lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(S(=O)(=O)c2sc3ccc(Cl)cc3c2C)S(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1N1CCNCC1
InChIKey: WYZVUFZJUDXVBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 685.29, ALogP 6.08, HBA 9, HBD 1, PSA 99.26, QED 0.21
Compound (SMILES): COc1ccc(N(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: YHQCPXJAOFTJEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 756.42, ALogP 6.45, HBA 9, HBD 2, PSA 111.29, QED 0.13
Compound (SMILES): COc1ccc(N(CCCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: UWWUPWHJJGQRAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 812.52, ALogP 8.01, HBA 9, HBD 2, PSA 111.29, QED 0.09
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc(OCCCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)c(N3CCNCC3)c2)sc2ccc(Cl)cc12
InChIKey: AJFCFFCXDVYDDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 798.5, ALogP 7.99, HBA 9, HBD 3, PSA 120.08, QED 0.08
Compound (SMILES): COc1ccc(N(S(=O)(=O)c2cccc3c(N(C)C)cccc23)S(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1N1CCNCC1
InChIKey: NPEAGLGRRKGAOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 673.86, ALogP 5.13, HBA 9, HBD 1, PSA 102.5, QED 0.23
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: UZOCTPARSJOREP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 744.98, ALogP 5.82, HBA 9, HBD 2, PSA 114.53, QED 0.14
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1N1CCN(CCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: XMJHQAKLGNJANW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 773.04, ALogP 6.6, HBA 9, HBD 2, PSA 114.53, QED 0.11
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1N1CCN(CCCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: YRADJILHDILUQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 801.09, ALogP 7.38, HBA 9, HBD 2, PSA 114.53, QED 0.09
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1)OCC1c2ccccc2-c2ccccc21
InChIKey: ARWNDZLEBIINTI-LQJZCPKCSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 614.7, ALogP 5.86, HBA 6, HBD 2, PSA 113.62, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: SDKOXJCIAVWNJN-LQJZCPKCSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 664.8, ALogP 6.94, HBA 7, HBD 2, PSA 130.69, QED 0.1
Compound (SMILES): C=CCC(=O)OCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: ZPTFHVXBHOJFAW-ACHIHNKUSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 634.73, ALogP 5.93, HBA 7, HBD 2, PSA 130.69, QED 0.08
Compound (SMILES): O=C(N[C@@H](CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1)OCC1c2ccccc2-c2ccccc21
InChIKey: VNSWYGUIBFNLFI-HEVIKAOCSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 612.73, ALogP 6.67, HBA 5, HBD 2, PSA 104.39, QED 0.17
Compound (SMILES): CCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: LNBGUQNRAXMITD-CONSDPRKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 578.71, ALogP 6.61, HBA 5, HBD 2, PSA 104.39, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1)OCC1c2ccccc2-c2ccccc21
InChIKey: FOZVDHPANKLQGI-UWXQCODUSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 660.77, ALogP 7.55, HBA 5, HBD 2, PSA 104.39, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIKey: JVDJFEBBTZQZBV-SVBPBHIXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 582.66, ALogP 5.24, HBA 6, HBD 3, PSA 141.69, QED 0.24
Compound (SMILES): N=C(N)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RHVVRMJOHATSPD-VKHMYHEASA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 189.17, ALogP -1.21, HBA 3, HBD 5, PSA 136.5, QED 0.27
Compound (SMILES): Cc1cn[nH]c1.Cl
InChIKey: PUCXJHNDMYZOHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CNCCc1c[nH]c2ccc(O)cc12.O=C(O)C(=O)O
InChIKey: DYOZWAJOUTVNAF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1.Cl
InChIKey: ZZPAWQYZQVUVHX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): NC(=O)C(=O)[O-].[Na+]
InChIKey: RQVZIJIQDCGIKI-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 89.05, ALogP -1.44, HBA 2, HBD 2, PSA 80.39, QED 0.36
Compound (SMILES): Cl.NCCNC(=O)c1ncsc1-c1cccc(F)c1
InChIKey: RRNSPXUFTKJIEZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 265.31, ALogP 1.64, HBA 4, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F
InChIKey: RQPAUNZYTYHKHA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.21, ALogP 2.38, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): Cl.N=C(N)NN
