lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
InChIKey: HWTVYWVFOWWESR-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 322.37, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@@H]1CCc2ccccc21
InChIKey: LFKGAPOWIHFKHP-QGZVFWFLSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.66, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCc2ccccc21
InChIKey: LFKGAPOWIHFKHP-KRWDZBQOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.66, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIKey: YAXDRRKYLDEMKO-INIZCTEOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 335.41, ALogP 3.12, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H](CO)Cc1ccccc1
InChIKey: PKPIHOLUWUTPLW-HNNXBMFYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 1.58, HBA 4, HBD 3, PSA 95.08, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: NNMRZPOMVQNXMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.59, ALogP 3.02, HBA 9, HBD 2, PSA 109.34, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: HAOOVLDCSQZODX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1
InChIKey: ANZDEYYSOIFTCU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2F)s1
InChIKey: AFCWHBYSCXCKFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.56, ALogP 3.66, HBA 8, HBD 3, PSA 95.07, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
InChIKey: NGIUJEJHSLLBCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483, ALogP 3.61, HBA 9, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: ROGLCZFAMZYZJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 448.56, ALogP 2.95, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: APNXOACTQOYOLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.57, ALogP 2.87, HBA 9, HBD 2, PSA 127.14, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1
InChIKey: BVPOKPFALSNQSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.5, ALogP 3.17, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: YKBWHMMFNLYZNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.61, ALogP 2.5, HBA 10, HBD 2, PSA 127.14, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1
InChIKey: JADZIABDRVBRMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 478.58, ALogP 3.16, HBA 9, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: AFYLTDZJAWPVBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1
InChIKey: CGBFAYLLULJFBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 452.54, ALogP 2.76, HBA 9, HBD 3, PSA 118.13, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2C#N)s1
InChIKey: AZPRRIBSKMOFDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.56, ALogP 2.49, HBA 10, HBD 3, PSA 141.92, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1
InChIKey: WVRPZYQKQWOMIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.49, ALogP 2.97, HBA 9, HBD 2, PSA 120.66, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIKey: LRPFDZCHJQTXPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.5, ALogP 3.13, HBA 8, HBD 2, PSA 83.2, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1
InChIKey: DLENXRXJIRCJJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 427.51, ALogP 3.04, HBA 8, HBD 2, PSA 100.27, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2F)s1
InChIKey: PJIPYWGIYRUKIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.53, ALogP 3.58, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: BQLLLVDIZXOQJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.43, ALogP 2.02, HBA 8, HBD 3, PSA 136.88, QED 0.63
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OC[C@H](O)CO)cc1C2=O
InChIKey: GLOLBIFGVKLDSR-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 548.59, ALogP 5.05, HBA 8, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): Cc1c(CNC(CO)CO)c(O)[nH]c(=O)c1C#N
InChIKey: GDESQZDNNPOGEO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-inorganic phosphate binary complex expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CNCC(O)CO)c(O)[nH]c(=O)c1C#N
InChIKey: QEJXWZUSQAHDPG-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-inorganic phosphate binary complex expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CN(C)C)c(O)[nH]c(=O)c1C#N
InChIKey: KMGINBJHOIRXCS-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-inorganic phosphate binary complex expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 207.23, ALogP 0.32, HBA 4, HBD 2, PSA 80.12, QED 0.73
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) using [3H]-SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by Topcount reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHXRYVGFCIUCNP-DAQNBYSMSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.7, ALogP 2.91, HBA 9, HBD 5, PSA 154.45, QED 0.26
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YESSHPYBMQKSJS-JRFVFWCSSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.68, ALogP 2.83, HBA 9, HBD 5, PSA 154.45, QED 0.21
