lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C)c3)cs2)c1C(F)(F)F
InChIKey: YOHYHCZRQZTQIO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.55, ALogP 4.78, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): COC(=O)c1cc(/N=C/c2ccccc2O)ccc1O
InChIKey: PJQJXEOIYDGWRP-CXUHLZMHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.27, ALogP 2.64, HBA 5, HBD 2, PSA 79.12, QED 0.66
Compound (SMILES): CC1CC=C(c2nnn(C)n2)CN1
InChIKey: MPBNGLHQBREKHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 179.23, ALogP -0.02, HBA 5, HBD 1, PSA 55.63, QED 0.66
Compound (SMILES): CCn1nncc1C1=CCCN(C)C1
InChIKey: LXEKHJASZVFOEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 192.27, ALogP 1.02, HBA 4, HBD 0, PSA 33.95, QED 0.7
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCCCF)CCC1)=C\C(=O)O
InChIKey: HCXVTFDYDVOCPY-XJZNFUNPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 414.56, ALogP 7.2, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: IZRCBCKFMRACRK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.49, ALogP 3.59, HBA 7, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: XMMBYJXSOLEASQ-XDHFRCMDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 452.54, ALogP 7.65, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIKey: WNOVRIVBMAIXOK-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.5, ALogP 4.46, HBA 5, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: NCNFOMVSWVEWQY-PMACEKPBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 570.46, ALogP 3.47, HBA 7, HBD 4, PSA 163.88, QED 0.25
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: TZVQRMYLYQNBOA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.63, ALogP 1.63, HBA 7, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(CCCCO)nc21
InChIKey: CLOMWISSDAOHMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.44, ALogP 3.33, HBA 6, HBD 2, PSA 75.86, QED 0.62
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCN1CCOCC1
InChIKey: ONIATLXCZWBRKB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 490.6, ALogP 1.24, HBA 7, HBD 3, PSA 126.07, QED 0.36
Compound (SMILES): C=CCN(C)c1nc(NCCO)nc2c1ncn2C(C)C
InChIKey: SMIYJFXDXQQMIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 1.43, HBA 7, HBD 2, PSA 79.1, QED 0.75
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIKey: LOFGEQLLLVJCDY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.85, ALogP 5.36, HBA 5, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: AKOLSQVNOPLCPO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.85, ALogP 4.42, HBA 5, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2cccc(C(F)(F)F)c2)no1
InChIKey: LTKNHLFBZVXJTB-DJJJIMSYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 556.43, ALogP 3.08, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIKey: IEKHFNTYNLFMKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.52, ALogP 3.58, HBA 7, HBD 2, PSA 85.09, QED 0.58
Compound (SMILES): C=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: ANOULJGZTVOIFB-UHFFFAOYSA-M
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Dissociation constant at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 484.51, ALogP 2.95, HBA 8, HBD 3, PSA 160.7, QED 0.29
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCCF)=C\C(=O)O
InChIKey: BIYAHXVUPFJGKI-SGCNCOIJSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 452.61, ALogP 7.73, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CN(C)/C=N/CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: USPODFQPQAMUFJ-KVSWJAHQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 518.49, ALogP 4.74, HBA 6, HBD 1, PSA 75.41, QED 0.2
Compound (SMILES): NCCc1cc(N)c(O)cc1O
InChIKey: JWELJDPOXNWIRU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for the Competitive inhibition of uptake of norepinephrine
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 168.2, ALogP 0.18, HBA 4, HBD 4, PSA 92.5, QED 0.29
Compound (SMILES): CC(/C=C/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: IJKIEQVMZRPXJB-HKHMFKSASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.5, ALogP 6.98, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)c(Br)s2)c1C(F)(F)F
InChIKey: GFVDOCQPEDCROT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 598.41, ALogP 6.26, HBA 6, HBD 1, PSA 63.05, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: GMOMHQHJJNLFRM-SVBPBHIXSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 671.57, ALogP 4.78, HBA 7, HBD 5, PSA 179.67, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: HFLXZSHQGGERJR-OALUTQOASA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 599.46, ALogP 1.93, HBA 8, HBD 5, PSA 206.97, QED 0.19
