lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(C)c2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: AXBBCHLUHVLBJW-WOOXZIBRSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 871.04, ALogP 3.39, HBA 12, HBD 6, PSA 227.8, QED 0.11
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2cccnc2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: BDENRQVRMVAHLC-VUCOXGOMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 857.02, ALogP 3.36, HBA 12, HBD 7, PSA 236.59, QED 0.1
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccncc2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: PBUIUIIRBSPEJG-RTGKDZBZSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 857.02, ALogP 3.36, HBA 12, HBD 7, PSA 236.59, QED 0.1
Compound (SMILES): CON(C)C(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1
InChIKey: UOLMBKMTFQNDOO-LFIICKCGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 823.99, ALogP 2.35, HBA 12, HBD 6, PSA 224.14, QED 0.09
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCCCO2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: ANZDZWVXRMQUTQ-HMOSVFKPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 850.02, ALogP 2.88, HBA 12, HBD 6, PSA 224.14, QED 0.12
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCOCC2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: OTTAKISYYKUJGL-RMQPQRGPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 850.02, ALogP 2.19, HBA 12, HBD 6, PSA 224.14, QED 0.12
Compound (SMILES): O=C(O)COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1CCC(=O)OCc1ccccc1
InChIKey: AGAYLVCDMDLZPH-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 649.62, ALogP 6.67, HBA 6, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccccc3)c2)cc1
InChIKey: FVJXPPCGIRSYCR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 609.68, ALogP 6.27, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)O)c2)cc1
InChIKey: GYFPFSBILIJJBM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 519.55, ALogP 4.61, HBA 5, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCc3ccccc3)c2)cc1
InChIKey: FDDWAICSXJMTQI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 608.7, ALogP 5.84, HBA 5, HBD 5, PSA 145.86, QED 0.13
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCCc3ccccc3)c2)cc1
InChIKey: FXRFFOBRSZLLLS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 623.71, ALogP 6.31, HBA 6, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccc(Cl)cc3)c2)cc1
InChIKey: ZBYVIEFVMHFOCL-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 644.12, ALogP 6.92, HBA 6, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): O=C(O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)OCc1ccccc1
InChIKey: ZTDIJFRWZIOLSN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 649.62, ALogP 6.67, HBA 6, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(CCC(=O)OCc3ccccc3)c(OCC(=O)O)c2)cc1
InChIKey: MABDMOVVYYRPAS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 609.68, ALogP 6.27, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): CC(C)[C@@H](N)C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1.Cl
InChIKey: XEFPGCDKLUALRL-VZYDHVRKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L1
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 449.6, ALogP 5.35, HBA 6, HBD 2, PSA 85.08, QED 0.29
Compound (SMILES): Cl.N[C@@H](C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1)c1ccccc1
InChIKey: PLYJGSWYJGMWRF-VQIWEWKSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L1
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 483.62, ALogP 6.06, HBA 6, HBD 2, PSA 85.08, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n2)no1
InChIKey: MFILMPVTFCSPMR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L1
Measurement: IC50 = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 421.39, ALogP 2.67, HBA 8, HBD 2, PSA 127.83, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccccc4)sc3c2)cc1
InChIKey: PNGZHWIJXJLVRQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L1
Measurement: IC50 = 31630 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 5.53, HBA 6, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): OCC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IHCROVKYMVBOKC-NWZZVCMHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf duodenum adenosine deaminase
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 284.27, ALogP -2.21, HBA 9, HBD 5, PSA 132.36, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: TYKANWVCVGBBPK-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): CC(C)c1nnc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)o1
InChIKey: JAGTXSICFYWLJE-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)CCc2ccccc2)cc1
InChIKey: HWALYUOTOPZAKX-CONSDPRKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.79, ALogP 4.4, HBA 4, HBD 4, PSA 116.4, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)c2cc(C)on2)cc1
InChIKey: VZSRBQQJEDAXLA-BDYUSTAISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 3.38, HBA 6, HBD 4, PSA 142.43, QED 0.25
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: XPIZIYYVGLXORM-CONSDPRKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.78, ALogP 4.13, HBA 5, HBD 5, PSA 149.26, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: JVOLOUHVFQIODG-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.64, ALogP 2.48, HBA 4, HBD 4, PSA 116.4, QED 0.36
