lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CCC(=O)OCC)cccn12
InChIKey: OYPGLVDFSJQDQY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 513.04, ALogP 5.13, HBA 6, HBD 1, PSA 93.01, QED 0.34
Compound (SMILES): CCCN(CCCCn1ccc2c(F)cccc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: FZGWFYACOMWHSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2cc(F)ccc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UVAUNLUVSFGRMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2ccc(F)cc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JDYYDLOQTJPFPM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2cccc(F)c21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: BJKBVFNZRMPFPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): Br.Cc1cccc(-c2c(O)c(O)cc3c2CCNCC3c2ccccc2)c1
InChIKey: ACVFFLLCEGYOOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 345.44, ALogP 4.35, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): Br.Oc1cc2c(c(-c3ccc4ccccc4c3)c1O)CCNCC2c1ccccc1
InChIKey: HPGVTZSRTOLFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.48, ALogP 5.2, HBA 3, HBD 3, PSA 52.49, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1cnns1
InChIKey: HFCYZXMHUIHAQI-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 220.26, ALogP 2.18, HBA 4, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): COCCNC(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: JBMXBXFCHWLZSC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.36, ALogP 0.13, HBA 7, HBD 3, PSA 127.92, QED 0.55
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2c1nc(O)n2Cc1cccc(CP(=O)(O)O)c1
InChIKey: FCMPRTNWZDHSNH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.4, ALogP 2.45, HBA 8, HBD 5, PSA 159.41, QED 0.27
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3c(F)cccc31)CC1CC1)CO2
InChIKey: RGWFYUYDDNFMLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2
InChIKey: GGBVFZYNEIARBB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2
InChIKey: RTBRYAGVXCGXOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cccc(F)c31)CC1CC1)CO2
InChIKey: CDFCDFGLNNVGET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): Br.Cc1cccc(-c2c(O)c(O)cc3c2CCN(C)CC3c2cccc(C)c2)c1
InChIKey: WKXBRVOJFDBSLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 373.5, ALogP 5, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3-c2ccc3ccccc3c2)c1
InChIKey: LWWHHIDFSNZETQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.53, ALogP 5.85, HBA 3, HBD 2, PSA 43.7, QED 0.41
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: VKZPUEKTTUNOAC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 4.09, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCN(C3CCCC3)CC2)cc1
InChIKey: RHHOWYRSSYGDGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cn1
InChIKey: QATLAOQMVQMMNA-BHGWPJFGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.33, ALogP 4.43, HBA 4, HBD 1, PSA 67.49, QED 0.54
Compound (SMILES): CN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IOQHKVXGXHYAJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.49, ALogP 3.45, HBA 6, HBD 2, PSA 134.11, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: YAZDYWJYFOMTQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.95, ALogP 3.97, HBA 6, HBD 2, PSA 134.11, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(NCCCN)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: IMQAXTSZPBVLKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.43, ALogP 1.35, HBA 9, HBD 4, PSA 141.82, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3O)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XQBGYUQLHOJLQM-JKSUJKDBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.48, ALogP 2.3, HBA 9, HBD 4, PSA 136.03, QED 0.45
Compound (SMILES): COCCOc1nc(N)c2nc(S)n(Cc3cccc(CP(C)(=O)O)c3)c2n1
InChIKey: UTMHSCRYHINWDI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC cells assessed as stimulation of interferon release
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.44, ALogP 2.17, HBA 9, HBD 3, PSA 125.38, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)C1COc2ccccc2O1
InChIKey: WFRVZENQQASYRN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 55 mins
Measurement: IC50 = 6436 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.36, ALogP 3.53, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2c[nH]cn2)cc1)C1COc2ccccc2O1
InChIKey: ZCAQGEOLBJBISN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 55 mins
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.34, ALogP 2.86, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1
InChIKey: VGRBFVDNFGSMNW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 55 mins