Compound (SMILES): CC(C)n1cnc2c(N3CC=CCC3)nc(NCCO)nc21
InChIKey: MZYJJOXKLCUZSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.38, ALogP 1.58, HBA 7, HBD 2, PSA 79.1, QED 0.82
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCC(F)F)=C\C(=O)O
InChIKey: DCMLUNATSBWZJQ-PICNROBXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 476.63, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(O)C3)nc21
InChIKey: QAZLAITVCWIMJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 352.44, ALogP 2.59, HBA 7, HBD 2, PSA 79.1, QED 0.73
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N(CCO)Cc3ccccc3)nc21
InChIKey: WQDYUEZBAGTCIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 79.1, QED 0.43
Compound (SMILES): CCC(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: DKJBMDONLLGPRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.44, ALogP 3.14, HBA 6, HBD 2, PSA 75.86, QED 0.69
Compound (SMILES): CCCCNc1nc(C#CC(C)(O)Cc2ccccc2)nc2c1ncn2C(C)C
InChIKey: AHESLWPETCVNAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.52, ALogP 3.96, HBA 6, HBD 2, PSA 75.86, QED 0.47
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: KWICUVGFGSNCGA-POQLEOJZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.56, ALogP 7.38, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): Cc1cc(-c2ccccc2)nn(CCCC(=O)O)c1=N
InChIKey: LLZVAIDABZBAGE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Mus musculus
UniProt: P62812
Assay: Affinity for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]gabazine antagonist from rat brain preparations.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.32, ALogP 2.2, HBA 4, HBD 2, PSA 78.97, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)cc2)no1
InChIKey: FLVMMIWHFJEILS-OALUTQOASA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 538.88, ALogP 1.68, HBA 8, HBD 5, PSA 184.11, QED 0.22
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIKey: RYFCBDFLNUZBGB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.82, ALogP 2.62, HBA 6, HBD 0, PSA 60.25, QED 0.79
Compound (SMILES): CSc1nc(/C=C/c2ccccc2)nn1C(=O)N(C)C
InChIKey: ISTWOSNIZSCOAJ-MDZDMXLPSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.38, ALogP 2.7, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): COc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccc(C)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: SFASRDRWOGHVFO-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 670.81, ALogP 6.03, HBA 6, HBD 3, PSA 115.23, QED 0.16
Compound (SMILES): COc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: CJINWGNBIYXOEZ-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 657.77, ALogP 5.12, HBA 7, HBD 3, PSA 128.12, QED 0.18
Compound (SMILES): C=CCN(C)c1nc(NCCO)nc2c1ncn2C
InChIKey: ISNZUKXCSKDILF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.32, ALogP 0.39, HBA 7, HBD 2, PSA 79.1, QED 0.73
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIKey: CHOFSZFLPKTBRW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.98, ALogP 5.72, HBA 5, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1
InChIKey: XWIIHZHUZCWNLW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.91, ALogP 4.55, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3ccc4ccc(C)nc4c3)c2Cl)cc1
InChIKey: FFLXICKALYZDGU-VIZOYTHASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.63, QED 0.25
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIKey: FRACLEVIDYQZNB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CCCCCCn1nnc(C2=CCCN(C)C2)n1
InChIKey: LOBCZTWDDNPUTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 249.36, ALogP 1.97, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CCCN1CCC=C(c2nnn(CC)n2)C1
InChIKey: FLHLXHPQWIUQNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 221.31, ALogP 1.19, HBA 5, HBD 0, PSA 46.84, QED 0.77
Compound (SMILES): C#CCn1ncc(C2=CC(C)CNC2)n1
InChIKey: WPVAABYUAZMYQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 202.26, ALogP 0.53, HBA 4, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccc(OC)c1
InChIKey: VTIAIZFLWATOKO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1OC
InChIKey: DQCYYWKVEFPNIO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCC3)nc21
InChIKey: ZHSGNFYFDBVFAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.48, ALogP 3.68, HBA 6, HBD 2, PSA 75.86, QED 0.68