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHXRYVGFCIUCNP-ABZSKANCSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.7, ALogP 2.91, HBA 9, HBD 5, PSA 154.45, QED 0.26
Compound (SMILES): COC(=O)N1C[C@@H]2CCC(O)(C#Cc3cccc(C)c3)[C@@H]2C1
InChIKey: CIZDIEPYKQXGQG-SWQDIRLTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
InChIKey: ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-methylhistamine from rat histamine H3 receptor (445 amino acid residues) transfected in human 293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCNC2=CC(=O)C(NCCCNCCCNC(=O)C(C)c3ccc(CC(C)C)cc3)=CC2=O)cc1
InChIKey: GAIPAIINDRQCBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 743.05, ALogP 5.06, HBA 8, HBD 6, PSA 140.46, QED 0.06
Compound (SMILES): CC1=C(CC(=O)NCCCNCCCNC2=CC(=O)C(NCCCNCCCNC(=O)CC3=C(C)/C(=C\c4ccc([S+](C)[O-])cc4)c4ccc(F)cc43)=CC2=O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: JLICOVVJIUJAMC-GWSDYOLYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1043.32
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)=CC1=O
InChIKey: OWEZYYQDVVGJQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 922.79, ALogP 7.64, HBA 10, HBD 8, PSA 164.52, QED 0.02
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)=CC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JHUOXQBVHUYPEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1046.07
Compound (SMILES): C[C@@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FIHKSIJMFNDTLZ-KKLWWLSJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 819.01, ALogP 6.28, HBA 8, HBD 6, PSA 140.46, QED 0.04
Compound (SMILES): C[C@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@@H](C)c2ccc(-c3ccccc3)c(F)c2)=CC1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FIHKSIJMFNDTLZ-HEVIKAOCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 819.01, ALogP 6.28, HBA 8, HBD 6, PSA 140.46, QED 0.04
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: GKECZGRACAHMPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 243.27, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Nc1ncnc2c1nc(-c1ccco1)n2CCCO
InChIKey: JWDGJWBUHXYDDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 259.27, ALogP 1.05, HBA 7, HBD 2, PSA 102.99, QED 0.73
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccccc3)ncnc21
InChIKey: UOPPURMDKAISKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.35, ALogP 2.8, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)c3ccc(-c4ccccc4)cc3)ncnc21
InChIKey: AFPYJJLDUPLMID-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.42, ALogP 4.54, HBA 6, HBD 1, PSA 85.84, QED 0.48
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)C(c3ccccc3)c3ccccc3)ncnc21
InChIKey: QFHPYCPHWRVLNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.45, ALogP 4.39, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccc(OCc4ccccc4)cc3)ncnc21
InChIKey: QVZCNOLUHYEZHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.48, ALogP 4.38, HBA 7, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): Cc1ccc(COc2ccc(CC(=O)Nc3ncnc4c3nc(-c3ccco3)n4C)cc2)cc1
InChIKey: XOPAXWANUONHMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.5, ALogP 4.69, HBA 7, HBD 1, PSA 95.07, QED 0.38
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Nc3ccccc3)ncnc21
InChIKey: DXWQJCOIUWSUNW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.34, ALogP 3.27, HBA 6, HBD 2, PSA 97.87, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2ncnc3c2nc(-c2ccco2)n3C)cc1
InChIKey: CSLLNGSZGCWLDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.37, ALogP 3.58, HBA 6, HBD 2, PSA 97.87, QED 0.59
Compound (SMILES): CCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: SUGBMFVITGLGIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 229.24, ALogP 1.69, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: HBWZWSVAQBRFRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): Nc1ncnc2c1nc(-c1ccco1)n2CCO
InChIKey: MSXARAZRKUHRJO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 245.24, ALogP 0.66, HBA 7, HBD 2, PSA 102.99, QED 0.7
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Nc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: KRQUQAQHMVDXTH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 457.93, ALogP 5.32, HBA 6, HBD 3, PSA 100.52, QED 0.33
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of aurora-A T217E mutant at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)cc2)on1
InChIKey: AFWWHBTVEBALQB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.89, ALogP 4.66, HBA 8, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccncc4)cc3)c(Cl)cnc2[nH]1
InChIKey: ZBCLLHNIOJFNHN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 3447 nM (pChEMBL 5.460000038146973)
