lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: NOTSCKFHTQJLMM-HOTGVXAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 447.45, ALogP 2.38, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: SQIHYRIDUCIHLT-HKUYNNGSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: FNIODIAGYLWZRY-WGSAOQKQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time resolved fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.66, ALogP 4.42, HBA 9, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: GLDNCRGNTMYXND-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 520.36, ALogP 4.2, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1
InChIKey: DPAOHEUWPLGQDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.41, ALogP 3.95, HBA 5, HBD 3, PSA 95.17, QED 0.41
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1c[nH]c2ccccc12
InChIKey: LMNYZFUEOJRQSR-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 258.28, ALogP 1.21, HBA 3, HBD 1, PSA 62.4, QED 0.65
Compound (SMILES): C=C[C@]12CC[C@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: ZHJRJDWXSJEGFJ-BPSSIEEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=C[C@]12CC[C@@](C)(O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: ZHJRJDWXSJEGFJ-YUDLKVPISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SEBANXBXZIIACF-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): C=C[C@]12CCC(C)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: PPGVWCDLIZEUNC-PXQJOHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 298.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C[C@]12CCC(CC)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: UMDUZORANDTFHQ-WLNPFYQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.5, ALogP 5.42, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C[C@]12CCC(c3ccccc3)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: NUZBYJNMAHLREU-FRSCJGFNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 360.54, ALogP 6.17, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C=C[C@]12CCC(C)=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: NTNDJRSCZSSPDU-WLNPFYQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.5, ALogP 5.42, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(C)CC[C@]4(C=C)[C@H]3CC[C@@]21C
InChIKey: CBKGGDSLJHUJSV-LLINQDLYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 322.49, ALogP 5.04, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-BPSSIEEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-CPDXTSBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C=C[C@]12CCC(=C)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: AIAPWABHNBRBRB-PXQJOHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): C=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: XBIDKWMHMCYHQY-RABCQHRBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: LLIQXGDINDAREL-RABCQHRBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.46, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: NQHLFCVNEBJHOT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of murine Lck by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.37, ALogP 2.94, HBA 6, HBD 4, PSA 121.61, QED 0.44
Compound (SMILES): Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: ADCQRIVAZWFZCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.39, ALogP 3.25, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): Cc1ccc2[nH]ncc2c1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: ZKWWEOIHGRQYDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.45, ALogP 2.8, HBA 7, HBD 4, PSA 138.68, QED 0.41
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): CN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)CO
InChIKey: XNMHWKJRXNZELF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.95, ALogP 3.83, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat recombinant GLuR1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): CC1(C)CC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O]
InChIKey: QFFVFNDFHJHEHU-QIFOKDCASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.48, ALogP 0.07, HBA 10, HBD 4, PSA 148.69, QED 0.53
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2C(C)(C)N1[O]
InChIKey: JPHGWCUCQLEZCX-UQCYUJMQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 602.67, ALogP 2.29, HBA 11, HBD 5, PSA 177.79, QED 0.2
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C#N
InChIKey: KNCKOELQLLGGIP-SSKFGXFMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 2237 nM (pChEMBL 5.650000095367432)
Descriptors: MW 495.57, ALogP 4.39, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-MYKRZTLLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: SIIPNDKXZOTLEA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.31, ALogP 5.18, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: ATUOXIPDZVUQQS-HNDWKTGHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 3.03, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CCCC/C(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-BJSAIBKMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-TXTRBURLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: PQBSIJBZIHNQIM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.88, HBA 4, HBD 4, PSA 113.32, QED 0.23
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: DVNGUIAUHYPPNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.36, ALogP 4.06, HBA 6, HBD 1, PSA 80.42, QED 0.68
Compound (SMILES): CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1
InChIKey: MEQSMKIFBMBPQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 509.42, ALogP 3.39, HBA 8, HBD 4, PSA 131.43, QED 0.37
Compound (SMILES): CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnn2C)cn1
InChIKey: MHVFDATVTOZXQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 479.49, ALogP 4.04, HBA 7, HBD 4, PSA 112.97, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIKey: BPGIPYJOESFNQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.47, ALogP 3.87, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): CNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIKey: APMQKHHNTLVDQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.44, ALogP 3.48, HBA 8, HBD 4, PSA 126.5, QED 0.44
Compound (SMILES): O=C1CCc2cc(C(O)CN3CCC(O)(c4cccc(F)c4)CC3)ccc2N1
InChIKey: ZTOSZJPNPROTBL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.45, ALogP 2.73, HBA 4, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Direct binding to His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIKey: LKIKBJBECFALSP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at ERalpha
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 492.99, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4 receptor
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VGSJXSLGVQINOL-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 490.59, ALogP 6.64, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIKey: PDJARQSWGDDFHH-PSWAGMNNSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Mus musculus
UniProt: P55097
Assay: Inhibition of mouse recombinant cathepsin K
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: RTEXRRVBLWMVBG-GXXHEZNASA-N
Target: Cathepsin K (SINGLE PROTEIN), Mus musculus
UniProt: P55097
Assay: Inhibition of mouse recombinant cathepsin K
Measurement: IC50 = 5835 nM (pChEMBL 5.230000019073486)
Descriptors: MW 391.39, ALogP 1.94, HBA 4, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: NOTSCKFHTQJLMM-HOTGVXAUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Mus musculus
UniProt: P55097