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1
InChIKey: QGITUXRHOBMGQP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.4, ALogP 2.28, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N)cc1
InChIKey: LVVRYABDHQGPGK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.55, ALogP 0.93, HBA 5, HBD 5, PSA 169.13, QED 0.14
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIKey: OIAPASORPDZQIX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.96, ALogP 4.57, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn(C5CCN(C)CC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: HTEOSFMEXAPIGW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.53, ALogP 4.86, HBA 6, HBD 0, PSA 55.95, QED 0.44
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)Cc1cccc2ccccc12
InChIKey: XWPMWIRSEUHFET-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.56, ALogP 2.51, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCOCCO
InChIKey: ITIYFQNKFLZJTC-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.55, ALogP 0.92, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): Nc1nc(Cl)c2ncn(C3CCCC3)c2n1
InChIKey: FBRQMOOURFSVIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.69, ALogP 2.18, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-XPWFQUROSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2)
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUYAADFIZYSSNL-WGQQHEPDSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y11)
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 687.39, ALogP 1.9, HBA 15, HBD 6, PSA 285.2, QED 0.1
Compound (SMILES): Nc1ccc(CCSc2nc(N)c3ncn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: IAEUEMYQURUPGA-LSCFUAHRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 658.42, ALogP 0.29, HBA 16, HBD 8, PSA 305.15, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: BOPDYYROOJKDMG-HJPURHCSSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.5, ALogP 3.21, HBA 7, HBD 4, PSA 163.88, QED 0.22
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccn1
InChIKey: JGMRVBHBMAPFGQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 482.58, ALogP 2.55, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cccnc1
InChIKey: CSEQELKKZCIQEX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.55, ALogP 2.5, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: HRZOSZZKYDGKSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 262.27, ALogP 2.2, HBA 3, HBD 2, PSA 95.56, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc(Cl)cc2)no1
InChIKey: VZQXIGAXDCJZAG-PMACEKPBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 579.93, ALogP 1.96, HBA 8, HBD 5, PSA 206.97, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2cccc(Cl)c2)no1
InChIKey: NFMCTQGKMDAJQF-PMACEKPBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 579.93, ALogP 1.96, HBA 8, HBD 5, PSA 206.97, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: HKOHWDTYCZDWEW-PMACEKPBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 614.38, ALogP 2.61, HBA 8, HBD 5, PSA 206.97, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc(C(C)C)cc2)no1
InChIKey: SPHWONUKLUPCHU-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 587.57, ALogP 2.43, HBA 8, HBD 5, PSA 206.97, QED 0.17
Compound (SMILES): CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC)CC(=O)N(CC)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1
InChIKey: QRJXVQZMRFPVAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of binding to human ZAP-70 SH2 domain
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 639.73, ALogP 1.94, HBA 6, HBD 3, PSA 181.86, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1ccccc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: WTOJROANXLUZGX-UUOWRZLLSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 632.53, ALogP 4.3, HBA 7, HBD 4, PSA 163.88, QED 0.17
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(C#CC(C)(O)c3ccccc3)nc21
InChIKey: RSBOHUHMRVKCFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 411.51, ALogP 4.28, HBA 6, HBD 2, PSA 75.86, QED 0.48
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F
InChIKey: DQOCQURACBJTQT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 465.55, ALogP 4.78, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIKey: GTBUYLWBDILEPY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.85, ALogP 4.71, HBA 5, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIKey: PBUOZLNZOBWRDT-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.85, ALogP 3.77, HBA 5, HBD 0, PSA 51.02, QED 0.78