InChIKey: UBDZFAGVPPMTIT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): CC(O)(c1ccc(Cl)cc1)c1nc2ccccc2s1
InChIKey: CPGIMEBFZSWYMB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.79, ALogP 4.21, HBA 3, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CC(O)(c1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1
InChIKey: UVANBOXPVHKCGE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.23, ALogP 4.86, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): COc1ccccc1Cn1c(=O)oc2ccc(O)cc21
InChIKey: VMFKEYREHLMLJA-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 271.27, ALogP 2.36, HBA 5, HBD 1, PSA 64.6, QED 0.79
Compound (SMILES): O=C(O)c1cccc2c1Cc1ccccc1N=C2
InChIKey: CSJDNRAXVMHIOO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 237.26, ALogP 3.04, HBA 2, HBD 1, PSA 49.66, QED 0.71
Compound (SMILES): COc1ccc2c(c1)Oc1ccccc1N=C2
InChIKey: NZLUXRIZQQZFQA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 225.25, ALogP 3.55, HBA 3, HBD 0, PSA 30.82, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HZIIFOFEPLDDNI-GDBVFDKBSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Displacement of [125I]-secretin-27 from secretin receptor expressed in CHO cells by gamma-spectrometer analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 3051.47
Compound (SMILES): Cl.Clc1cccc(N2CCNCC2)c1
InChIKey: MHXPYWFZULXYHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Cl.O=C(O)Cc1c[nH]cn1
InChIKey: MWHLCFYPFGFBQO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): COc1ccccc1C(C)(O)c1nc2ccccc2s1
InChIKey: HJIBNTBKGRDMRS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.37, ALogP 3.56, HBA 4, HBD 1, PSA 42.35, QED 0.8
Compound (SMILES): Cc1ccccc1C(C)(O)c1nc2ccccc2s1
InChIKey: QAZWUNUZWJINQB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 269.37, ALogP 3.86, HBA 3, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): COc1cccc(Cn2c(=O)oc3ccc(O)cc32)c1
InChIKey: IEPREYQBPQGZJF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 271.27, ALogP 2.36, HBA 5, HBD 1, PSA 64.6, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)Oc1ccccc1N=C2
InChIKey: DMZSZNRDBBJTNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 211.22, ALogP 3.25, HBA 3, HBD 1, PSA 41.82, QED 0.62
Compound (SMILES): O=Cc1cc(Cc2ccc(O)c(C=O)c2)ccc1O
InChIKey: OWPBOKWFRAIKTD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase by Lineweaver-Burke double reciprocal plot analysis
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 256.26, ALogP 2.31, HBA 4, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): CCOC(=O)C(C)N1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: AVGWWHGGUIZHBV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 600.72, ALogP 3.34, HBA 8, HBD 1, PSA 102.86, QED 0.26
Compound (SMILES): NC(Cc1ccc(Cl)cc1)C(=O)O
InChIKey: NIGWMJHCCYYCSF-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 199.64, ALogP 1.29, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): CSC(=N)N.O=S(=O)(O)O
InChIKey: NNBBQNFHCVVQHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 cells assessed as inhibition of LPS-induced NO production after 20 hrs by Griess reaction
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 90.15, ALogP 0.24, HBA 2, HBD 2, PSA 49.87, QED 0.33
Compound (SMILES): Cl.NNC(N)=O
InChIKey: XHQYBDSXTDXSHY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 75.07, ALogP -1.47, HBA 2, HBD 3, PSA 81.14, QED 0.19
Compound (SMILES): Cl.NCCCNCCCCNCCCN
InChIKey: KBDDIZRDKLGWGW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): Cl.NC1(C(=O)O)CCCCC1
InChIKey: GTKXSYHXQSKWNP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 143.19, ALogP 0.73, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1.Cl
InChIKey: OPAKSOWFKIUFNP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-MERQFXBCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)NNC(=O)c1ccncc1.O=P(O)(O)O
InChIKey: YPDVTKJXVHYWFY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cl.O=C(O)C1=CCCNC1
InChIKey: FGNUNVVTHHKDAM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Br.NCc1cc(O)no1
InChIKey: OPZOJWHOZRKYQX-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): S=C(Nc1ccccc1)Nc1nccs1
InChIKey: GCZZOZBWAZHCAN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.34, ALogP 2.95, HBA 3, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): COc1ccccc1N1CCNCC1.Cl
