lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: QKVCYCAAFKGTNA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.45, ALogP 4.86, HBA 5, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): CC(C)OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: SZVKQFOSCWNKPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.5, ALogP 5.64, HBA 5, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cnc6ccccc6c5)cc34)nc12
InChIKey: UZNNPFJNMZEOIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 4.86, HBA 5, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cccnc5)cc34)nc12
InChIKey: QSDYIYAFRFRSKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5ccncc5)cc34)nc12
InChIKey: VCQAGQAPRXRROI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncnc5)cc34)nc12
InChIKey: BIQVQJNGLKCTKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.38, ALogP 3.1, HBA 6, HBD 2, PSA 105.26, QED 0.51
Compound (SMILES): CC(C)NCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: NTRCIHPFGKPYRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 5.21, HBA 5, HBD 3, PSA 95.17, QED 0.35
Compound (SMILES): CCN(CC)Cc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: HAIHTRCFSLFERU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.55, ALogP 5.56, HBA 5, HBD 2, PSA 86.38, QED 0.35
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4n[nH]c5ncc(-c6cncc7ccccc67)cc45)nc3c2)CC1
InChIKey: AHZUHDSHQGQZRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.55, ALogP 4.47, HBA 6, HBD 2, PSA 89.62, QED 0.41
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nc(-c5nc6cc(N7CCOCC7)ccc6[nH]5)c4c3)cncc2c1
InChIKey: UQABTPYYEALKPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.5, ALogP 4.55, HBA 6, HBD 2, PSA 95.61, QED 0.41
Compound (SMILES): COC(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: XIWOLOQEUBVCHM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.43, ALogP 4.5, HBA 6, HBD 2, PSA 109.44, QED 0.41
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: JGSTUMYDBLTVRO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.41, ALogP 4.41, HBA 5, HBD 3, PSA 120.44, QED 0.4
Compound (SMILES): CC(C)NC(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: ISABFXAQXIFBSS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.5, ALogP 4.85, HBA 5, HBD 3, PSA 112.24, QED 0.36
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQD7
Assay: Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: WALDVLHIHTVOPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 461.53, ALogP 5.2, HBA 5, HBD 2, PSA 103.45, QED 0.37
Compound (SMILES): COCc1cccc2[nH]c(-c3nn(C)c4ncc(-c5cncc6ccccc56)cc34)nc12
InChIKey: QOPPMJHDHWOCMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.48, ALogP 4.87, HBA 6, HBD 1, PSA 81.51, QED 0.44
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIKey: WLIGHAXZSXWZCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.46, ALogP 3.43, HBA 6, HBD 3, PSA 104.4, QED 0.4
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1
InChIKey: VBYCLUNCQJLFHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.58, ALogP 3.42, HBA 7, HBD 3, PSA 101.65, QED 0.35
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1
InChIKey: DPAOHEUWPLGQDY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.41, ALogP 3.95, HBA 5, HBD 3, PSA 95.17, QED 0.41
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)ccc5[nH]4)c3c2)c1
InChIKey: URLYPAWCHVXIAA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.42, ALogP 3.81, HBA 5, HBD 3, PSA 95.17, QED 0.43
Compound (SMILES): CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC(F)(F)F)ccc5[nH]4)c3c2)c1
InChIKey: AJJOCYLKITUOSA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.4, ALogP 4.18, HBA 6, HBD 3, PSA 104.4, QED 0.38
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1
InChIKey: WNOFAMMMUOEJEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.46, ALogP 3.68, HBA 6, HBD 3, PSA 104.4, QED 0.4
Compound (SMILES): COCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc(CN(C)C)c5)cc34)nc12
InChIKey: CQLOGIXSWIMBBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 413.49, ALogP 3.77, HBA 6, HBD 2, PSA 95.61, QED 0.44
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1C
InChIKey: CPKRSUOVRJCBQP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 4.13, HBA 6, HBD 3, PSA 104.4, QED 0.36
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1c[nH]c2ccccc12
InChIKey: LMNYZFUEOJRQSR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 258.28, ALogP 1.21, HBA 3, HBD 1, PSA 62.4, QED 0.65
Compound (SMILES): C=C[C@]12CC[C@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: ZHJRJDWXSJEGFJ-BPSSIEEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=C[C@]12CC[C@@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: ZHJRJDWXSJEGFJ-YUDLKVPISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SEBANXBXZIIACF-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 6629 nM (pChEMBL 5.179999828338623)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): C=C[C@]12CCC(C)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: PPGVWCDLIZEUNC-PXQJOHHUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C[C@]12CCC(CC)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: UMDUZORANDTFHQ-WLNPFYQQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 312.5, ALogP 5.42, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C[C@]12CCC(c3ccccc3)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: NUZBYJNMAHLREU-FRSCJGFNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.54, ALogP 6.17, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C=C[C@]12CCC(Cl)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: OLLJVVNZNODEDE-RABCQHRBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 318.89, ALogP 5.21, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): C=C[C@]12CCC(C)=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: NTNDJRSCZSSPDU-WLNPFYQQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.5, ALogP 5.42, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(C)CC[C@]4(C=C)[C@H]3CC[C@@]21C
