lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@@H]1c1ccccc1
InChIKey: YGXYTRHKKXBBAH-OWIQAHIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in guinea pig brain membranes
Measurement: IC50 = 27.11 nM (pChEMBL 7.570000171661377)
Descriptors: MW 647.78, ALogP 2.44, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]1c1ccccc1
InChIKey: YGXYTRHKKXBBAH-VLGXOXMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in guinea pig brain membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.78, ALogP 2.44, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): NC(=O)c1cc2c(=O)[nH]c(=O)n(C3CC3)c2nc1N
InChIKey: PSLNFGVYWZHYIF-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.24, ALogP -0.9, HBA 6, HBD 3, PSA 136.86, QED 0.64
Compound (SMILES): Cn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O
InChIKey: DWZCQDWCCGVJFV-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 275.27, ALogP -0.89, HBA 7, HBD 2, PSA 126, QED 0.73
Compound (SMILES): CCCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O
InChIKey: KNBMWPBPZFBGQW-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 303.32, ALogP -0.02, HBA 7, HBD 2, PSA 126, QED 0.82
Compound (SMILES): NC(=O)c1cc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)c(=O)n(C3CC3)c2nc1N
InChIKey: RTZFUQZDYHXJMF-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.36, ALogP 0.53, HBA 9, HBD 2, PSA 169.14, QED 0.47
Compound (SMILES): NC(=O)c1cc2c(=O)n(Cc3ccc(N)cc3)c(=O)n(C3CC3)c2nc1N
InChIKey: PYGILRCQOOPNDC-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 366.38, ALogP 0.2, HBA 8, HBD 3, PSA 152.02, QED 0.56
Compound (SMILES): CCn1c(=O)c2cc(C(N)=S)c(N)nc2n(C2CC2)c1=O
InChIKey: VMEJCPVFNNNACF-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of human recombinant eEF-2K expressed in bacteria pre-incubated for 30 mins before adding peptide substrate and [gamma32P]ATP by scintillation counting method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.36, ALogP 0.13, HBA 7, HBD 2, PSA 108.93, QED 0.78
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: YZNFMAJDGODDBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 513.64, ALogP 6.02, HBA 6, HBD 2, PSA 93.46, QED 0.19
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: GTXHCBHNKKMLRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 497.64, ALogP 6.32, HBA 5, HBD 2, PSA 84.23, QED 0.2
Compound (SMILES): COc1cc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC
InChIKey: HRGZWMLUBWDBQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 543.66, ALogP 6.03, HBA 7, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIKey: CRNAJFAIPHACBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis
Measurement: Ki = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 567.61, ALogP 6.91, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): CCN1c2ncccc2NC(=O)c2ccc(N3CCN(c4cc5c(cc4N)c(=O)c(C(=O)O)cn5C)CC3)nc21
InChIKey: MEZQVVSOFVZFTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 using dsDNA by microplate reader based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 540.58, ALogP 2.66, HBA 10, HBD 3, PSA 149.92, QED 0.33
Compound (SMILES): CCN1c2ncccc2NC(=O)c2cc(N3CCN(c4cc5c(cc4N)c(=O)c(C(=O)O)cn5C)CC3)cnc21
InChIKey: MZRBEWUOJMVMIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 using dsDNA by microplate reader based assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 540.58, ALogP 2.66, HBA 10, HBD 3, PSA 149.92, QED 0.33
Compound (SMILES): CCN1c2ncccc2NC(=O)c2cc(NCCNc3cc4c(cc3N)c(=O)c(C(=O)O)cn4C)cnc21
InChIKey: WWXZIENDQAZOKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 using dsDNA by microplate reader based assay
Measurement: IC50 = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 514.55, ALogP 2.86, HBA 10, HBD 5, PSA 167.5, QED 0.18
Compound (SMILES): N=C(Nc1cccc(OC[C@@H]2C[C@@H](Oc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: OMTDKFRJBBYDDT-NZQKXSOJSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine substrate
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 517.68, ALogP 5.87, HBA 7, HBD 5, PSA 102.25, QED 0.14
Compound (SMILES): N=C(Nc1ccc(OC[C@@H]2C[C@@H](Oc3cccc(NC(=N)c4cccs4)c3)CN2)cc1)c1cccs1
InChIKey: MVLJJSCAHWVTFO-NZQKXSOJSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine substrate