Measurement: IC50 = 8819 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.36, ALogP 2.86, HBA 5, HBD 2, PSA 85.47, QED 0.75
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1
InChIKey: OQWZIAVXCYIZNN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.46, ALogP 2.8, HBA 6, HBD 2, PSA 88.71, QED 0.63
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3c(F)cccc31)C1CCC1)CO2
InChIKey: YMDLBNGECVYLRP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2
InChIKey: MRAMSUSGNRFHDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2
InChIKey: SSFDPERWQHCWII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cccc(F)c31)C1CCC1)CO2
InChIKey: PYLFJHQGWYOKKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCCN(C3CCC3)CC2)cc1
InChIKey: QILACADJNNDLKC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.53, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCCN(C3CCCC3)CC2)cc1
InChIKey: UYLPCDWAUMDYPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 417.55, ALogP 4.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCC(N3CCCC3)C2)cc1
InChIKey: RWNXKETUEWVUIP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 389.5, ALogP 4.09, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
InChIKey: XYZNJJAFIUQYLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 402.48, ALogP 1.85, HBA 8, HBD 2, PSA 111.03, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cn1
InChIKey: IKOGHFWBOWBGFE-SRZZPIQSSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.78, ALogP 4.07, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc3c(c2)nc(NC(=O)c2ccc(C#N)cc2)n3CCC(N)=O)cc1
InChIKey: GKLXUBYGZISONL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 480.53, ALogP 3.62, HBA 6, HBD 2, PSA 134.11, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N(C)c2ccc3c(c2)nc(NC(=O)c2ccc(C#N)cc2)n3CCC(N)=O)cc1
InChIKey: QVNRUMIEALUOHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.53, ALogP 3.32, HBA 7, HBD 2, PSA 143.34, QED 0.38
Compound (SMILES): CN(C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: JMGKVLRBHUHFFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.5, ALogP 4.21, HBA 7, HBD 2, PSA 143.34, QED 0.34
Compound (SMILES): CN(C(=O)c1cccnc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: VKRCGESNHINTGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 467.49, ALogP 2.71, HBA 7, HBD 2, PSA 147, QED 0.43
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1ccnc1
InChIKey: DAMJBUUVVWRAQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 509.61, ALogP 4.99, HBA 7, HBD 1, PSA 108.84, QED 0.36
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: DVAXQAPODFQWRX-HOTGVXAUSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 2.27, HBA 9, HBD 4, PSA 141.82, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: DVAXQAPODFQWRX-CVEARBPZSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.49, ALogP 2.27, HBA 9, HBD 4, PSA 141.82, QED 0.45
Compound (SMILES): CCOC(=O)N1CC(N)=Nc2ccccc2C1
InChIKey: KSPYSBGOHKNAHP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human PBMC cells assessed as TNFalpha level by ELISA
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 1.65, HBA 4, HBD 1, PSA 67.92, QED 0.8
Compound (SMILES): CCN(CC)C(=O)N1CC(N)=Nc2ccccc2C1
InChIKey: ZGUWVOMFPNBEOK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human PBMC cells assessed as TNFalpha level by ELISA
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 260.34, ALogP 1.95, HBA 3, HBD 1, PSA 61.93, QED 0.88
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](N)Cc1ccccc1
InChIKey: DOYRSNGXUKTQCJ-DZUOILHNSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.75, ALogP 7.29, HBA 5, HBD 1, PSA 78.62, QED 0.14
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of methicillin-resistant Staphylococcus aureus DHFR F98Y mutant
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc(-c2ccccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: USMIUYUTXWJTSL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: HRBJVYYIBYQKRV-TYZXPVIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.45, ALogP 3.24, HBA 3, HBD 3, PSA 80.14, QED 0.62
Compound (SMILES): CCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UFSULTLEIKMZQU-OMOCHNIRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 180.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 453.53, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(O[C@H]2CC[C@@H](N3CCCC3)CC2)cc1
InChIKey: OXYRVSPLWYNARN-TYKWCNGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.53, ALogP 4.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: HOYKNPXNYUOCRM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of human histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CCn1c(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)cnc1C
