lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(CC3CCCCC3)nc2-c2ccc(F)cc2)cc1
InChIKey: KSCDBBDAERUVEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.54, ALogP 5.48, HBA 4, HBD 0, PSA 59.92, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(CN3CCCC3)cc2n2cccc12
InChIKey: PCWMEZNUFYUIRN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 267.33, ALogP 2.38, HBA 3, HBD 1, PSA 40.51, QED 0.77
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)ncn2Cc1cccc(C(=O)O)c1
InChIKey: SMJHABXOBPBANV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 536.42, ALogP 7.45, HBA 6, HBD 1, PSA 90.38, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: UBSHAIHAGGXDAC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.36, ALogP 3.1, HBA 5, HBD 1, PSA 79.2, QED 0.82
Compound (SMILES): CN(C)Cc1ccc2c(c1)[nH]c(=O)c1nccn12
InChIKey: MDSZPICVOVGTHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 242.28, ALogP 1.24, HBA 4, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): O=C1NCc2cc(CN3CCCC3)ccc2-n2cccc21
InChIKey: WTJAUOXRTBSLBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 281.36, ALogP 2.32, HBA 3, HBD 1, PSA 37.27, QED 0.92
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: CMNWDIVNTOBUQU-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.84, ALogP 3.92, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): O=C1C(Cl)=C(NC(Cc2ccccc2)C(=O)O)C(=O)c2ccccc21
InChIKey: AYFLTZYOWGIUKT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused Cdc25B
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 355.78, ALogP 2.8, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CCOCCn1c(=O)c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc21
InChIKey: LSGAVFJHQMPCRJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.49, ALogP 3.47, HBA 7, HBD 1, PSA 78.27, QED 0.56
Compound (SMILES): CN(C)Cc1ccc2c(c1)NC(=O)C1CCCCN21
InChIKey: BZEFDGXWAUOOOF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 259.35, ALogP 2.06, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CN1CC[C@H](N(Cc2ccc(Cl)cc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: AIGXJDUFDDOCJM-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.29, ALogP 4.58, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCS(C)(=O)=O)cc(-c3ccccc3)n2)CC1
InChIKey: IAGNSWHCRLOSBJ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 659.81, ALogP 3.05, HBA 9, HBD 2, PSA 166.52, QED 0.26
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: VBCZYGZLNUHVPO-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 424.48, ALogP 2.93, HBA 8, HBD 3, PSA 122.53, QED 0.39
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(Cl)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: WZJKRAAEQSWXBI-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 433.92, ALogP 3.71, HBA 7, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCCNS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: HBMLSWFKFNOFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 481.62, ALogP 2.86, HBA 5, HBD 3, PSA 97.76, QED 0.26
Compound (SMILES): CC(C)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: AEGBPFWONFOCDE-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.34, ALogP 5.35, HBA 3, HBD 0, PSA 30.27, QED 0.69
Compound (SMILES): Clc1ccc(C[C@H](CNc2cc(NC3CCCCCC3)ncn2)c2cccc(Br)c2)cc1
InChIKey: ZIKVRNXUEJJJCB-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 513.91, ALogP 7.47, HBA 4, HBD 2, PSA 49.84, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: IHYZSXMYVWPMMC-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 609.72, ALogP 3.14, HBA 8, HBD 3, PSA 152.61, QED 0.31
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BMTMPFRLYSCFFW-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 636.79, ALogP 3.75, HBA 8, HBD 3, PSA 158.4, QED 0.26
Compound (SMILES): CNCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIKey: UWXBLHZCFUXXQV-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.96, ALogP 4.67, HBA 6, HBD 2, PSA 81.65, QED 0.44
Compound (SMILES): CCCCC(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1
InChIKey: VPYSGZVNQXLYKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 331.5, ALogP 3.96, HBA 3, HBD 0, PSA 38.13, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C[C@H](C)O1
InChIKey: FSVZPWKXBXPVMH-GASCZTMLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.49, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCNCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIKey: ZDIQYDZTCNQUCJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.98, ALogP 5.06, HBA 6, HBD 2, PSA 81.65, QED 0.39