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 517.68, ALogP 5.87, HBA 7, HBD 5, PSA 102.25, QED 0.14
Compound (SMILES): N=C(Nc1cccc(OC[C@@H]2C[C@@H](OCc3cccc(F)c3)CN2)c1)c1cccs1
InChIKey: HLECSTVLNOYLRU-PZJWPPBQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine substrate
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 425.53, ALogP 4.65, HBA 5, HBD 3, PSA 66.37, QED 0.36
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC2CCOC2=O)c1
InChIKey: XZTGPNPNISFWHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 490.29, ALogP 3.92, HBA 7, HBD 2, PSA 98.78, QED 0.39
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@@H]2CCOC2=O)c1
InChIKey: XZTGPNPNISFWHR-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.29, ALogP 3.92, HBA 7, HBD 2, PSA 98.78, QED 0.39
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@H]2CCOC2=O)c1
InChIKey: XZTGPNPNISFWHR-AWEZNQCLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.29, ALogP 3.92, HBA 7, HBD 2, PSA 98.78, QED 0.39
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC(CCO)C(=O)O)c1
InChIKey: DTTYAFWXCJLSCM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 508.31, ALogP 3.44, HBA 7, HBD 4, PSA 130.01, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@H](CCO)C(=O)O)c1
InChIKey: DTTYAFWXCJLSCM-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 508.31, ALogP 3.44, HBA 7, HBD 4, PSA 130.01, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@@H](CCO)C(=O)O)c1
InChIKey: DTTYAFWXCJLSCM-AWEZNQCLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 508.31, ALogP 3.44, HBA 7, HBD 4, PSA 130.01, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCSC2CCOC2=O)c1
InChIKey: DHNXZPUYXNQSME-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 507.34, ALogP 5.06, HBA 7, HBD 1, PSA 86.75, QED 0.36
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCSC(CCO)C(=O)O)c1
InChIKey: HDZSCMIJCHVDIQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 525.36, ALogP 4.58, HBA 7, HBD 3, PSA 117.98, QED 0.33
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC2CCOC2=O)c1
InChIKey: DXCZVUGSWTZEKE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.32, ALogP 4.31, HBA 7, HBD 2, PSA 98.78, QED 0.35
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC(CCO)C(=O)O)c1
InChIKey: MRLBVOBMAVAAQH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 522.33, ALogP 3.83, HBA 7, HBD 4, PSA 130.01, QED 0.28
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC2CCOC2=O)c1
InChIKey: FBVIQYXJLZDUSS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 521.37, ALogP 5.45, HBA 7, HBD 1, PSA 86.75, QED 0.31
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC(CCO)C(=O)O)c1
InChIKey: HRFYVOPZMBRDKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 539.38, ALogP 4.97, HBA 7, HBD 3, PSA 117.98, QED 0.29
Compound (SMILES): O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCCCNC2CCOC2=O)c1
InChIKey: UORPSNBTBIOCQD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.29, ALogP 3.15, HBA 7, HBD 2, PSA 112.83, QED 0.22
Compound (SMILES): COC(=O)CNCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F
InChIKey: WNYHKXSTAUQMNM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.28, ALogP 3.77, HBA 7, HBD 2, PSA 98.78, QED 0.37
Compound (SMILES): O=C(O)CNCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F
InChIKey: FNNAAFIIFUBNDP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 activity assessed as residual cAMP concentration by HTRF assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.25, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.44
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc1ccc2ccccc2c1
InChIKey: LPLQXFKZYHBFEY-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 468.61, ALogP 0.9, HBA 4, HBD 8, PSA 182, QED 0.12