InChIKey: CBKGGDSLJHUJSV-LLINQDLYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.49, ALogP 5.04, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-BPSSIEEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-CPDXTSBQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C=C[C@]12CCC(=C)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: AIAPWABHNBRBRB-PXQJOHHUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: XBIDKWMHMCYHQY-RABCQHRBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: LLIQXGDINDAREL-RABCQHRBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: LKLIRPMEYRVLFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 371.42, ALogP 2.63, HBA 7, HBD 4, PSA 130.23, QED 0.54
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: NQHLFCVNEBJHOT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 345.37, ALogP 2.94, HBA 6, HBD 4, PSA 121.61, QED 0.44
Compound (SMILES): Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: ADCQRIVAZWFZCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.39, ALogP 3.25, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: ZKWWEOIHGRQYDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.45, ALogP 2.8, HBA 7, HBD 4, PSA 138.68, QED 0.41
Compound (SMILES): CC1(C)NC(C)(C)c2cc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21
InChIKey: NSHCGAYCUQOOPS-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.5, ALogP 1.25, HBA 10, HBD 5, PSA 137.58, QED 0.41
Compound (SMILES): CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1
InChIKey: YQDOORANLOODTR-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.49, ALogP 0.16, HBA 10, HBD 5, PSA 137.58, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1O
InChIKey: WILCPLUIPOFNDM-VKUKUQHZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.75, ALogP 3.14, HBA 11, HBD 6, PSA 174.88, QED 0.18
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc(C(C)(C)C)c1O
InChIKey: GCZXLSYFHULECQ-HYHFPRINSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 618.74, ALogP 3.45, HBA 11, HBD 6, PSA 174.88, QED 0.17
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccccc4)sc3n12
InChIKey: AAFMUTYTWRBOGE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.43, ALogP 3.29, HBA 6, HBD 2, PSA 68.24, QED 0.6
Compound (SMILES): CN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)CO
InChIKey: XNMHWKJRXNZELF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Kdr
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.95, ALogP 3.83, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1
InChIKey: VNQKYCSNBORKSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 312.78, ALogP 2.31, HBA 4, HBD 3, PSA 92.42, QED 0.81
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): CC1(C)c2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: DLRWUHPKQAKXHC-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.5, ALogP 1.31, HBA 10, HBD 4, PSA 148.69, QED 0.46
Compound (SMILES): CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1[O]
InChIKey: ZTWZYJHYVXEYCT-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 421.48, ALogP 0.22, HBA 10, HBD 4, PSA 148.69, QED 0.54
Compound (SMILES): CC1(C)CC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O]
InChIKey: QFFVFNDFHJHEHU-QIFOKDCASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 421.48, ALogP 0.07, HBA 10, HBD 4, PSA 148.69, QED 0.53
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: RGAAOJGPOWXZBC-TXJANDSUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 582.68, ALogP 1.97, HBA 11, HBD 5, PSA 177.79, QED 0.21
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2C(C)(C)N1[O]
InChIKey: JPHGWCUCQLEZCX-UQCYUJMQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 602.67, ALogP 2.29, HBA 11, HBD 5, PSA 177.79, QED 0.2
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O
InChIKey: YVDVDTCHSKTCEN-FPOVZHCZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 41082 nM (pChEMBL 4.389999866485596)
Descriptors: MW 499.56, ALogP 2.97, HBA 5, HBD 3, PSA 118.36, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(N)=O
InChIKey: WTCWDRYXEBABLL-VABKMULXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 76938 nM (pChEMBL 4.110000133514404)
Descriptors: MW 573.7, ALogP 4.09, HBA 6, HBD 3, PSA 118.36, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PGDUTGKQCZHTOQ-QKDODKLFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 66656 nM (pChEMBL 4.179999828338623)
Descriptors: MW 589.68, ALogP 4.58, HBA 5, HBD 3, PSA 118.36, QED 0.29
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C#N
InChIKey: KNCKOELQLLGGIP-SSKFGXFMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 3389 nM (pChEMBL 5.46999979019165)
Descriptors: MW 495.57, ALogP 4.39, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-MYKRZTLLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: SIIPNDKXZOTLEA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.31, ALogP 5.18, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC)C2)cc1
InChIKey: RZISBFWRHNXABZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.48, ALogP 1.22, HBA 7, HBD 2, PSA 122.24, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC)C2)cc1
InChIKey: PPNXUTAPILQZQN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.5, ALogP 1.61, HBA 7, HBD 2, PSA 122.24, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC(C)C)C2)cc1
InChIKey: AGMWQNDXCWDRDZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.56, ALogP 2.24, HBA 7, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIKey: NYRVSWKULSLJMD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.56, ALogP 2.39, HBA 7, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)C(C)C)C2)cc1
InChIKey: UVFPNZAMZZIJLE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 436.53, ALogP 1.63, HBA 6, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)C(C)CC)C2)cc1
InChIKey: GRFJGGIFOFQTRL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 450.56, ALogP 2.02, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccccc3)C2)cc1
InChIKey: JQJWNYAMOJOHCE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1
InChIKey: RYUNWXPVOIGBCD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(COCC)cc3)C2)cc1
InChIKey: OAXXNDPRBWJXOJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 528.63, ALogP 2.83, HBA 7, HBD 2, PSA 122.24, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)C(C)C)C2)cc1
InChIKey: YFKTVOCECCSHLJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)Cc3ccncc3)C2)cc1