Assay: Inhibition of mouse recombinant cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.45, ALogP 2.38, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: SQIHYRIDUCIHLT-HKUYNNGSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Mus musculus
UniProt: P55097
Assay: Inhibition of mouse recombinant cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: GLDNCRGNTMYXND-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Mus musculus
UniProt: P55097
Assay: Inhibition of mouse recombinant cathepsin K
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Mus musculus
UniProt: P55097
Assay: Inhibition of mouse recombinant cathepsin K
Measurement: IC50 = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 520.36, ALogP 4.2, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SEBANXBXZIIACF-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: NQHLFCVNEBJHOT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 12981.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.37, ALogP 2.94, HBA 6, HBD 4, PSA 121.61, QED 0.44
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-MYKRZTLLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: SIIPNDKXZOTLEA-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.31, ALogP 5.18, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: ATUOXIPDZVUQQS-HNDWKTGHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.44, ALogP 3.03, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CCCC/C(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-BJSAIBKMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-TXTRBURLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): O=C1CCc2cc(C(O)CN3CCC(O)(c4cccc(F)c4)CC3)ccc2N1
InChIKey: ZTOSZJPNPROTBL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]bufuralol from hERG channel expressed in HEK293 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.45, ALogP 2.73, HBA 4, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIKey: LKIKBJBECFALSP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity at GR
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.99, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5HT1D receptor
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VGSJXSLGVQINOL-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 490.59, ALogP 6.64, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 4678.4 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIKey: PDJARQSWGDDFHH-PSWAGMNNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Cathepsin B (SINGLE PROTEIN), Mus musculus
UniProt: P10605
Assay: Inhibition of mouse recombinant cathepsin B
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: RTEXRRVBLWMVBG-GXXHEZNASA-N
Target: Cathepsin B (SINGLE PROTEIN), Mus musculus
UniProt: P10605
Assay: Inhibition of mouse recombinant cathepsin B
Measurement: IC50 = 6702 nM (pChEMBL 5.170000076293945)
Descriptors: MW 391.39, ALogP 1.94, HBA 4, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: NOTSCKFHTQJLMM-HOTGVXAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Mus musculus
UniProt: P10605
Assay: Inhibition of mouse recombinant cathepsin B
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.45, ALogP 2.38, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: SQIHYRIDUCIHLT-HKUYNNGSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Mus musculus
UniProt: P10605
Assay: Inhibition of mouse recombinant cathepsin B
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: GLDNCRGNTMYXND-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Mus musculus
UniProt: P10605
Assay: Inhibition of mouse recombinant cathepsin B
Measurement: IC50 = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Mus musculus
UniProt: P10605
Assay: Inhibition of mouse recombinant cathepsin B
Measurement: IC50 = 3018 nM (pChEMBL 5.519999980926514)
Descriptors: MW 520.36, ALogP 4.2, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-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 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SEBANXBXZIIACF-ROUUACIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Mus musculus
UniProt: P55097
Assay: Inhibition of mouse recombinant cathepsin K
Measurement: IC50 = 2553 nM (pChEMBL 5.590000152587891)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIKey: SFCBIFOAGRZJNX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding affinity to human BMX
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 335.37, ALogP 3.08, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-MYKRZTLLSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: ATUOXIPDZVUQQS-HNDWKTGHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.44, ALogP 3.03, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli assessed as degree of fluorescent shift by temperature-dependent fluorescence thermal shift assay
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIKey: LKIKBJBECFALSP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.99, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QQBPLXNESPTPNU-KTKRTIGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.63, ALogP 6.79, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human adrenergic beta-1 receptor
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.57, ALogP 2.99, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: VGSJXSLGVQINOL-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.59, ALogP 6.64, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1203.3 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIKey: PDJARQSWGDDFHH-PSWAGMNNSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of ERK3 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: QHDGGHMKRWZOAZ-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02765
Assay: Inhibition of rat spleen cathepsin S
Measurement: IC50 = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 468.3, ALogP 2.23, HBA 5, HBD 2, PSA 99.06, QED 0.64
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: HBOZUMOKFHNMQI-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse recombinant cathepsin S
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.39, ALogP 1.6, HBA 5, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): C[S+]([O-])C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: RTEXRRVBLWMVBG-GXXHEZNASA-N
Target: Cathepsin S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02765
Assay: Inhibition of rat spleen cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.39, ALogP 1.94, HBA 4, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: NOTSCKFHTQJLMM-HOTGVXAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02765
Assay: Inhibition of rat spleen cathepsin S
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.45, ALogP 2.38, HBA 5, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: SQIHYRIDUCIHLT-HKUYNNGSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02765
Assay: Inhibition of rat spleen cathepsin S
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.47, ALogP 3.45, HBA 5, HBD 2, PSA 99.06, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: GLDNCRGNTMYXND-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02765
Assay: Inhibition of rat spleen cathepsin S
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02765
Assay: Inhibition of rat spleen cathepsin S
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.36, ALogP 4.2, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
InChIKey: SYQNUQSGEWNWKV-XUIVZRPNSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SEBANXBXZIIACF-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02765
Assay: Inhibition of rat spleen cathepsin S
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 530.37, ALogP 3.66, HBA 5, HBD 2, PSA 99.06, QED 0.54