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: YMIUTDCZOBYWGR-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 544.61, ALogP 3.39, HBA 7, HBD 2, PSA 129.14, QED 0.4
Compound (SMILES): COc1ccc(Cn2c(N3CCC(n4cc(C)cn4)CC3)nc3ccccc32)cc1
InChIKey: PUYPQZLPNDWKQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells at 37 degC by liquid scintillation assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.51, ALogP 4.44, HBA 6, HBD 0, PSA 48.11, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: QBUBIPIOMZYFEI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 428.56, ALogP 5.32, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCC1
InChIKey: ZGDLYYSRXDDQDA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 378.88, ALogP 3.05, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNCCCO)cc1Cl
InChIKey: NNKVMZWWDDPOFU-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.01, ALogP 4.43, HBA 7, HBD 3, PSA 101.88, QED 0.29
Compound (SMILES): CN(C(=O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)C1CCCCCC1
InChIKey: VZFUMZUWJFIKDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.99, ALogP 4.61, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: BQPQSYLPPXUPAF-WIOPSUGQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.64, ALogP 1.91, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: OTTLWNIOFJDSBI-XUZZJYLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.65, ALogP 2.29, HBA 6, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cccc4cnccc34)cc1N2
InChIKey: BOBQYWDGQQZXQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 409.45, ALogP 4.93, HBA 5, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCC(O)C2)cn1
InChIKey: QTKDJHMPFMGJMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.8, ALogP 2.94, HBA 6, HBD 3, PSA 120.16, QED 0.76
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCCN4CCCC4)cc2NC3=O)ccc1O
InChIKey: MYTCKGMYRDHNMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.57, ALogP 4.59, HBA 6, HBD 4, PSA 102.93, QED 0.36
Compound (SMILES): CC(C)(O)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccnc(Nc4ccnc(Cl)c4)c3)cc1N2
InChIKey: VMLJITCVAJIZCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 486.96, ALogP 6.15, HBA 7, HBD 5, PSA 111.2, QED 0.21
Compound (SMILES): NC(=O)c1cc2c(-c3cncc(-c4cccnc4)c3)n[nH]c2s1
InChIKey: CTYCWWILDLCZBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.37, ALogP 2.85, HBA 5, HBD 2, PSA 97.55, QED 0.61
Compound (SMILES): CC1CCC(NCc2ccc3c(c2)Cc2c(-c4ccc(O)cc4)n[nH]c2-3)CC1
InChIKey: UZYWNMNHDXLFCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.5, ALogP 5.02, HBA 3, HBD 3, PSA 60.94, QED 0.47
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl
InChIKey: YHZULYLGPVGRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.73, ALogP 2.79, HBA 5, HBD 2, PSA 85.37, QED 0.91
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(N[C@H]2C[N@]3CC[C@H]2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: MOVBBVMDHIRCTG-IBGZPJMESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.92, ALogP 4.23, HBA 4, HBD 3, PSA 76.81, QED 0.46
Compound (SMILES): COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cncn3C)cc1N2
InChIKey: VHPMIVHLGSAOKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.39, ALogP 3.11, HBA 6, HBD 2, PSA 85.25, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: HYHNNPKOTNCPJU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 404.47, ALogP 6.54, HBA 2, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): Nc1cc2c(cc1Cl)NC(=O)Nc1cncc(n1)OCC/C=C/CO2
InChIKey: DSUIEFJZFWCWOF-OWOJBTEDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 361.79, ALogP 3.07, HBA 6, HBD 3, PSA 111.39, QED 0.49
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: OUIHDYRODZRVIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 481.6, ALogP 5.89, HBA 5, HBD 2, PSA 70.61, QED 0.3
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIKey: QWHHNXRHVDQOJI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.72, ALogP 7.62, HBA 5, HBD 4, PSA 111.38, QED 0.13
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)c1
InChIKey: OMKZLYFGIPRVIT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.72, ALogP 7.62, HBA 5, HBD 4, PSA 111.38, QED 0.13
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIKey: BEFIVNPNOGANIJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 20793 nM (pChEMBL 4.679999828338623)
Descriptors: MW 603.7, ALogP 7.58, HBA 5, HBD 3, PSA 116.42, QED 0.17
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1c(O)ccc2ccccc12
InChIKey: OJVUXNXBEGMXLI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.31, ALogP 2.99, HBA 4, HBD 3, PSA 115.14, QED 0.62