Compound (SMILES): CCn1nnc(C2=CCCN(C(C)C)C2)n1
InChIKey: RQAOVOFARPHOBF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 221.31, ALogP 1.19, HBA 5, HBD 0, PSA 46.84, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CAWZRIXWFRFUQB-IOSLPCCCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: AXPSEYPVFKMYID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 282.26, ALogP 2.24, HBA 4, HBD 2, PSA 114.91, QED 0.57
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C1CCCC1
InChIKey: PJIVZFLONIQBTE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 629.82, ALogP 6.95, HBA 6, HBD 2, PSA 106.5, QED 0.18
Compound (SMILES): O=C(N1CCOCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIKey: AZPOPHJZULEYCZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.82, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: NTGUQSZMGNQYBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 305.26, ALogP 3.35, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 491.18, ALogP -0.6, HBA 13, HBD 6, PSA 258.9, QED 0.25
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc(OC)c1
InChIKey: WCKIUOTZGKZJKC-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 686.81, ALogP 5.73, HBA 7, HBD 3, PSA 124.46, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: SFZKIYLOJIJGLV-UJFIBADZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 708.88, ALogP 2.58, HBA 8, HBD 6, PSA 183.83, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: SOPMJELGLOZMNK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.7, ALogP 2.46, HBA 7, HBD 3, PSA 126.07, QED 0.22
Compound (SMILES): CCOC(CNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)OCC
InChIKey: FYNLJGLHDFSIRG-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.6, ALogP 2.31, HBA 7, HBD 3, PSA 132.06, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN)C2=O)c1
InChIKey: WPKJUNDVBQJBLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.44, ALogP 2.57, HBA 4, HBD 3, PSA 105.43, QED 0.4
Compound (SMILES): COc1ccc(CNc2nc(C#CC3(O)CCCCCC3)nc3c2ncn3C(C)C)cc1
InChIKey: FNWAMEIUHBOYFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.56, ALogP 4.46, HBA 7, HBD 2, PSA 85.09, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCCC3)nc21
InChIKey: DRITYQJAVJNEDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 389.5, ALogP 4.07, HBA 6, HBD 2, PSA 75.86, QED 0.66
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1
InChIKey: OVROCRRDOHIOQB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.55, ALogP 2.5, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZLIAJZQKKBOFJR-WOUKDFQISA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y11)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 648.25, ALogP 1.12, HBA 14, HBD 7, PSA 269.9, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(O)cc1
InChIKey: LAMTYMVWEHUWRZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 497.59, ALogP 2.86, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N1CCOCC1
InChIKey: NYMPNIWEHHDXQA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.43, ALogP 2.37, HBA 7, HBD 0, PSA 69.48, QED 0.79
Compound (SMILES): CCCCn1ncc(C2=CCCN(C)C2)n1
InChIKey: HEKVOINWLJKTDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 220.32, ALogP 1.8, HBA 4, HBD 0, PSA 33.95, QED 0.78
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIKey: UAUCQXCTBXUMAS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.52, ALogP 4.48, HBA 6, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: MKRGNKRNZLHINT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 at 1 uM
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 267.29, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](n2nc3c4cc(F)c(-c5cc(C)nc(C)c5)c(F)c4n(C4CC4)cc-3c2=O)CC1
InChIKey: DLOSKVIMPOPFJN-KESTWPANSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 51000 nM (pChEMBL 4.291999816894531)
Descriptors: MW 505.57, ALogP 5.21, HBA 6, HBD 1, PSA 81.81, QED 0.41
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
InChIKey: XNODZYPOIPVPRF-GRSBAPKZSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 596.89, ALogP 7.06, HBA 7, HBD 4, PSA 116.45, QED 0.06
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)NO)c2)Oc2ccccc21
InChIKey: GBNBQTSYMGOUTA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 464.61, ALogP 4.89, HBA 5, HBD 3, PSA 88.89, QED 0.22
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)S)c2)Oc2ccccc21