Descriptors: MW 459.9, ALogP 4.76, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4cccnc4)cc3)c(Cl)cnc2[nH]1
InChIKey: QRBCCMOBWXTBEW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 459.9, ALogP 4.76, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: WHIMJTFHOFINSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of aurora-A T217E mutant at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.9, ALogP 4.39, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-BKYJBQPSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1279.43
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C(F)(F)F)cc3)cc12)P(=O)(O)O
InChIKey: FEDNYBHZZJXBDK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 469.27, ALogP 3.43, HBA 6, HBD 5, PSA 152.87, QED 0.35
Compound (SMILES): Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: UXRSVTXAGGLLHU-SFHVURJKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis NADH-bound form full length inhA (1 to 255) by isothermal titration calorimetry assay
Measurement: Kd = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 434.5, ALogP 3.83, HBA 9, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: UXRSVTXAGGLLHU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using dodecenoyl-CoA as substrate in presence of NADH by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.5, ALogP 3.83, HBA 9, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(NC(=O)Cc3c(F)cccc3F)s2)n1
InChIKey: LBTQISHPRWJOLN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.44, ALogP 3.02, HBA 7, HBD 2, PSA 88, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZPIPOBYWEXESSF-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 358.53, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZRYSIPZYVQINMW-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 300.45, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: YAQRLZQYOQZQDV-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.47, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: SSTFAQARXUDMNY-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.5, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: UNJDLBOQEKJGAH-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-UUVSWYNWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 2 hrs
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): Cc1cccc(-n2nc(C(=O)O)cc2-c2ccccc2)c1
InChIKey: XDKDJRWOHMIRGN-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RSWLTGWUCSWTHA-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Displacement of FITC-ATRIP2 from RPA70NAB domain (unknown origin) by FPA assay
Measurement: Kd = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 626.91, ALogP 7.62, HBA 6, HBD 3, PSA 117.59, QED 0.15
Compound (SMILES): O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1
InChIKey: JZRRRFGHBXIXDI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P13100
Assay: Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.27, ALogP 3.5, HBA 6, HBD 0, PSA 95.74, QED 0.31
Compound (SMILES): N#Cc1cccc(C(=O)Oc2ccc3c4c(cccc24)C(=O)O3)c1
InChIKey: OREWPGOEPAQSRB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P13100
Assay: Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.28, ALogP 3.46, HBA 5, HBD 0, PSA 76.39, QED 0.53
Compound (SMILES): CCOC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: NKOFUESMSYSNNX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P13100
Assay: Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 258.23, ALogP 2.91, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): C=CC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: VUFLXOZDVZNBJU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P13100
Assay: Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 240.21, ALogP 2.46, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccco1
InChIKey: XATCLDDNQMSADP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P13100
Assay: Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 280.24, ALogP 3.18, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): CN1CCN(c2ncnc3sc(Nc4ccc(Cl)cc4)nc23)CC1
InChIKey: XBNFKAJLSRWMJV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.87, ALogP 3.24, HBA 7, HBD 1, PSA 57.18, QED 0.77
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: JZMYBXLGJITHJK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.83, ALogP 4.08, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Clc1ncnc2sc(Nc3ccccc3)nc12
InChIKey: NYPFZLVPIOCYGQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 262.73, ALogP 3.48, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: KGFDYSUSOUEZEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 292.75, ALogP 3.49, HBA 6, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): Clc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: HQIACZUVSXRGGU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 297.17, ALogP 4.14, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): O=C(Nc1nc2c(Cl)ncnc2s1)c1ccccc1