InChIKey: DDMVHGULHRJOEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Cc1cc(C(C)(O)c2nc3ccccc3s2)ccc1F
InChIKey: KTBXJVVQKJRIAZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.36, ALogP 4, HBA 3, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): Cc1ccc(C(C)(O)c2nc3ccccc3s2)c(C)c1
InChIKey: IGSZVEPQZANNAB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.4, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): Cc1ccc([C@](C)(O)c2nc3ccccc3s2)c(C)c1
InChIKey: IGSZVEPQZANNAB-KRWDZBQOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 283.4, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): O=c1oc2ccc(F)cc2n1Cc1ccccc1
InChIKey: YYEOCYSVLLWJQE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 243.24, ALogP 2.78, HBA 3, HBD 0, PSA 35.14, QED 0.69
Compound (SMILES): C1=Nc2ccccc2Sc2ccccc21
InChIKey: VKHYKHAWFZNIKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 211.29, ALogP 3.9, HBA 2, HBD 0, PSA 12.36, QED 0.55
Compound (SMILES): C[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: WYFCRYMMLDTJAM-CUOATXAZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 210.28, ALogP 2.64, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): O=C(c1cccc(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: BGRHXPHEMQYXJP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 14760 nM (pChEMBL 4.829999923706055)
Descriptors: MW 246.22, ALogP 1.74, HBA 5, HBD 4, PSA 97.99, QED 0.48
Compound (SMILES): O=C(c1cc(O)cc(O)c1)c1c(O)cc(O)cc1O
InChIKey: UQRUMZDBXRBEPM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 262.22, ALogP 1.45, HBA 6, HBD 5, PSA 118.22, QED 0.52
Compound (SMILES): Cl.NCCSSCCN
InChIKey: NULDEVQACXJZLL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): Br.CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: ODNDMTWHRYECKX-XFULWGLBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: FEFFSKLJNYRHQN-VIFPVBQESA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.23, ALogP 0.6, HBA 4, HBD 2, PSA 111.98, QED 0.76
Compound (SMILES): Cc1ccc(=O)n(-c2ccccc2)c1
InChIKey: ISWRGOKTTBVCFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 185.23, ALogP 2.15, HBA 2, HBD 0, PSA 22, QED 0.67
Compound (SMILES): NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
InChIKey: JJQKICOADUKSNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): N[C@H](CCC(=O)NCS(=O)(=O)O)C(=O)O
InChIKey: HCMBCMVOCRJSME-SCSAIBSYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.24, ALogP -1.86, HBA 5, HBD 4, PSA 146.79, QED 0.4
Compound (SMILES): COc1cc(C(O)C(=O)O)ccc1O
InChIKey: CGQCWMIAEPEHNQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 198.17, ALogP 0.52, HBA 4, HBD 3, PSA 86.99, QED 0.66
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl
InChIKey: YGWFCQYETHJKNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1ccc([C@@](C)(O)c2nc3ccccc3s2)c(C)c1
InChIKey: IGSZVEPQZANNAB-QGZVFWFLSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.4, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1C(C)(O)c1nc2ccccc2s1
InChIKey: DTSMWLQTKIUCPK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 303.81, ALogP 4.51, HBA 3, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CC(O)(c1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIKey: ZWGQBVNTUHZGNM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.23, ALogP 4.86, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccc(F)cc2C1
InChIKey: KXSUAWAUCNFBQJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 230.29, ALogP 3, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): c1ccc2c(c1)C[C@]1(c3c[nH]cn3)C[C@H]21
InChIKey: FIERHAFMRVRMDV-YPMHNXCESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 196.25, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCC3
InChIKey: APQPVVOYBLOJDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br
InChIKey: RHJPBGWFGOAEID-BEDNPZBZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of [3H]PDBu binding to PKCtheta C1B peptide
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 671.62, ALogP 5.15, HBA 10, HBD 3, PSA 140.98, QED 0.33
Compound (SMILES): Cc1cc(C)c2oc(Nc3ccc(-c4nn([C@H]5CC[C@@H](N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3F)nc2c1
InChIKey: BCCBBFDXEPUOFF-SZPZYZBQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 569.69, ALogP 5.45, HBA 10, HBD 2, PSA 114.16, QED 0.29