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(=O)NCc1ccc(O)c(O)c1
InChIKey: HYNHGGRFOORNDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.51, ALogP 5.01, HBA 6, HBD 5, PSA 119.92, QED 0.26
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC2CCCCC2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: ILMALXNYOFJYAN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 622.72, ALogP 3.48, HBA 6, HBD 5, PSA 182.21, QED 0.16
Compound (SMILES): N#Cc1ccc(C(=O)O)c(N(C(=O)C(=O)O)c2cccc3ccc(O)cc23)c1
InChIKey: LXJXQJDPVBEYEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.32, ALogP 2.86, HBA 5, HBD 3, PSA 138.93, QED 0.6
Compound (SMILES): COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3n2)ccc1O
InChIKey: INTRLGLZZMHGAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.37, ALogP 3.88, HBA 5, HBD 3, PSA 99.71, QED 0.45
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCC2C[C@@H](O)[C@@H](O)C2)cn1
InChIKey: PVYNMYVSGGFCOU-BWXMKOSVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.83, ALogP 2.16, HBA 7, HBD 4, PSA 140.39, QED 0.6
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2cccs2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: PWTDUBXYYDWONP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 694.76, ALogP 2.9, HBA 8, HBD 6, PSA 219.51, QED 0.09
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: IVLWWVXVWRIXSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 1051.96 nM (pChEMBL 5.980000019073486)
Descriptors: MW 313.4, ALogP 5.44, HBA 2, HBD 0, PSA 22, QED 0.46
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N2CCCCC2)c(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1)NC(C)=O
InChIKey: JDSMCQNNQNCZGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 566.66, ALogP 3.48, HBA 6, HBD 4, PSA 156.35, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(CO)cc2)cc1)NO
InChIKey: XFZNAPXOKXVDAC-BJMVGYQFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 269.3, ALogP 2.36, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): C=COC(=O)Nc1cccc2ccc(N)nc12
InChIKey: LAPUJIXOMDQCOJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.24, ALogP 2.51, HBA 4, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FFZCFFVAAPCHEU-BOXHHOBZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 537.67, ALogP 2.21, HBA 6, HBD 4, PSA 145.45, QED 0.24
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
InChIKey: XPILHZIABLAHQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.51, ALogP 6.53, HBA 3, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: DWQACXURLMKHAH-JTQLQIEISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 473.43, ALogP 3.1, HBA 10, HBD 5, PSA 175.76, QED 0.28
Compound (SMILES): O=C(Cc1ccsc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: CIJDMIDDQAIQKY-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.54, ALogP 3.21, HBA 6, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): CCCn1cc(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
InChIKey: SOZFXCFTBZKTKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 2360.48 nM (pChEMBL 5.630000114440918)
Descriptors: MW 343.43, ALogP 5.44, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccc(OC)cc23)c2ccccc21
InChIKey: IJNSZBAEVYRFCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccc(OC)cc23)c2ccccc21
InChIKey: KYLIHRLLNONWLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 343.43, ALogP 5.44, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): O=C(Cc1ccc2ccccc2n1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: WYOIDQDVBJBJFI-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.56, ALogP 3.69, HBA 6, HBD 4, PSA 103.71, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCC(=Cc3ccc(C(=O)N[C@H](C)c4ccc(Br)cc4)cc3)CC2)c(C)c1
InChIKey: QKZVVUJZNOAYGY-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 517.51, ALogP 7.24, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: QVLOHGHWEYOPHV-XTZNXHDOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 503.46, ALogP 2.46, HBA 11, HBD 6, PSA 195.99, QED 0.22
Compound (SMILES): O=C(Cc1cnccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: XIOPYQYZZSGQJH-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.49, ALogP 1.94, HBA 7, HBD 4, PSA 116.6, QED 0.35
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)c2ccc(CC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: PNGJBFIXTQALCW-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 470.61, ALogP 5.67, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): N=C(N)c1ccc2cc(/C=C(\Cl)c3ccccc3)ccc2c1