InChIKey: IQZUQYWONQLPBN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.66, ALogP 5.84, HBA 4, HBD 2, PSA 56.63, QED 0.22
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: MSDFWMVEFNRURX-SDBHATRESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 463.45, ALogP 0.81, HBA 11, HBD 5, PSA 186.07, QED 0.14
Compound (SMILES): O=C(O)c1cc2cc(F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: NRACHHMSSIVAQZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 338.17, ALogP 4.83, HBA 2, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=C(O)c1cc2c(F)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: RYKBAXLGJFVKHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 338.17, ALogP 4.83, HBA 2, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): Nc1ccc2cc(C(=O)O)n(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: CBTOAMWHNBWRPX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.19, ALogP 4.28, HBA 3, HBD 2, PSA 68.25, QED 0.7
Compound (SMILES): Nc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: PAIPLQRQUARRGZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.19, ALogP 4.28, HBA 3, HBD 2, PSA 68.25, QED 0.7
Compound (SMILES): Nc1cccc2c1cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: XDWPMAKSOJITSN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.19, ALogP 4.28, HBA 3, HBD 2, PSA 68.25, QED 0.7
Compound (SMILES): Cn1nnc(C2=CCCNC2)n1
InChIKey: LOCLBTCANXTQMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 165.2, ALogP -0.41, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): CCn1nnc(C2=CCCNC2)n1
InChIKey: KWCDFRUNFDIIQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 179.23, ALogP 0.07, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: The compound was evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 6 (P2Y6)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): Cc1cc(-c2c(F)cc3c4nn([C@H]5CC[C@@H](N)CC5)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1
InChIKey: DSDIBKDSIAQRAN-MAEOIBBWSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.53, ALogP 5.04, HBA 6, HBD 1, PSA 78.73, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(Cl)nc(I)nc21
InChIKey: QDWXVKPYLBNGEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.54, ALogP 2.67, HBA 4, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1
InChIKey: JVCFNFUYJPOJRR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 5.58, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
InChIKey: ITRWJABLTBZJPV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.34, ALogP 4.14, HBA 5, HBD 2, PSA 100.67, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: JENZPYDHWXKKEP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 488.61, ALogP 4.54, HBA 6, HBD 1, PSA 93.95, QED 0.41
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H](O)CC2(O)C(=O)O[C@@H](C)C2O)O1
InChIKey: DANJYEUYZZUISA-GJGMPXMSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 630.9, ALogP 5.23, HBA 9, HBD 6, PSA 156.91, QED 0.06
Compound (SMILES): CC12CCC3C(Cc4nn(C/C=C/c5ccccc5)c5c4C3(C)CCC5=O)C1CCC2=O
InChIKey: LBMKCHPKESVQRU-RMKNXTFCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase cytochrome P450 from human placental microsomes; 800-1000
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.58, ALogP 5.4, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CC12CCC3C(Cc4nn(Cc5ccc([N+](=O)[O-])cc5)c5c4C3(C)CCC5=O)C1CCC2=O
InChIKey: UYNSRKBUFVSFKD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 aromatase from human placental microsomes
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.54, ALogP 4.64, HBA 6, HBD 0, PSA 95.1, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: VRDHCNBRPDKRFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.27, ALogP 4.1, HBA 4, HBD 1, PSA 76.37, QED 0.72
Compound (SMILES): CCCCCCn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O
InChIKey: HUXJUSATPUKZBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 2.94, HBA 6, HBD 1, PSA 114.95, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: KFDCVBWXWCZIOI-UIOOFZCWSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 647.45, ALogP 4.98, HBA 7, HBD 4, PSA 163.88, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: QTYKSUZAVYPFNL-KYJUHHDHSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 628.62, ALogP 4.82, HBA 7, HBD 4, PSA 163.88, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: QMRZIGJBOKWGSJ-UIOOFZCWSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 646.56, ALogP 4.69, HBA 7, HBD 4, PSA 163.88, QED 0.15