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: IKZJHMUCWHDWIW-DQEYMECFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 3.5, HBA 4, HBD 4, PSA 116.4, QED 0.33
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CN1CCCCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WNBZBKQSQOLXGL-NSOVKSMOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.77, ALogP 2.94, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OKOXLQZVSFZDMK-VMPREFPWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.72, ALogP 3.84, HBA 4, HBD 4, PSA 116.4, QED 0.23
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: QDGVPNUWJSFNQJ-KYJUHHDHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.76, ALogP 4.09, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: YGZKGBLXMRRKPI-CONSDPRKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.82, ALogP 5.07, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LQXNHRNIPLEXSB-PXLJZGITSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 662.83, ALogP 5.35, HBA 5, HBD 4, PSA 125.63, QED 0.13
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: TYVHOIHTIWHIBN-KYJUHHDHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.75, ALogP 3.82, HBA 5, HBD 5, PSA 149.26, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2)no1
InChIKey: PEKNSUNAKRRBMR-DQEYMECFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.68, ALogP 3.07, HBA 6, HBD 4, PSA 142.43, QED 0.25
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCC1CC1
InChIKey: YXZOJDHXBJKMSX-SVBPBHIXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.73, ALogP 3.3, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: DDKULVADLPTYQQ-VMPREFPWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.17, ALogP 4.49, HBA 4, HBD 4, PSA 116.4, QED 0.21
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: CSNWOMFOHRLZGI-KYJUHHDHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.21, ALogP 4.74, HBA 4, HBD 4, PSA 116.4, QED 0.2
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LRHRVMBOLBGEJZ-PXLJZGITSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 697.28, ALogP 6, HBA 5, HBD 4, PSA 125.63, QED 0.11
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: XLRDMTPQCLCZCW-KYJUHHDHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 658.2, ALogP 4.48, HBA 5, HBD 5, PSA 149.26, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: CWDABQCUCNGFNM-DQEYMECFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.13, ALogP 3.72, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: HALFUHGLELUWHY-CVDCTZTESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.08, ALogP 3.13, HBA 4, HBD 4, PSA 116.4, QED 0.34
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)NCc1ccccc1Cl
InChIKey: KPRRNVVHNZTZFT-NSOVKSMOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.17, ALogP 3.75, HBA 5, HBD 4, PSA 129.29, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCc1ccccc1Cl
InChIKey: LJQBIIJYQRCLSH-NSOVKSMOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.16, ALogP 3.48, HBA 6, HBD 5, PSA 162.15, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccncc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: KNMXOBLXBVMAIQ-GOTSBHOMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.09, ALogP 2.73, HBA 7, HBD 4, PSA 155.32, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: XRASFZQHAQLDPI-GOTSBHOMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.09, ALogP 2.73, HBA 7, HBD 4, PSA 155.32, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: GWJBHUPUYXBCEZ-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.55, ALogP 3.98, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccccc2Cl)no1
InChIKey: WRWOBEULXQVZEU-YJBOKZPZSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506, ALogP 2.11, HBA 6, HBD 4, PSA 142.43, QED 0.39
Compound (SMILES): CCCNC(=O)C[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1
InChIKey: BUXVJGJOAHUMIP-DQEYMECFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 2.74, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)C)NC(=O)c2cc(C)on2)cc1
InChIKey: ZDGROTDFQDCDRT-UIOOFZCWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.68, ALogP 2.99, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DPGQQXHQAVXKQK-KYJUHHDHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 4.5, HBA 7, HBD 4, PSA 159.08, QED 0.11
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1
InChIKey: OHMJOYZRJHYMAE-DQEYMECFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human erythrocytes using Ac-KQL-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.69, ALogP 3.75, HBA 8, HBD 3, PSA 152.25, QED 0.23
Compound (SMILES): COc1ccc(-c2nc3c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c(Cl)cnc3[nH]2)cc1
InChIKey: UGFYGSOOQYVZEY-GUYJKWIASA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.88, ALogP 3.37, HBA 5, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): COc1cccc(-c2nc3c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c(Cl)cnc3[nH]2)c1
InChIKey: NUSSTDVXUJHTPF-LZJQFABFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 409.88, ALogP 3.37, HBA 5, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): COc1ccccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ZLEPBLGJEZUDSL-LZJQFABFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.88, ALogP 3.37, HBA 5, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3[nH]c(-c4cccc(N5CCOCC5)c4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: VCLHKFSMXAYHRB-SPLQCWDRSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.96, ALogP 3.2, HBA 6, HBD 3, PSA 109.16, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: ACURKJUHYADJGJ-LVFSCSRESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.96, ALogP 3.2, HBA 6, HBD 3, PSA 109.16, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: CBACGPDHOCCUML-GIYDNNGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478, ALogP 3.12, HBA 6, HBD 3, PSA 103.17, QED 0.49