InChIKey: KVJXNCXRESCVKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.51, ALogP 2.34, HBA 8, HBD 2, PSA 111.03, QED 0.52
Compound (SMILES): COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1
InChIKey: CHCQXFQJHTYEHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 442.55, ALogP 2.99, HBA 8, HBD 1, PSA 102.24, QED 0.54
Compound (SMILES): CN(C(=O)c1ccncc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: OIRRXAJVSBXTIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.49, ALogP 2.71, HBA 7, HBD 2, PSA 147, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O
InChIKey: NWUSHDACDTZXCD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.49, ALogP 3.44, HBA 5, HBD 2, PSA 110.32, QED 0.46
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: JHBYRHQSNOLZKK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.94, ALogP 4.09, HBA 5, HBD 2, PSA 110.32, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)ccc1C#N
InChIKey: BEYXTEAJDUMVTG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.53, ALogP 3.62, HBA 6, HBD 2, PSA 134.11, QED 0.42
Compound (SMILES): COc1ccccc1Nc1nc(N[C@H]2CCCC[C@H]2N)n2ccnc2c1C(N)=O
InChIKey: QOLVVSMHPZMZGR-OLZOCXBDSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.26, HBA 8, HBD 4, PSA 132.59, QED 0.5
Compound (SMILES): COc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)c1
InChIKey: QTQUGUWDCMAQRW-CABCVRRESA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.47, ALogP 2.26, HBA 8, HBD 4, PSA 132.59, QED 0.5
Compound (SMILES): COc1ccc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc1
InChIKey: DVIGASXUWCPKAT-CABCVRRESA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.47, ALogP 2.26, HBA 8, HBD 4, PSA 132.59, QED 0.5
Compound (SMILES): Nc1ccccc1Oc1ccc2c(N)nsc2c1
InChIKey: HQCTTYOADNAJJR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC cells assessed as suppression of LPS-induced cytokine upregulation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 257.32, ALogP 3.25, HBA 5, HBD 2, PSA 74.16, QED 0.69
Compound (SMILES): CCCCCCCCCCC[C@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIKey: RSOUWOFYULUWNE-ACRUOGEOSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.58, ALogP 6.17, HBA 3, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-NFGXINMFSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: QPHIZYHQRDPNLA-DZUOILHNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.85, ALogP 8.66, HBA 6, HBD 1, PSA 90.93, QED 0.08
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: OITCZADOYPEICM-YRCZKMHPSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 601.87, ALogP 9.06, HBA 6, HBD 1, PSA 90.93, QED 0.07
Compound (SMILES): COc1cc(-c2c(C)cccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: XZXVRKHUCSXVBM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1cc(-c2c(C(C)C)cccc2C(C)C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: VOTVRUAOKKCDKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1C
InChIKey: GWGFEUVZNZOACY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C
InChIKey: NUZPENCTXJLJCY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)CC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: RBRHSYULRVRCBX-UHUGOGIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 465.54, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: WEWGUJCUGQFYMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: OTYSUGYIRNYCSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1nc2c(F)cccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: UORRYEIKTKCPBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1nc2cc(F)c(F)cc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CVVBOEYFLVYBMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.48, ALogP 4.37, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c(C)nc(C)n3C)n2)cc1
InChIKey: LGCAIPXMWBZXAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 416.51, ALogP 2.16, HBA 8, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Cc4ccccc4)cc3)n2)n1C(C)C
InChIKey: RAUORSGJEKKDRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.56, ALogP 4.95, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)nc1)n2CCC(N)=O
InChIKey: IFYQRVUSDKCLSD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.49, ALogP 2.71, HBA 7, HBD 2, PSA 147, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)s1)n2CCC(N)=O
InChIKey: QAFHWLBRECIPAC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.53, ALogP 3.37, HBA 7, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: ILVXQPRFMVXZRH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK by DELPHIA
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.52, ALogP 3.5, HBA 6, HBD 2, PSA 110.32, QED 0.45
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O