Compound (SMILES): Cc1cc(Br)c2oc(Nc3ccc(-c4cn([C@H]5CC[C@@H](N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3F)nc2c1
InChIKey: HTKPXHSTHMGWJY-OYRHEFFESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 633.57, ALogP 6.51, HBA 9, HBD 2, PSA 101.27, QED 0.23
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6cccc(C#N)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: UVJLTOZEQNKBGM-ZRZAMGCNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 548.66, ALogP 4.56, HBA 11, HBD 2, PSA 137.95, QED 0.32
Compound (SMILES): COC(=O)c1cccc2nc(Nc3ccc(-c4nn([C@H]5CC[C@@H](N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)oc12
InChIKey: UEEHYZFGGLKQIU-SZPZYZBQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 581.68, ALogP 4.48, HBA 12, HBD 2, PSA 140.46, QED 0.27
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIKey: SKBWQUPLWQUWPH-KDURUIRLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 576.08, ALogP 5.48, HBA 10, HBD 2, PSA 114.16, QED 0.28
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6cc(Cl)ccc6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIKey: WZPLIONUJTZOSO-BGYRXZFFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 576.08, ALogP 5.48, HBA 10, HBD 2, PSA 114.16, QED 0.28
Compound (SMILES): Cc1cc(Cl)c2oc(Nc3ccc(-c4nn([C@H]5CC[C@@H](N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)nc2c1
InChIKey: NRBXSFVELYFYJD-SZPZYZBQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 572.12, ALogP 5.65, HBA 10, HBD 2, PSA 114.16, QED 0.28
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6cc(Cl)cc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: OKYKKFLCZPGQHI-OYRHEFFESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 592.54, ALogP 6, HBA 10, HBD 2, PSA 114.16, QED 0.25
Compound (SMILES): CC(C)N1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: PAFOOYBINUNMGT-YHBQERECSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 586.14, ALogP 6.12, HBA 10, HBD 2, PSA 114.16, QED 0.24
Compound (SMILES): CC(C)N1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: PAFOOYBINUNMGT-ZRZAMGCNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 586.14, ALogP 6.12, HBA 10, HBD 2, PSA 114.16, QED 0.24
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: SGQJPPQXKVUHGS-RQNOJGIXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 616.17, ALogP 5.75, HBA 11, HBD 2, PSA 123.39, QED 0.2
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: SGQJPPQXKVUHGS-PSWAGMNNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 616.17, ALogP 5.75, HBA 11, HBD 2, PSA 123.39, QED 0.2
Compound (SMILES): CN(C)C(=O)CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: PSLCBMWJMHKRLT-YHBQERECSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 629.17, ALogP 4.8, HBA 11, HBD 2, PSA 134.47, QED 0.26
Compound (SMILES): CC(C)N1CCC(N2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: HKJUUPKKOAGVDB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 586.14, ALogP 6.12, HBA 10, HBD 2, PSA 114.16, QED 0.24
Compound (SMILES): COCCCN1CCC(N2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: JCKPXXCMARLTQI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 616.17, ALogP 5.75, HBA 11, HBD 2, PSA 123.39, QED 0.2
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIKey: SKBWQUPLWQUWPH-WGSAOQKQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human MIAPaCa cells by ELISA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 576.08, ALogP 5.48, HBA 10, HBD 2, PSA 114.16, QED 0.28
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)c(Cl)c4)c4c(N)ncnc43)CC2)CC1
InChIKey: RRXVMGHOCPACNG-WGSAOQKQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 592.54, ALogP 6, HBA 10, HBD 2, PSA 114.16, QED 0.25
Compound (SMILES): Cc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1Nc1nc2cccc(Cl)c2o1
InChIKey: HYCYVMNKZFALHN-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 572.12, ALogP 5.65, HBA 10, HBD 2, PSA 114.16, QED 0.28
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4Cl)c4c(N)ncnc43)CC2)CC1
InChIKey: QMOJTBYMFQXLLU-WGSAOQKQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 592.54, ALogP 6, HBA 10, HBD 2, PSA 114.16, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc3cccc(Cl)c3o2)ccc1-c1nn([C@H]2CC[C@H](N3CCN(C)CC3)CC2)c2ncnc(N)c12
InChIKey: FYSLYZBOZFMTDD-MEMLXQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 572.12, ALogP 5.65, HBA 10, HBD 2, PSA 114.16, QED 0.28
