lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: POJGZHZSQVZDGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells assessed as inhibition of pRb Ser780 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.58, ALogP 4.93, HBA 6, HBD 1, PSA 78.01, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells assessed as inhibition of pRb Ser780 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells assessed as inhibition of pRb Ser780 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta (p110beta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: OIFRMGWBMAWZFZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kdelta (p110delta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIKey: FAAKJGPREIVWGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.43, ALogP 5.01, HBA 4, HBD 1, PSA 75.29, QED 0.43
Compound (SMILES): CC(C)[C@@]1(O)C=C2[C@H](O)C[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2C[C@@H]1O
InChIKey: WGJYYARKNLFWSA-OHRRTRFSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at SERT in rat brain synaptosomes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 352.47, ALogP 2.34, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIKey: JWHCFABOVLDALW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 378.39, ALogP 3.27, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SC2=S=Nn3c2nc2ccccc23)c(F)c1F
InChIKey: IZVPWZQAMQFEGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.42, ALogP 2.55, HBA 6, HBD 1, PSA 90.34, QED 0.38
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(F)c1F
InChIKey: NDGFDPNDSCUUBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.48, ALogP 5.1, HBA 4, HBD 2, PSA 88.84, QED 0.31
Compound (SMILES): CCCSc1ccc(S(N)(=O)=O)cc1
InChIKey: QFWWUTSCPNTDPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 231.34, ALogP 1.84, HBA 3, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1
InChIKey: BIDLYFNXVUUEMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 293.41, ALogP 2.67, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Oc2ccccc2)c(F)c1F
InChIKey: ODAPZIQZQHNWJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 321.25, ALogP 2.68, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F
InChIKey: OHXLGCSDOPKBOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 351.35, ALogP 3.18, HBA 3, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
InChIKey: OLILEWSPHMMGID-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.29, ALogP 2.5, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
InChIKey: DBTMJCTWNCXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 364.32, ALogP 2.25, HBA 4, HBD 3, PSA 92.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1F
InChIKey: QVTWNMKKLBUIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 365.37, ALogP 3.23, HBA 3, HBD 1, PSA 60.16, QED 0.5
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(F)c1F
InChIKey: XJNXCEJSOGKOSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.37, ALogP 1.91, HBA 4, HBD 1, PSA 94.3, QED 0.62
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
InChIKey: WLSLHJBYMHTPIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 314.26, ALogP 0.73, HBA 4, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): Cc1cc(C)c(CSc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)c(C)c1
InChIKey: BPYBAELOXGVWRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 393.43, ALogP 4.11, HBA 3, HBD 1, PSA 60.16, QED 0.48
Compound (SMILES): Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
InChIKey: PKQIZTGHFBCYEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 367.35, ALogP 2.45, HBA 5, HBD 1, PSA 85.94, QED 0.51
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F
InChIKey: YVWIZEXTHJMGAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 394.4, ALogP 3.65, HBA 5, HBD 1, PSA 73.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)cc(F)c1F
InChIKey: MYYBXTFMTDFNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 229.15, ALogP 0.89, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ZWVYQZBCSXCUOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 247.14, ALogP 1.03, HBA 2, HBD 1, PSA 60.16, QED 0.46
Compound (SMILES): NNc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LXAQZCRVFSTIKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 259.18, ALogP 0.18, HBA 4, HBD 3, PSA 98.21, QED 0.31
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N/N=C/c2ccccc2)c(F)c1F
InChIKey: FONSQMSMSCXXDM-KPSZGOFPSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 347.29, ALogP 2.34, HBA 4, HBD 2, PSA 84.55, QED 0.39
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
InChIKey: DKTDBVHOWVECPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 305.27, ALogP 0.97, HBA 4, HBD 2, PSA 80.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F
InChIKey: WZGGLNWNBUCLIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 337.27, ALogP -0.34, HBA 5, HBD 2, PSA 114.53, QED 0.58
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LKPIFWBRFVJTMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 303.3, ALogP 2.39, HBA 3, HBD 1, PSA 60.16, QED 0.53
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCC(=O)O)c(F)c1F
InChIKey: GIYUNGDCOATLAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 319.26, ALogP 1.07, HBA 4, HBD 2, PSA 97.46, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCC(=O)O)c(F)c1F
InChIKey: XFZIOQQKZKUFEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.28, ALogP 1.46, HBA 4, HBD 2, PSA 97.46, QED 0.48
Compound (SMILES): CN1c2ccc(-c3ccc(C(N)=O)cc3)cc2-c2[nH]ncc2S1(=O)=O
InChIKey: PXRULJZQXIUNTM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.39, ALogP 1.98, HBA 4, HBD 2, PSA 109.15, QED 0.73
Compound (SMILES): CN1c2ccc(-c3ccc(C(=O)NCCO)cc3)cc2-c2[nH]ncc2S1(=O)=O
InChIKey: RLXHHNOPSKGTDC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 398.44, ALogP 1.6, HBA 5, HBD 3, PSA 115.39, QED 0.62
Compound (SMILES): CN1c2ccc(-c3ccc(C(=O)N4CCC(CCO)CC4)cc3)cc2-c2[nH]ncc2S1(=O)=O
InChIKey: FADYFQASOSLUAS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.56, ALogP 3.12, HBA 5, HBD 2, PSA 106.6, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2C)S(=O)(=O)N3C)cc1
InChIKey: ASUBFYXRDNJNOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.46, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
InChIKey: LWMFYSSKMYKGNI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.47, ALogP 3.94, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2nn(C)cc2S(=O)(=O)N3C)cc1
InChIKey: JWHTYYABYMMKEE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.45, ALogP 3.46, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CN1c2ccc(C(=O)Nc3ccc(F)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: OGZWVPNHAPBIHM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.41, ALogP 2.62, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): CN1c2ccc(CNc3ccc(F)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: NPRGGISRWJDWPO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 67.23, QED 0.77
Compound (SMILES): CN1c2ccc(NC(=O)c3ccc(F)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: CVWIHCVTHLIUHE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 386.41, ALogP 2.62, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): CN1c2ccc(NCc3ccc(F)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: CNJVEOVFYHCDGZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of intracellular FAK autophosphorylation in human PC3 M-luc cells after 2 hrs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 67.23, QED 0.77
Compound (SMILES): CN1c2ccc(Nc3ccc(F)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: VKHQVZALROIDPM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of intracellular FAK autophosphorylation in human PC3 M-luc cells after 2 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.4, ALogP 3.11, HBA 5, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): CN1c2ccc(NCc3ccc(Br)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: ZBMVJBMVMOIREO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of intracellular FAK autophosphorylation in human PC3 M-luc cells after 2 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.33, ALogP 3.6, HBA 5, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: AVFJKWOKOZKXRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 4.14, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1
InChIKey: ISXAVIPPPMJTPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc2c3c(c1)nc(-c1cc(Br)ccc1F)n3-c1ccccc1O2
InChIKey: NKVCIALFRCDTSR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (unknown origin) expressed in sf9 cells using cAMP as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.28, ALogP 4.35, HBA 5, HBD 1, PSA 87.21, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc2c3c(c1)nc(-c1ccccc1O)n3-c1ccccc1O2
InChIKey: XSEVVLKNXWFDNA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (unknown origin) expressed in sf9 cells using cAMP as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.4, ALogP 3.15, HBA 6, HBD 2, PSA 107.44, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc2c3c(c1)nc(-c1cccc(Br)c1)n3-c1ccccc1O2
InChIKey: VGUDWLGXAPASIG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (unknown origin) expressed in sf9 cells using cAMP as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 442.29, ALogP 4.21, HBA 5, HBD 1, PSA 87.21, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(c5ncccn5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: IAWYCISQARSVTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.51, ALogP 3.71, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1nn(C)cc1-c1ccc(CN2C(=O)C3(CCN(C4CCCC4)C3)c3ccccc32)c(F)c1
InChIKey: FXEBWOGNOSAEHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.58, ALogP 4.97, HBA 4, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)cc2F)cn1
InChIKey: HQUNIBFTDXELEW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.55, ALogP 4.66, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): Cn1cc(-c2cc(F)c(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: CMVXNNZGYVFEBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.54, ALogP 4.8, HBA 4, HBD 0, PSA 41.37, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2F)cn1
InChIKey: ZBNBZJSQEYYWFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.54, ALogP 4.8, HBA 4, HBD 0, PSA 41.37, QED 0.56
Compound (SMILES): Cn1cc(-c2cc(F)c(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)cc2F)cn1
InChIKey: AEHKMNQRAODAJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 462.54, ALogP 4.8, HBA 4, HBD 0, PSA 41.37, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)cc2)cn1
InChIKey: NIOBMHUCDISLEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.56, ALogP 4.52, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): CCN1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
InChIKey: UOMNMGVDCUVYQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.49, ALogP 3.74, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(CCF)C4)c4ccccc43)c(F)c2)cn1
InChIKey: LQEOSKCXRPVRTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 422.48, ALogP 3.69, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(CC(F)F)C4)c4ccccc43)c(F)c2)cn1
InChIKey: RZNQWDQABWGYIJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.47, ALogP 3.98, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc1OC
InChIKey: QMQGTWADIOTYLO-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 400.43, ALogP 3.35, HBA 6, HBD 0, PSA 81.45, QED 0.69
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1
InChIKey: WPQATFJCSUYITP-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.33, ALogP 2.38, HBA 6, HBD 2, PSA 99.03, QED 0.82
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1C
InChIKey: FTMYLLYSOIKOAU-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 370.36, ALogP 2.72, HBA 6, HBD 1, PSA 90.24, QED 0.83
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)N(C)C(=O)N1C
InChIKey: DSXPQSFFKFGQOO-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 384.39, ALogP 3.06, HBA 6, HBD 0, PSA 81.45, QED 0.75
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2)cc1
InChIKey: UYAOSISJVXIDNR-GOSISDBHSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.39, ALogP 3.07, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2)cc1
InChIKey: UYAOSISJVXIDNR-SFHVURJKSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.39, ALogP 3.07, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccco2)cc1
InChIKey: OAFOFCLZAANBCX-MRXNPFEDSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.35, ALogP 2.66, HBA 5, HBD 2, PSA 89.8, QED 0.82
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccco2)cc1
InChIKey: OAFOFCLZAANBCX-INIZCTEOSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.35, ALogP 2.66, HBA 5, HBD 2, PSA 89.8, QED 0.82
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccco2)N(C)C(=O)N1C
InChIKey: DSXPQSFFKFGQOO-GOSISDBHSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 384.39, ALogP 3.06, HBA 6, HBD 0, PSA 81.45, QED 0.75
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccco2)N(C)C(=O)N1C
InChIKey: DSXPQSFFKFGQOO-SFHVURJKSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.39, ALogP 3.06, HBA 6, HBD 0, PSA 81.45, QED 0.75
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)cc1
InChIKey: OAFOFCLZAANBCX-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 342.35, ALogP 2.66, HBA 5, HBD 2, PSA 89.8, QED 0.82
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)cc1
InChIKey: DDMOWRSFJRYDDC-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.38, ALogP 3, HBA 5, HBD 1, PSA 81.01, QED 0.83
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc1
InChIKey: OZIROVZJQZMINS-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 370.41, ALogP 3.34, HBA 5, HBD 0, PSA 72.22, QED 0.76
Compound (SMILES): COc1cccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)c1
InChIKey: HCLMGVLYZNSZOR-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 342.35, ALogP 2.66, HBA 5, HBD 2, PSA 89.8, QED 0.82
Compound (SMILES): COc1cccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)c1
InChIKey: ZZRPAIYIPRFZAP-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 356.38, ALogP 3, HBA 5, HBD 1, PSA 81.01, QED 0.83
Compound (SMILES): COc1cccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)c1
InChIKey: JQEGEAQNFIYCCD-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 370.41, ALogP 3.34, HBA 5, HBD 0, PSA 72.22, QED 0.76