InChIKey: KLUBFNJJJWONQA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 521.62, ALogP 1.38, HBA 8, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: ATUOXIPDZVUQQS-HNDWKTGHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor by cAMP assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 345.44, ALogP 3.03, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CCCC/C(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-BJSAIBKMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-TXTRBURLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: PHXOOOCXNKXMBL-WMPMEIDDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.45, ALogP 4.22, HBA 2, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CCCC/C=C(C)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: RWAYWKZUQOPYIW-AXKMAGBMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): C/C(=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: OVWCEHQXEOKSBR-IZJUNRQYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 375.47, ALogP 4.58, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: PQBSIJBZIHNQIM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.88, HBA 4, HBD 4, PSA 113.32, QED 0.23
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: IYAKWGOJXQIXSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.39, ALogP 4.46, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XHYZSHVRUWFCNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 287.39, ALogP 4.16, HBA 5, HBD 1, PSA 46.51, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: DVNGUIAUHYPPNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.36, ALogP 4.06, HBA 6, HBD 1, PSA 80.42, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XAEJIFARBQJLML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 282.37, ALogP 4.02, HBA 5, HBD 1, PSA 61.07, QED 0.86
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: YYTHPXHGWSAKIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 291.81, ALogP 4.81, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: HJKNANBCCFIUBG-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 15217 nM (pChEMBL 4.820000171661377)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: HFWROKPXAPGNOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 14851 nM (pChEMBL 4.829999923706055)
Descriptors: MW 285.42, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.64
Compound (SMILES): Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: COXZTUCUTWYLEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 398.37, ALogP 3.85, HBA 6, HBD 3, PSA 98.5, QED 0.6
Compound (SMILES): CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1
InChIKey: MEQSMKIFBMBPQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of P-ERK
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 509.42, ALogP 3.39, HBA 8, HBD 4, PSA 131.43, QED 0.37
Compound (SMILES): CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnn2C)cn1
InChIKey: MHVFDATVTOZXQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of P-ERK
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.49, ALogP 4.04, HBA 7, HBD 4, PSA 112.97, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIKey: BPGIPYJOESFNQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of P-ERK
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.47, ALogP 3.87, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): CNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIKey: APMQKHHNTLVDQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of P-ERK
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 462.44, ALogP 3.48, HBA 8, HBD 4, PSA 126.5, QED 0.44
Compound (SMILES): O=C1CCc2cc(C(O)CN3CCC(O)(c4cccc(F)c4)CC3)ccc2N1
InChIKey: ZTOSZJPNPROTBL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.45, ALogP 2.73, HBA 4, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1
InChIKey: KEUFKEFYFXTLDW-SFHVURJKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.46, ALogP 1.81, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: LHLMXUIIDZMSKK-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 3.24, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1
InChIKey: JJYNUAMIRAIFBQ-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 521.58, ALogP 2.82, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: ZEYAHFUIXMLOML-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.58, ALogP 2.82, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): CCNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H](CNCc1ccc(C)cc1C)C(=O)NC(C)(C)C
InChIKey: ONYNFACZHHCTDA-QHCPKHFHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.64, ALogP 3.67, HBA 5, HBD 5, PSA 111.36, QED 0.29
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCc1cc(C(=O)O)[nH]n1
InChIKey: ZHDMNUKZNCXRJD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 182.22, ALogP 1.84, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1c(CN(C2CCOCC2)[C@H]2CCNC2)cccc1C(F)(F)F
InChIKey: OVZCYWBNBLGMMB-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 342.4, ALogP 3.36, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Fc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C(F)(F)F
InChIKey: VWGQRLFYWPDXNG-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.37, ALogP 3.19, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): Cc1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: WMWARSGGACJLII-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 274.41, ALogP 2.34, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): FC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: NUAORYLXEWKQRZ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.38, ALogP 3.05, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)c(F)c1F
InChIKey: RVDUVVPILREHEK-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.35, ALogP 2.45, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIKey: LKIKBJBECFALSP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 492.99, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human recombinant sst5 receptor
Measurement: Kd = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VGSJXSLGVQINOL-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.59, ALogP 6.64, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIKey: PDJARQSWGDDFHH-PSWAGMNNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 phosphorylation in human BT474 cells by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: RTEXRRVBLWMVBG-GXXHEZNASA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.39, ALogP 1.94, HBA 4, HBD 2, PSA 87.98, QED 0.55