, HBA 3, HBD 0, PSA 29.27, QED 0.6
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccc(Cl)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: DQRDMGPCIADVBP-ZSFQTYJUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 413.35, ALogP 6.38, HBA 3, HBD 0, PSA 29.27, QED 0.5
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1.Cl
InChIKey: GDSLVFLGCFUFPN-KHQMHLGISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1noc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)c1-c1ccc(F)cc1.Cl
InChIKey: JUFVWXGWKDEQTH-RRIHMMEISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.92, ALogP 6.18, HBA 3, HBD 0, PSA 29.27, QED 0.52
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2onc(C)c2-c2ccc(F)cc2)N3C)cc1.Cl
InChIKey: YVGUKIACEDKFHT-LIAHKDQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.5, ALogP 5.83, HBA 3, HBD 0, PSA 29.27, QED 0.56
Compound (SMILES): Cc1noc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)c1-c1ccc(Cl)cc1.Cl
InChIKey: PEUIEZIOUGCTOJ-RRIHMMEISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.38, ALogP 6.69, HBA 3, HBD 0, PSA 29.27, QED 0.47
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
InChIKey: XJQYLEOYVGHTNH-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.63, ALogP 4.08, HBA 6, HBD 4, PSA 124.96, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4ccnn4c3N)cc2)c1
InChIKey: QQKMHMVISILPIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.41, ALogP 3.93, HBA 5, HBD 3, PSA 97.34, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: VBXMCGBIQBYBGF-RBBKRZOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.58, ALogP 3.4, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cnc23)cn1
InChIKey: AOYIJCJRPUFKNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.47, ALogP 5.79, HBA 6, HBD 3, PSA 102.27, QED 0.27
Compound (SMILES): Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5ccc(F)c(C(F)(F)F)c5)cc4)cnc23)cn1
InChIKey: GDANLBAQSDJCMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.47, ALogP 5.79, HBA 6, HBD 3, PSA 102.27, QED 0.27
Compound (SMILES): Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)cnc23)cn1
InChIKey: CQNQMHOGZFHERM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.47, ALogP 4.77, HBA 6, HBD 3, PSA 102.27, QED 0.37
Compound (SMILES): COc1cccc(C(CN2CCN(C)CC2)C2(O)CCCCC2)c1.Cl.Cl
InChIKey: JHIFTPLQHSGJLO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.49, ALogP 2.72, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): COc1cccc(C(CN2CCNCC2)C2(O)CCCCC2)c1.Cl.Cl
InChIKey: ZASZYPPXOGNZRV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 318.46, ALogP 2.38, HBA 4, HBD 2, PSA 44.73, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: RITKUWAOEQBXTJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CN1CCN(CC(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: DJVJRXDBDBMWFD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CN1CCN(C[C@@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: DJVJRXDBDBMWFD-NTEVMMBTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 3474 nM (pChEMBL 5.460000038146973)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CN1CCN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: DJVJRXDBDBMWFD-JPKZNVRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1
InChIKey: RMXOOIQDPYAURR-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: JZWUKILTKYJLCN-XEGCMXMBSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 526.49, ALogP 5.17, HBA 6, HBD 3, PSA 124.35, QED 0.27
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: STMBLQPMWPNNIU-SANMLTNESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.57, ALogP 3.46, HBA 5, HBD 5, PSA 141.75, QED 0.3
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: DPAAUEPPOCISDU-WABYMJCHSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 695.93, ALogP 3.33, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: NUPNJOCQHCUWOZ-LYTRPQFFSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 709.95, ALogP 3.72, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: MQQHNXWWUBHNRY-LYTRPQFFSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 protease L40I mutant by fluorimetric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 723.98, ALogP 4.11, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2CC2)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: MDDJIKIYQOCBRC-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 707.94, ALogP 3.33, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: BIDLIRSOOKVWEA-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 709.95, ALogP 3.57, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: UOIGIXDMRMWLCT-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 723.98, ALogP 3.96, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: RAPPOLGHPMJHJX-VYIXFUBHSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 101.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 723.98, ALogP 3.96, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIKey: IZMZEMAKFSYLMD-KHQMHLGISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
InChIKey: OAUPYPVBPTVZBM-CQMVAQQKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 372.51, ALogP 5.69, HBA 3, HBD 0, PSA 29.27, QED 0.59
Compound (SMILES): COc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIKey: CURALKDCIXHBQR-JTDONDQYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): COc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
InChIKey: GRQJWLQCSDAJSU-MFYZWQBTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2onc(C)c2-c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: WVFLQQCCAZKCGK-LIAHKDQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.96, ALogP 6.35, HBA 3, HBD 0, PSA 29.27, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IIVGYQYUSCHDRA-LIAHKDQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 406.96, ALogP 6.35, HBA 3, HBD 0, PSA 29.27, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1.Cl