InChIKey: ASCHEXJPJSWYSH-WQRHYEAKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.8, ALogP 4.86, HBA 1, HBD 2, PSA 49.87, QED 0.41
Compound (SMILES): CCC(C)/C=C/c1cc(C(=O)OC)cc2ccc(C(=N)N)cc12
InChIKey: COELTHYIHVTKES-AATRIKPKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.4, ALogP 3.97, HBA 3, HBD 2, PSA 76.17, QED 0.5
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(C(=O)O)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: PVRACKIYDISICZ-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 581.68, ALogP 1.91, HBA 7, HBD 5, PSA 182.75, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(N)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZVDYFBUMPGZWSK-ZMBIFBSDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 552.68, ALogP 1.8, HBA 7, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): CCCCc1ccc(C(=O)c2cn(CCC)c3ccccc23)c2ccccc12
InChIKey: XHIXPRIGTFMZHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 342.77 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.51, ALogP 6.78, HBA 2, HBD 0, PSA 22, QED 0.33
Compound (SMILES): CCCCc1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LMIHDKFZOCIOPZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.53, ALogP 3.83, HBA 3, HBD 1, PSA 74.68, QED 0.54
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(CCC(=O)O)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: MMPZEVQJEGAHIU-GNAFDRTKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 609.73, ALogP 2.23, HBA 7, HBD 5, PSA 182.75, QED 0.15
Compound (SMILES): Nc1ccc2ccc(C(=O)NCc3ccccc3)cc2n1
InChIKey: ZSRDQQFKIPTHEP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 2.75, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): c1ccc(OCCCCOc2cccc3cnccc23)cc1
InChIKey: BLKDUHVXYHSFKD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 293.37, ALogP 4.47, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): O=C(O)C1CCC(c2ccccc2)C1
InChIKey: IWOLSKRVZNXDNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
Measurement: IC50 = 98600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 190.24, ALogP 2.65, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCCn1cc(C(=O)c2c(OC)ccc3ccccc23)c2ccccc21
InChIKey: RTGIZGGGWCYGAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 3793.15 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.43, ALogP 5.44, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): CCCCc1ccc(CN(Cc2ccccc2OCC(=O)O)S(C)(=O)=O)cc1
InChIKey: VBBRFPKXFMMYOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 405.52, ALogP 3.45, HBA 4, HBD 1, PSA 83.91, QED 0.62
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/CCc3cccnc3)cc(Br)c2c1
InChIKey: MKLZDVXXZNBUNB-GORDUTHDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.29, ALogP 4.93, HBA 2, HBD 2, PSA 62.76, QED 0.49
Compound (SMILES): C[N+]1(CCCNC(=O)c2cnc3c4c(cccc24)-c2ccccc2C3=O)CCOCC1.[I-]
InChIKey: IEBIWRCDLSHNEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.5, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: KLIXJEYHVBGSAB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.52, ALogP 3.41, HBA 4, HBD 1, PSA 83.91, QED 0.73
Compound (SMILES): CCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: WMJQFJNBLGORJF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.54, ALogP 4.01, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: QQZAPBSSIZZJJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.54, ALogP 3.96, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): Nc1ccc2cc(O)cc(Nc3ncccn3)c2n1
InChIKey: PMZAFUQRXGDEJZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.26, ALogP 2.06, HBA 6, HBD 3, PSA 96.95, QED 0.65
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCCC1.[I-]
InChIKey: DYONUANMQVRPIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.5, ALogP 4.41, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): CC[N+](C)(CC)CCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O.[I-]
InChIKey: ZIJMLTWRMMHQJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.49, ALogP 3.66, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Nc1ccc2cc(NCCc3ccccc3)cc(Nc3ncccn3)c2n1
InChIKey: RWOSYWBJWNWJKX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 4.01, HBA 6, HBD 3, PSA 88.75, QED 0.48
Compound (SMILES): COc1c2ccoc2c(OCCCCOc2ccccc2)c2oc(=O)cc(C)c12
InChIKey: YBCXPJFFTXDYAK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 394.42, ALogP 5.09, HBA 6, HBD 0, PSA 71.04, QED 0.31
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: JONFDFIXMPXTRH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4c(cnn4C)c3)c3ccccc3n2)n1