InChIKey: UMGRVNKOCAXERC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 290.74, ALogP 2.99, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): c1ccc(Nc2nc3c(N4CCOCC4)ncnc3s2)cc1
InChIKey: FJTULRDAZPXBDV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.39, ALogP 2.67, HBA 7, HBD 1, PSA 63.17, QED 0.8
Compound (SMILES): c1ccc(Nc2nc3c(N4CCCCC4)ncnc3s2)cc1
InChIKey: JXYSIRCOMXVPIJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 311.41, ALogP 3.82, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCN(CC)c1ncnc2sc(Nc3ccccc3)nc12
InChIKey: FDONJOSUHNVAFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.4, ALogP 3.68, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): CN(C)c1ncnc2sc(Nc3ccccc3)nc12
InChIKey: FWAWUUVYNDMIAO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 271.35, ALogP 2.9, HBA 6, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): CN1CCN(c2ncnc3sc(Nc4ccccc4)nc23)CC1
InChIKey: VSBQTUMBNUNEDL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.43, ALogP 2.58, HBA 7, HBD 1, PSA 57.18, QED 0.8
Compound (SMILES): c1ccc(Nc2nc3c(N4CCNCC4)ncnc3s2)cc1
InChIKey: UIOXTFHJUQBRAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.4, ALogP 2.24, HBA 7, HBD 2, PSA 65.97, QED 0.77
Compound (SMILES): CCN1CCN(c2ncnc3sc(Nc4ccccc4)nc23)CC1
InChIKey: VUMXVAVTACGLEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.46, ALogP 2.97, HBA 7, HBD 1, PSA 57.18, QED 0.79
Compound (SMILES): c1ccc(Nc2nc3c(N4CCC(N5CCCCC5)CC4)ncnc3s2)cc1
InChIKey: UZSKMXVNIIITKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.55, ALogP 4.28, HBA 7, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCOCC4)ncnc3s2)cc1
InChIKey: WYBMDGVKXNQXJD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.83, ALogP 3.32, HBA 7, HBD 1, PSA 63.17, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCCCC4)ncnc3s2)cc1
InChIKey: LRXPBLSCEQOYMN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 345.86, ALogP 4.47, HBA 6, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): CCN(CC)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12
InChIKey: LCWHOXGVDBIAJN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 333.85, ALogP 4.33, HBA 6, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): CN(C)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12
InChIKey: DXAMNLXTQXWCLJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.79, ALogP 3.55, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: DPTJZCWSTSZTFW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.98, ALogP 6.11, HBA 7, HBD 2, PSA 88, QED 0.2
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: ICVVXTDMPDJJEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.31, ALogP 4.83, HBA 7, HBD 2, PSA 88, QED 0.34
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)c1cccc2ccccc12
InChIKey: UCPBLSHCPJHPDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 539.47, ALogP 7.72, HBA 7, HBD 2, PSA 88, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)cs2)n1)C(=O)O
InChIKey: YJPASFGBZHPHCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.03, ALogP 6.51, HBA 7, HBD 2, PSA 88, QED 0.15
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O
InChIKey: PJVMDPJTOXZKKL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.06, ALogP 6.82, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)cs2)n1)C(=O)O
InChIKey: JJSVZPDYZGXUSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 541.92, ALogP 7.28, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4)CC3)ccc21
InChIKey: HGNSKHRWYAJRBQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.53, ALogP 3.12, HBA 5, HBD 3, PSA 100.03, QED 0.42
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1.Cl
InChIKey: LAPLTUOBTFZVKW-LMOVPXPDSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin)
Measurement: Ki = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FZPYWVVOFIWWAQ-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: QVCOEHDVYXQCHW-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 384.39, ALogP 2.7, HBA 6, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: NKUNFNVAHJNALA-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.38, ALogP 1.95, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: CGPNMZPDXHJVBV-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.4, ALogP 1.69, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): COc1ccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)cc1
InChIKey: RNVKAFMBGLDRGV-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1
InChIKey: JOPYOUMYBIOXDP-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccccc3F)C2)nc(-c2ccncn2)cc1=O
InChIKey: MRFZAIJGZOAMQT-QGZVFWFLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 367.38, ALogP 1.95, HBA 7, HBD 0, PSA 73.14, QED 0.7