InChIKey: ZLNPNQNLLKIKSH-FOYRJYEQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 386.54, ALogP 6, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: OPHKAGKHRDCCTP-DPYJAVKESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.96, ALogP 6.05, HBA 4, HBD 0, PSA 38.5, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccccc5)cnn4c3N)cc2)c1
InChIKey: OJUHSURIXVQRNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.5, ALogP 5.6, HBA 5, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C)nc4ccnn4c3N)cc2)c1
InChIKey: ODDHCKUJIFUMQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.43, ALogP 4.24, HBA 5, HBD 3, PSA 97.34, QED 0.5
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nc2ccc(Cl)cn12
InChIKey: KVXKOOFISWGJCJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro 5-4864 from peripheral benzodiazepine receptor in rat kidney membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 403.89, ALogP 4.41, HBA 4, HBD 0, PSA 46.84, QED 0.56
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCCF)cc2)nc2ccc(Cl)cn12
InChIKey: YFXIZOLPHFYYMF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro 5-4864 from peripheral benzodiazepine receptor in rat kidney membrane
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 417.91, ALogP 4.8, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: FLZZFWBNYJNHMY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro 5-4864 from peripheral benzodiazepine receptor in rat kidney membrane
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 398.48, ALogP 3.77, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: MDSWWISMWYFQEL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro 5-4864 from peripheral benzodiazepine receptor in rat kidney membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.51, ALogP 4.16, HBA 5, HBD 0, PSA 59.73, QED 0.5
Compound (SMILES): CN1CCN(CC(c2ccc(F)cc2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: IWYMWKSOTYKSEE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 320.45, ALogP 2.85, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2ccc(F)cc2)CCCCC1
InChIKey: QHIKEMVZWMXQMI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.42, ALogP 2.51, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): CN1CCN(CC(c2cccc(F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: WZTBYHQYXSTVTK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.45, ALogP 2.85, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(F)c2)CCCCC1
InChIKey: SYEDLPTWFRUJMC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 306.42, ALogP 2.51, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1
InChIKey: XQNGYGNOPUIZQG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.43, ALogP 3.27, HBA 4, HBD 2, PSA 44.73, QED 0.83
Compound (SMILES): Cl.Cl.OC1([C@@H](CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1
InChIKey: XQNGYGNOPUIZQG-RMRYJAPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.43, ALogP 3.27, HBA 4, HBD 2, PSA 44.73, QED 0.83
Compound (SMILES): Cl.Cl.OC1([C@H](CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1
InChIKey: XQNGYGNOPUIZQG-ZEECNFPPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.43, ALogP 3.27, HBA 4, HBD 2, PSA 44.73, QED 0.83
Compound (SMILES): CN1CCN(CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: PXVMYRXIGXGAFB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 370.46, ALogP 3.73, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: JLLXWYHRIUISMQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 356.43, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): C[C@@H](Nc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1
InChIKey: JMYNJBLTMDPNKZ-VFNWGFHPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH1 in RBL cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 427.51, ALogP 4.01, HBA 6, HBD 4, PSA 127.15, QED 0.35
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1
InChIKey: PRXKOSDZXVMTAK-VFNWGFHPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH1 in RBL cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 428.49, ALogP 3.97, HBA 6, HBD 3, PSA 124.35, QED 0.41
Compound (SMILES): Nc1nc(OC(c2ccc3ccccc3c2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: UWSJNTAQMVFLHD-YDNXMHBPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH1 in RBL cells assessed as inhibition of serotonin biosynthesis
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 482.46, ALogP 4.52, HBA 6, HBD 3, PSA 124.35, QED 0.35
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: MZBVMTJFZZINAF-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 378.89, ALogP 3.04, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: BKBOPZCRBCJLJD-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 358.47, ALogP 2.7, HBA 4, HBD 4, PSA 96.25, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: MNFQKQFALPLTFJ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.45, ALogP 2.26, HBA 5, HBD 4, PSA 120.04, QED 0.66
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: UDSXVNXEFKMNPJ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14519
Assay: Inhibition of Cdk1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.44, ALogP 3.41, HBA 4, HBD 4, PSA 96.25, QED 0.62
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)O
InChIKey: FBNLQTLDGXMFSU-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 4.29, HBA 5, HBD 4, PSA 104.81, QED 0.28
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)O
InChIKey: AUGGMUVNPWIEHR-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 4.29, HBA 5, HBD 4, PSA 104.81, QED 0.28
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
InChIKey: XSYODGSTDUWSRP-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.63, ALogP 3.78, HBA 7, HBD 5, PSA 145.19, QED 0.18