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: WCMXOCQTINOFHH-FSSWDIPSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 568.68, ALogP -1.13, HBA 6, HBD 10, PSA 254.19, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: GVRZJNMDSFJPIR-FSSWDIPSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 623.72, ALogP -2.39, HBA 7, HBD 11, PSA 269.3, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: FZLVLKHPRYQZRO-SGNDLWITSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.75, ALogP -0.34, HBA 6, HBD 10, PSA 240.2, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: ZZNJBCCQXVZHMT-DSITVLBTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.78, ALogP 0.05, HBA 6, HBD 10, PSA 240.2, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: QDOWGHMQGZINPC-VJBWXMMDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.72, ALogP -0.73, HBA 6, HBD 10, PSA 240.2, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: RCIPAKCKICXLHJ-FSSWDIPSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.69, ALogP -1.12, HBA 6, HBD 10, PSA 240.2, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: DQGZETSEMMTKEW-HKBOAZHASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 566.67, ALogP -1.51, HBA 6, HBD 10, PSA 240.2, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)C[C@@H]2SC[C@H](NC(=O)CNC(=N)N)C(=O)N21
InChIKey: XLFXGMWRVFGFJJ-ONTIZHBOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.69, ALogP -0.27, HBA 6, HBD 7, PSA 193.52, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)C[C@H]2SC[C@@H](NC(=O)CNC(=N)N)C(=O)N21
InChIKey: XLFXGMWRVFGFJJ-RZUBCFFCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.69, ALogP -0.27, HBA 6, HBD 7, PSA 193.52, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1CS[C@H]2CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(=N)N)N2C1=O
InChIKey: HGYUYJQQLQGKKL-VABKMULXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 538.72, ALogP 1.64, HBA 5, HBD 6, PSA 164.42, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H]1CS[C@@H]2CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(=N)N)N2C1=O
InChIKey: HGYUYJQQLQGKKL-XPWALMASSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 538.72, ALogP 1.64, HBA 5, HBD 6, PSA 164.42, QED 0.14
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)c3c2-c2c(C)csc2C3)cc1
InChIKey: OVCZLIGVWMQNBT-ZBUVYOTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.68, ALogP 6.37, HBA 4, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C(C)(C)C4CC[C@@]3(C)C4)c3c2-c2c(C)csc2C3)cc1
InChIKey: GVLXLJVMLUUFMS-LBDPGJCZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.66, ALogP 6.13, HBA 4, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccnc2)cn1
InChIKey: SFGMBXFGJKOLMP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 285.31, ALogP 1.87, HBA 4, HBD 3, PSA 96.01, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccccc2)cn1
InChIKey: LAPVTRZGRBGGOD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 284.32, ALogP 2.48, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: ADNUHFJBQGIBAF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.76, ALogP 3.13, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cn1
InChIKey: IIJHCHYQNVNNIF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.76, ALogP 3.13, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1
InChIKey: DGXMHMAORFNEKN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 318.76, ALogP 3.13, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(F)c2)cn1
InChIKey: LOHKXFQLAZJWHO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.31, ALogP 2.61, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cn1
InChIKey: QWMFKYYKCBFADM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.35, ALogP 2.78, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C#N)c2)cn1
InChIKey: JURSCCFQWGSBSP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 309.33, ALogP 2.35, HBA 4, HBD 3, PSA 106.91, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cn1
InChIKey: DHFXSANBZVCUDO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 327.34, ALogP 1.57, HBA 4, HBD 4, PSA 126.21, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(CC)c2)cn1
InChIKey: DMYAFIIVAOCRNM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 312.37, ALogP 3.04, HBA 3, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cn1
InChIKey: BRZSQPNUXQWGJT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 344.37, ALogP 2.49, HBA 5, HBD 3, PSA 101.58, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2C)cn1
InChIKey: PIOWJOGEAQUHSL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 332.79, ALogP 3.44, HBA 3, HBD 3, PSA 83.12, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccncc2)cn1
InChIKey: NLWOAXVPZGISHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.31, ALogP 1.87, HBA 4, HBD 3, PSA 96.01, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccnc(C)c2)cn1
InChIKey: PEVJTKCSPQYBQQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.33, ALogP 2.18, HBA 4, HBD 3, PSA 96.01, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)OC)ccn2)cn1
InChIKey: PFEBZZSWMOFVHT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.34, ALogP 1.66, HBA 6, HBD 3, PSA 122.31, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2nccs2)cn1
InChIKey: YZTJFBSSKZKNMR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 291.34, ALogP 1.93, HBA 5, HBD 3, PSA 96.01, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ncc(C(=O)O)s2)cn1
InChIKey: FTJURNSPWPKGJD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.35, ALogP 1.63, HBA 6, HBD 4, PSA 133.31, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: VETVQQJQFBNRNN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 290.37, ALogP 2.29, HBA 3, HBD 3, PSA 83.12, QED 0.8
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: XQEFOQFUHGWPSD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 403.49, ALogP 4.84, HBA 4, HBD 4, PSA 95.15, QED 0.47
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(C(=O)Nc2nccs2)cn1
InChIKey: ZXKRUUIFJDOFGA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.48, ALogP 3.98, HBA 6, HBD 4, PSA 108.04, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: MZIJVOUGZRTBAC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 416.91, ALogP 2.88, HBA 5, HBD 3, PSA 89.6, QED 0.7
Compound (SMILES): CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccnc2)cn1
InChIKey: BSVZKAZBBABWGV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 383.46, ALogP 1.62, HBA 6, HBD 3, PSA 102.49, QED 0.73
Compound (SMILES): CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: HWVTWQJLOAZAOZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 396.5, ALogP 2.54, HBA 5, HBD 3, PSA 89.6, QED 0.72
Compound (SMILES): CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2nccs2)cn1
InChIKey: AZRMRWRGNJUAKW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 389.49, ALogP 1.68, HBA 7, HBD 3, PSA 102.49, QED 0.72
Compound (SMILES): CCNC(=O)Nc1cc(-n2ccnc2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: YQYCIWQOVOMHTE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.83, ALogP 3.31, HBA 5, HBD 3, PSA 100.94, QED 0.63
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2nccs2)cn1
InChIKey: PKZNGTXURVSDRW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.42, ALogP 2.99, HBA 6, HBD 3, PSA 108.9, QED 0.64
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: HOEIMWSKVWVSFK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.39, ALogP 2.93, HBA 5, HBD 3, PSA 108.9, QED 0.65
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: BAXCKUWTBMMQAP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.85, ALogP 4.19, HBA 4, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: GIULFSFYFXUTDM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.43, ALogP 3.85, HBA 4, HBD 3, PSA 96.01, QED 0.63
Compound (SMILES): CCNC(=O)Nc1cc(-c2ccccc2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: YMYSBGNTLMKPJD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.86, ALogP 4.8, HBA 3, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: UAACSCYQYYDXIH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 384.83, ALogP 3.31, HBA 5, HBD 3, PSA 100.94, QED 0.63
Compound (SMILES): CCNC(=O)Nc1cc(NC2CCCCC2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: OLTVXTHRRNDHCS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.51, ALogP 4.53, HBA 4, HBD 4, PSA 95.15, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cc(NCc2cccnc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: DTLIOBULPHFNCN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.44, ALogP 2.88, HBA 6, HBD 4, PSA 120.93, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cc(NCc2cccnc2)c(C(=O)Nc2ccccc2)cn1
InChIKey: ZOVHLAOQOUHTLL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 390.45, ALogP 3.48, HBA 5, HBD 4, PSA 108.04, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccccc2)cn1