InChIKey: XHDJLFMWGGDHMB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.44, ALogP 2.43, HBA 7, HBD 2, PSA 136.35, QED 0.46
Compound (SMILES): NC(=O)c1c(Nc2cc(F)cc(F)c2)nc(N[C@H]2CCCC[C@H]2N)n2ccnc12
InChIKey: WTBBLBQFQMOQBJ-KGLIPLIRSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 401.42, ALogP 2.53, HBA 7, HBD 4, PSA 123.36, QED 0.52
Compound (SMILES): Cc1cc(C)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)c1
InChIKey: XAZBDQHARDGYFI-CVEARBPZSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.5, ALogP 2.87, HBA 7, HBD 4, PSA 123.36, QED 0.53
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: UCDYGVBDFHZXEE-RTWAWAEBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.59, ALogP 3.94, HBA 9, HBD 4, PSA 141.82, QED 0.28
Compound (SMILES): COc1cc(Nc2nc(NCC(C)(C)N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: VTOIZTHVLKSUOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.55, ALogP 3.41, HBA 9, HBD 4, PSA 141.82, QED 0.29
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](N)CC(C)C
InChIKey: GIETWVLMMDTRGZ-CQJMVLFOSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 467.74, ALogP 7.09, HBA 5, HBD 1, PSA 78.62, QED 0.14
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: OITCZADOYPEICM-SSNHPIBPSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 601.87, ALogP 9.06, HBA 6, HBD 1, PSA 90.93, QED 0.07
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCC(C)C
InChIKey: CXHBRYSNTUYIQW-GSDHBNRESA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.72, ALogP 8.16, HBA 4, HBD 0, PSA 52.6, QED 0.13
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O
InChIKey: ANPULBVRORHAGO-VABKMULXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.64, ALogP 5.47, HBA 5, HBD 1, PSA 81.7, QED 0.15
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC(C)=O
InChIKey: VSAGFURGDFIYMO-HJOGWXRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.66, ALogP 5.86, HBA 5, HBD 1, PSA 81.7, QED 0.18
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C(C)C)cccc1C(C)C
InChIKey: NQBNSJKYKJECKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cccc(O)c2)C1=O
InChIKey: GWSKKPNVTXFJFH-BOPFTXTBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.56
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(=O)NC)c2C1
InChIKey: VZLIWDYGGZDESG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 441.52, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(=O)NC)c2C1
InChIKey: VZLIWDYGGZDESG-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.52, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: FTFDKAXJKYPQQO-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 409.51, ALogP 4.05, HBA 3, HBD 2, PSA 71.35, QED 0.59
Compound (SMILES): CC(C)CNC(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O
InChIKey: FRKIIAMJXUEZSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 400.28, ALogP 3.53, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): NC(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O
InChIKey: OTKCGYHRNLGGRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 94500 nM (pChEMBL 4.025000095367432)
Descriptors: MW 344.17, ALogP 2.25, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CC(=O)c1cccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)c1
InChIKey: WNFMCQZGMTVKOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.49, ALogP 4.39, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): Cc1nc2cccc(Cl)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZPIMWSOPZFAUBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.94, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: KNNGVEADJXGLTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.94, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: QYRGRVKWHSOLAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 423.94, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2c(Cl)cccc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SVGSNZOKYBSPDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.94, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: WBPFBRSQEAARNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.52, ALogP 3.39, HBA 8, HBD 1, PSA 99, QED 0.6
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CC4CCCO4)cc3)n2)n1C(C)C
InChIKey: VELBXKDYGYBFSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.56, ALogP 3.93, HBA 8, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C(C)C
InChIKey: YXXLSGQPJORXAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.59, ALogP 3.7, HBA 8, HBD 1, PSA 93.01, QED 0.54
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN4CCOCC4)cc3)n2)n1C(C)C
InChIKey: XIXCDPUONOFFOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.63, ALogP 3.47, HBA 9, HBD 1, PSA 102.24, QED 0.49