Compound (SMILES): Cn1cc(-c2nc3c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c(Cl)cnc3[nH]2)cn1
InChIKey: DFQHSZGCUSWOHR-FIDNZITISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 383.84, ALogP 2.1, HBA 6, HBD 3, PSA 114.51, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2c(Cl)cnc3[nH]c(-c4cnn(C5CCNCC5)c4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: SVQKJNKAPILWNS-FCLUMBPUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.95, ALogP 2.49, HBA 7, HBD 4, PSA 126.54, QED 0.44
Compound (SMILES): COc1cc(N2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ILSYFQQNAQIMBK-BBNYVJOESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.98, ALogP 3.21, HBA 7, HBD 3, PSA 118.39, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: MZGDIKYASHMRSG-UGCQDJOBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.03, ALogP 3.13, HBA 7, HBD 3, PSA 112.4, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ADYZVNMLQOHYDE-BAYWULLTSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 578.12, ALogP 3.68, HBA 8, HBD 3, PSA 121.63, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ORFGUEWOGJKLFU-XOSANVASSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.16, ALogP 3.59, HBA 8, HBD 3, PSA 115.64, QED 0.36
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: QXOZRBMOILEYGU-QMKUDKLTSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.01, ALogP 3.21, HBA 7, HBD 3, PSA 118.39, QED 0.42
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: CAIAMTHZGVFCNA-XKPGHWPRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.05, ALogP 3.12, HBA 7, HBD 3, PSA 112.4, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2c(Br)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: QBHJZSYKILCFAT-LVFSCSRESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.41, ALogP 3.31, HBA 6, HBD 3, PSA 109.16, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)c(Br)cnc4[nH]3)cc2)CC1
InChIKey: OBSVCNYPGYVQFW-GIYDNNGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALK-positive ALCL SUP-M2 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.45, ALogP 3.23, HBA 6, HBD 3, PSA 103.17, QED 0.45
Compound (SMILES): c1cc2c(OCC3CCN(CC4CCCC4)CC3)nc3ccsc3n2c1
InChIKey: CIVNSYWQVDEGRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 369.53, ALogP 4.83, HBA 5, HBD 0, PSA 29.77, QED 0.65
Compound (SMILES): c1cc2c(OCC3CCN(CC4CCCCC4)CC3)nc3ccsc3n2c1
InChIKey: FDKVWYMLLXDHFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.56, ALogP 5.22, HBA 5, HBD 0, PSA 29.77, QED 0.6
Compound (SMILES): Cc1csc2nc(OCC3CCN(CC4CCCC4)CC3)c3cccn3c12
InChIKey: JETPJOPJWUQZRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 383.56, ALogP 5.14, HBA 5, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): Cc1csc2nc(OCC3CCN(CC4CCCCC4)CC3)c3cccn3c12
InChIKey: KNWZDGHMYBBUPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 397.59, ALogP 5.53, HBA 5, HBD 0, PSA 29.77, QED 0.57
Compound (SMILES): COc1ccc(-n2cc3nc(-c4ccccc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)cc1
InChIKey: LYRYFQXBFWTGNA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 471.61, ALogP 4.69, HBA 7, HBD 0, PSA 65.18, QED 0.41
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3cccc(Cl)c3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: PCBXOJDQTLCYRI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.02, ALogP 5.33, HBA 6, HBD 0, PSA 55.95, QED 0.39
Compound (SMILES): COc1cccc(-n2cc3nc(-c4ccccc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)c1
InChIKey: XLNSZAXZGNXSDE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.61, ALogP 4.69, HBA 7, HBD 0, PSA 65.18, QED 0.41
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: TWKFOMUKJXFUKF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 466.59, ALogP 4.55, HBA 7, HBD 0, PSA 79.74, QED 0.43
Compound (SMILES): COCCN1CCCC(Cn2c(-c3cccnc3C)nc3cn(-c4ccc(C#N)cc4)nc3c2=O)C1
InChIKey: BRAGXLRPMZPGLR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 483.58, ALogP 3.18, HBA 9, HBD 0, PSA 101.86, QED 0.4
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1
InChIKey: GIBLOLMSHZAKDQ-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.59, ALogP 4.08, HBA 8, HBD 0, PSA 78.07, QED 0.42
Compound (SMILES): COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1
InChIKey: HGVSWJDEILCQIP-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 488.59, ALogP 3.32, HBA 9, HBD 0, PSA 87.3, QED 0.38
Compound (SMILES): COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(C4CCCCC4)nc3c2=O)C1
InChIKey: RLKMJTKFFHEYDG-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.61, ALogP 3.83, HBA 8, HBD 0, PSA 78.07, QED 0.53
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: JBNBAFROSOFGEI-XUZZJYLKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 514.63, ALogP 3.85, HBA 9, HBD 0, PSA 87.3, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3nc(C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: CMIGRYJMWNTUCY-GHTZIAJQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.54, ALogP 2.79, HBA 8, HBD 0, PSA 74.41, QED 0.59