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2Cl)CC2CCN(c3ncccn3)CC2)c1
InChIKey: SWTOACXNJGAKGZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 609.16, ALogP 3.08, HBA 11, HBD 0, PSA 129.07, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)c(F)c2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: BKJYHXXXORWRAX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 592.71, ALogP 2.57, HBA 11, HBD 0, PSA 129.07, QED 0.26
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2F)CC2CCN(c3ncccn3)CC2)c1
InChIKey: UAVAJGHDNLFNGJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 592.71, ALogP 2.57, HBA 11, HBD 0, PSA 129.07, QED 0.26
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2c(F)cc(C#N)cc2F)CC2CCN(c3ncccn3)CC2)c1
InChIKey: VQTCYVOTRGWBGQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 610.7, ALogP 2.71, HBA 11, HBD 0, PSA 129.07, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2c(F)c(F)c(C#N)c(F)c2F)CC2CCN(c3ncccn3)CC2)c1
InChIKey: CZZDIMRZFKCVOS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 646.68, ALogP 2.99, HBA 11, HBD 0, PSA 129.07, QED 0.18
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCN1
InChIKey: QICLITYEPULHAO-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 247.34, ALogP 1.81, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): COCCC(=O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: VHLFKLWNRISGKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 585.63, ALogP 6.9, HBA 6, HBD 1, PSA 70.59, QED 0.22
Compound (SMILES): CN(C)CCC(=O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: OEQWGNFMKFHQBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 598.67, ALogP 6.81, HBA 6, HBD 1, PSA 64.6, QED 0.22
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: WQVKUISGLCXFCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 551.57, ALogP 6.18, HBA 6, HBD 1, PSA 63.05, QED 0.27
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cccc5c4Sc4ccccc4S5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: JZFAHOPNLLCUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 638.74, ALogP 8.25, HBA 7, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cncc5ccccc45)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: IUWXWNIXVWRNLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.57, ALogP 6.18, HBA 6, HBD 1, PSA 63.05, QED 0.27
Compound (SMILES): O=c1ccc2cnc3ccc(-c4ccc5ccccc5c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: XEHKSPDBEPTVLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 550.58, ALogP 6.79, HBA 5, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCCO5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: RHISDUVSTHPIBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 558.56, ALogP 5.41, HBA 7, HBD 1, PSA 68.62, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1
InChIKey: LETHISNIFGITRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 593.63, ALogP 5.01, HBA 7, HBD 2, PSA 96.33, QED 0.28
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: NOBCQYOXRJUPLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 552.56, ALogP 6.61, HBA 6, HBD 0, PSA 60.25, QED 0.23
Compound (SMILES): O=C(C1CC1)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: UXERPALKOVLZIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 619.65, ALogP 6.83, HBA 6, HBD 0, PSA 71.33, QED 0.2
Compound (SMILES): CN(C)CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: IBOLTRQOWRWDPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 650.71, ALogP 6.37, HBA 7, HBD 0, PSA 74.57, QED 0.2
Compound (SMILES): CN1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIKey: HFMILYGUZWGHPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 691.76, ALogP 5.67, HBA 8, HBD 0, PSA 77.81, QED 0.22
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: AKCRNFFTGXBONI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.64, ALogP 6.83, HBA 6, HBD 0, PSA 71.33, QED 0.21
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: HNCDDGJTSXOQNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 669.71, ALogP 7.83, HBA 6, HBD 0, PSA 71.33, QED 0.18
Compound (SMILES): CCC(=O)N1CC=C(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: DHCKFLBLELUPAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR complex 1 after 30 mins by FRET assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 604.63, ALogP 7.8, HBA 5, HBD 0, PSA 68.09, QED 0.19