InChIKey: SBPSWNGBIYLPSD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 366.43, ALogP 4.63, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4ncsc4c3)c3ccccc3n2)n1
InChIKey: AOHITTBIQMSEHG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.45, ALogP 5.35, HBA 6, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(F)cc2)S1
InChIKey: RZKSTKVXQLZHTI-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 239.3, ALogP 2.95, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=C(NCC1CC1)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: YASHLRFPXFLHSZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 13890 nM (pChEMBL 4.860000133514404)
Descriptors: MW 406.53, ALogP 4.01, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4nn[nH]c4c3)c3ccccc3n2)n1
InChIKey: XXWPJNRDUURTHE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 4.02, HBA 6, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: KRZOCBWQKOFXDL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 723.18, ALogP 3.5, HBA 7, HBD 6, PSA 219.51, QED 0.09
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)C1CC1
InChIKey: YLSSZUIMVBZWMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 259.33, ALogP 3.06, HBA 5, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): Cc1cc(-c2ncsc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: KJGRDYKSNMLUEV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.33, ALogP 6.26, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged Bcl-XL (unknown origin) preincubated for 10 mins followed by FITC-labeled Bak BH3 peptide addition measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIKey: VEOASTMCRQMHJT-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 278.4, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1nnc[nH]1
InChIKey: ZSNBHENTECETHE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.3, ALogP 2.01, HBA 5, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cncs1
InChIKey: KSHRMHMHQXJSKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.36, ALogP 3.35, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1
InChIKey: RARIGTIXOLFMAK-APWZRJJASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 296.39, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Br)c1
InChIKey: FQVREDBEJMCMBX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.24, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)c1
InChIKey: VZIOYZFIZGDCDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.34, ALogP 4.92, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCN(CC)C(=S)Nc1sc2c(c1C(=O)O)C(C)CCC2
InChIKey: NSEWXOVGFYEDFR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 326.49, ALogP 3.92, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CN(C(=S)Nc1sc2ccccc2c1C(=O)O)C1CCCCC1
InChIKey: HPSBWWKXGLHHGT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 348.49, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): CC1CCC(NC(=O)c2ccc(C#Cc3ccccc3)nc2)CC1
InChIKey: GBFZVGOUNGVLDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.42, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(NCc1ccco1)c1ccc(C#Cc2ccccc2)nc1
InChIKey: ULVJJZXZCOTFDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 302.33, ALogP 3, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3COC(=O)N(C)C)c2n1
InChIKey: RNHHOFSDZDJQQZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 465.94, ALogP 4.77, HBA 7, HBD 0, PSA 82.37, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H]23)OCO4
InChIKey: IQOBLYMQXROOIM-MYDTUXCISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 443.62
Compound (SMILES): CC1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1
InChIKey: VJMBJKQEFWIYDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.39, ALogP 3.35, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNS(C)(=O)=O)c2n1
InChIKey: AMXRUHFKPMZRML-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.97, ALogP 3.62, HBA 7, HBD 1, PSA 99, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: KBIDIMZFSLGVMV-BUHFOSPRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 590.55, ALogP 7.03, HBA 7, HBD 2, PSA 101.8, QED 0.2
Compound (SMILES): COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: KJVHTJKPBZOBPJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.45, ALogP 4.56, HBA 6, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1OC
InChIKey: MUFYBHIXCJGGTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: UTFVVBSUUOGWKT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 595.6, ALogP 5.76, HBA 7, HBD 3, PSA 128.34, QED 0.21
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIKey: GEPLHYQNKBDVLN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.46, ALogP 1.79, HBA 5, HBD 3, PSA 121.02, QED 0.58