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)cc1OC
InChIKey: XSDNRLVBMKNCDF-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.38, ALogP 2.67, HBA 6, HBD 2, PSA 99.03, QED 0.76
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)cc1OC
InChIKey: JLXBORXLMOFCAZ-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/cerium titration assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.4, ALogP 3.01, HBA 6, HBD 1, PSA 90.24, QED 0.77
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: PKMMFCZSDAEBEL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.38, ALogP 1.6, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-CYBMUJFWSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1
InChIKey: ZOPISKDOFNFRTN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.23, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: AJAGRFHHTYBASE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.23, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: XCXAPZCDJCETGS-KBPBESRZSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.46, ALogP 2.77, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1
InChIKey: VCTHJAXUXJFNEJ-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 0.96, HBA 4, HBD 1, PSA 77.92, QED 0.9
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@@H](O)C2)cc1
InChIKey: VCTHJAXUXJFNEJ-CYBMUJFWSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 0.96, HBA 4, HBD 1, PSA 77.92, QED 0.9
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: HXAPBZUYCGKHAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.38, ALogP 0.83, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C[C@H](C)N1
InChIKey: SMMKYQMSHMUUHY-BETUJISGSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 337.45, ALogP 1.18, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: FYDVLVMRCQATLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.37, ALogP 2.83, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CC1CCCCN1Cc1ccc(N2CCCC2=O)cc1
InChIKey: KQGXGHHNRQQELD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.19, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCC2=O)cc1
InChIKey: VFNXADRXERYLBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.4, ALogP 1.99, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCCC2=O)cc1
InChIKey: ABGLFKDCUAVVOJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.46, ALogP 2.77, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(O)c(O)c12
InChIKey: IIJLVJMZYPZQLW-YCRPNKLZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 346.47, ALogP 4.4, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(O)ccc1O
InChIKey: GCUPAENRSCPHBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)OC(=O)c1cc(O)ccc1O
InChIKey: XYULNQQEVCBODY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): COC(=O)c1c(O)cccc1O
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1c(O)cccc1O
InChIKey: MIGILBRMELSWJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1c(O)cccc1O
InChIKey: NIXLFEHLTDVVCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)c(O)c1
InChIKey: LGFUKKJQWVKLJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1cc(O)cc(O)c1
InChIKey: SSHGYOXHBWVIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CCCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: FEUROIAPXOHARH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-1 peptide as substrate after 2 hrs by FRET assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 365.44, ALogP 2.84, HBA 6, HBD 1, PSA 77.09, QED 0.55
Compound (SMILES): CCCCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: DSQCUCZJPJZOOD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-1 peptide as substrate after 2 hrs by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.46, ALogP 3.23, HBA 6, HBD 1, PSA 77.09, QED 0.52
Compound (SMILES): CCCCn1c(-c2ccc(F)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ILWOIMOKLTUADE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.4, ALogP 2.59, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CCCCn1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: BTQRVKVBNPVBAC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-1 peptide as substrate after 2 hrs by FRET assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 371.83, ALogP 2.8, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: GUFPBYBPFUDKIX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-1 peptide as substrate after 2 hrs by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.84, ALogP 2.99, HBA 7, HBD 1, PSA 86.32, QED 0.48
Compound (SMILES): CCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: XZIADLYCTOCKRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 160.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.53, ALogP 3.99, HBA 7, HBD 2, PSA 105.77, QED 0.4