InChIKey: YSAOQGLUGNNBME-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.43, ALogP 4.22, HBA 4, HBD 4, PSA 95.15, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: MHWAJESHXFEOOW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.46, ALogP 4.53, HBA 4, HBD 4, PSA 95.15, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: NWKITMVHAGNKIP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.88, ALogP 4.87, HBA 4, HBD 4, PSA 95.15, QED 0.47
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: PAQUBBVFIYHPDN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.42, ALogP 3.61, HBA 5, HBD 4, PSA 108.04, QED 0.53
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3)nc2)cn1
InChIKey: LJDGUSFBONSVGJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.53, ALogP 3.45, HBA 7, HBD 4, PSA 120.51, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(NC(C)=O)nc2)cn1
InChIKey: RVKZOHUACTYRCJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.47, ALogP 3.57, HBA 6, HBD 5, PSA 137.14, QED 0.39
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(-n3cncn3)nc2)cn1
InChIKey: NULLOLQKFUOFDL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.47, ALogP 3.19, HBA 8, HBD 4, PSA 138.75, QED 0.34
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)NCc2cccnc2)cn1
InChIKey: CMJWAWCQWNYYPT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.45, ALogP 3.29, HBA 5, HBD 4, PSA 108.04, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cc(Oc2ccccc2)c(C(=O)Nc2ccccc2)cn1
InChIKey: UYNXGJLIGHDSLP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.42, ALogP 4.27, HBA 4, HBD 3, PSA 92.35, QED 0.6
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2ccccc2)cn1
InChIKey: JONHESQYKRXXHZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.42, ALogP 3.61, HBA 5, HBD 4, PSA 108.04, QED 0.53
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: FQGIFVMQXGSXBK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 377.41, ALogP 3.01, HBA 6, HBD 4, PSA 120.93, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: IYJZRZIDVYDIHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccc(O)c2)c(C(=O)Nc2cccnc2)cn1
InChIKey: UNPWBBYTMMYTPY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.44
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)cn1
InChIKey: NHLOTGIWHZMOCX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.47, ALogP 3.63, HBA 7, HBD 4, PSA 126.5, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C1NCCCC1C2
InChIKey: QNEFWYSQFKTFTK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2.3, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C1C(CCCN1C)C2
InChIKey: MJOABFWEIOVMIY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.64, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Oc1cc2c(cc1O)C1NCCCC1C2
InChIKey: QIWLGVDDXIYFFV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 1.69, HBA 3, HBD 3, PSA 52.49, QED 0.56
Compound (SMILES): CN1CCCC2Cc3cc(O)c(O)cc3C21
InChIKey: CMNWERCMEQHPQT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP 2.04, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C1C(CCCN1C(C)=O)C2
InChIKey: JLHICCFTKKWGMM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 2.56, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1C(CCCN1C(=S)NCCN1CCCCC1)C2
InChIKey: BGYBSOCHWMXEFL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.59, ALogP 3.37, HBA 4, HBD 1, PSA 36.97, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C1C(CCCN1C(=S)Nc1ccc(F)c(F)c1F)C2
InChIKey: XLXJZBOXDPPJGG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.47, ALogP 4.83, HBA 3, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): c1c2c(cc3c1OCO3)C1NCCCC1C2
InChIKey: JFXHPCAKMLEPSV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 2.01, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CN1CCCC2Cc3cc4c(cc3C21)OCO4
InChIKey: COEIHSXPAHBTHA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.29, ALogP 2.35, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCC2Cc3cc4c(cc3C21)OCO4
InChIKey: ABNCXZLRMPDLES-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.38, ALogP 4.1, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(CN1CCCC2Cc3cc4c(cc3C21)OCO4)Nc1ccccc1
InChIKey: MPGOCIONUJWYAH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.42, ALogP 3.36, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCN(CC)C(=O)CN1CCCC2Cc3cc4c(cc3C21)OCO4
InChIKey: XQNGTLZCIPFWMM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 2.59, HBA 4, HBD 0, PSA 42.01, QED 0.85