Compound (SMILES): COc1cccc(-n2cc3nc(CC(C)C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: MRZJLNUDNFFRDZ-NZQKXSOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 479.63, ALogP 3.68, HBA 8, HBD 0, PSA 74.41, QED 0.49
Compound (SMILES): Cc1ncccc1-c1nc2cn(-c3ccccc3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1
InChIKey: OEMOAFYQHHFAMW-JTHBVZDNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 484.6, ALogP 3.84, HBA 8, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1ccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)cc1
InChIKey: MZKMVRKRCTUJCP-XUZZJYLKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 514.63, ALogP 3.85, HBA 9, HBD 0, PSA 87.3, QED 0.37
Compound (SMILES): CCOc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: SDDYPSFGXCNMIG-WIOPSUGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.66, ALogP 4.24, HBA 9, HBD 0, PSA 87.3, QED 0.34
Compound (SMILES): CCCOc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: UPZXWEJIJAQUBN-JYFHCDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 542.68, ALogP 4.63, HBA 9, HBD 0, PSA 87.3, QED 0.3
Compound (SMILES): Cc1ncccc1-c1nc2cn(-c3cccc(OC(C)C)c3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1
InChIKey: OUBJWZUHGDDBFH-JYFHCDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 542.68, ALogP 4.63, HBA 9, HBD 0, PSA 87.3, QED 0.32
Compound (SMILES): Cc1ncccc1-c1nc2cn(-c3cccc(OC(F)F)c3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1
InChIKey: PBFIXCPNDGGMRZ-NZQKXSOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 550.61, ALogP 4.45, HBA 9, HBD 0, PSA 87.3, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1
InChIKey: LZWUNZRMANFRAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused ROR alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.34, ALogP 3.86, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIKey: LTFVNEZXOPUABB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORc-LBD (unknown origin) by radioligand binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.42, ALogP 4.33, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIKey: YRLYJWZLPGDXGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.24, ALogP 5.4, HBA 4, HBD 1, PSA 72.19, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C(N)=O)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: UUJFOWYCMYYRSD-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as Z-Phe-Arg-pNA hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C#N)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: CAGOYZWVHFQPBS-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as Z-Phe-Arg-pNA hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.74, ALogP 6.46, HBA 6, HBD 2, PSA 139.01, QED 0.18
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cccc(CO)c1)c(=O)n2C1CCCC1
InChIKey: PBVKKMSOHDWEAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) assessed as GFP-4E-BP1 substrate phosphorylation after 20 mins by TR-FRET assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 350.42, ALogP 2.96, HBA 6, HBD 2, PSA 94.03, QED 0.76
Compound (SMILES): O=C(NCCCNC1CCCCC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: WHELECRLGYDVEV-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 300.45, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: GLRLKJSXKDKVCK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.65, ALogP 6.73, HBA 5, HBD 1, PSA 67.23, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(Cc4nc5ccccc5n4-c4ccc(F)cc4)cc3C#N)CC2)c1
InChIKey: ZVZUAXPVZQOROV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.67, ALogP 6.97, HBA 5, HBD 1, PSA 73.95, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(Cc4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: XKGSIUCZSSBDGL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.66, ALogP 7.09, HBA 4, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: LHPWDBFTYJAHFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 534.64, ALogP 7.29, HBA 5, HBD 1, PSA 59.39, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(Cl)cc4)cc3)CC2)c1
InChIKey: ADQFOTNYOVDLON-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.1, ALogP 7.25, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
InChIKey: MHCLZKGUUFRJCO-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 666.89, ALogP 6.5, HBA 8, HBD 5, PSA 140.23, QED 0.08
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)cc3)CC2)ccc1O
InChIKey: VVZDAMSHHUSQQC-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cccc(O)c3)CC2)ccc1O
InChIKey: XRUGWYOIFVUFLD-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3O)CC2)ccc1O
InChIKey: HJDXDXHHUVMBAQ-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(F)cc3O)CC2)ccc1O
InChIKey: YYNSODJGHSFYEU-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cccc(F)c3O)CC2)ccc1O
InChIKey: NNDJFKAXZPUHPC-UMSFTDKQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(C#N)ccc3O)CC2)ccc1O
InChIKey: DCLLCRKTECSOJS-BHVANESWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 707.89, ALogP 6.07, HBA 10, HBD 6, PSA 184.25, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(F)cc(F)c3O)CC2)ccc1O
InChIKey: SKTXVMKLBITPKW-UMSFTDKQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 718.86, ALogP 6.48, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(O)cc(F)c3)CC2)ccc1O
InChIKey: YDYGDSDQUGVCTL-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(F)c3)CC2)ccc1O
InChIKey: UKIZSSAMRMJVHP-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07