lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cc2ccc1[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC/C=C(/C)CC[C@](C)(OC(C)=O)C2
InChIKey: URERBFYAQFSUNN-DVFGBSKFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 510.8, ALogP 9.18, HBA 3, HBD 0, PSA 35.53, QED 0.26
Compound (SMILES): CC(=O)O[C@@]1(C)CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(C)O)C1
InChIKey: CQOHHIQCEVNEMJ-PTULRISESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.8, ALogP 9.09, HBA 3, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1
InChIKey: FKMJXALNHKIDOD-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.42, ALogP 0.08, HBA 5, HBD 4, PSA 134.37, QED 0.23
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)cc2)cc1OC(C)=O
InChIKey: BMQNYWIGMJWHOX-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.5, ALogP 3.89, HBA 10, HBD 2, PSA 163.4, QED 0.31
Compound (SMILES): CC(=O)O[C@@]1(C)CCC(C)CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2CN2CCOCC2)C1
InChIKey: PWKGKXXMXHLSGK-ROEZPRNPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 567.9, ALogP 8.95, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1CCCCC1
InChIKey: CIMCFNRDIGWFCW-QSQFVUOQSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1021.23
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SBISAPJFLPILLA-ZUVHIXNHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 995.2, ALogP 0.65, HBA 11, HBD 10, PSA 315.59, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2C1C/C(=C\F)C(O)C1O
InChIKey: KOUXHHRRBXETSM-GORDUTHDSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Tested for binding affinity of compound against S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 265.25, ALogP -0.07, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2c3ccc(cc3C(=O)O)CC(O)CCC(C)CCC[C@]12C
InChIKey: STXMFQXJBAKHCC-KBPFWUMHSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.71, ALogP 7.85, HBA 2, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): CCOC(=O)/C=C/c1cc(CN(CC)Cc2ccncc2)cc(C(N)=O)c1
InChIKey: XQGQZLAMURTSHP-AATRIKPKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 367.45, ALogP 2.78, HBA 5, HBD 1, PSA 85.52, QED 0.54
Compound (SMILES): CCOC(=O)/C=C/c1cc(CN2CCN(c3ccccn3)CC2)cc(C(N)=O)c1
InChIKey: GKPVTQTVQVPDLH-VOTSOKGWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.48, ALogP 2.08, HBA 6, HBD 1, PSA 88.76, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UZNVPIMEQLVCMY-BLYJGPFASA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 947.15, ALogP 0.06, HBA 11, HBD 10, PSA 315.59, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C1CCCCC1
InChIKey: MWEBSGSRADCRQK-KMVXVDKCSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 987.22, ALogP 0.99, HBA 11, HBD 10, PSA 315.59, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: QEIWZPMGZNQAGF-KMVXVDKCSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 981.17, ALogP 0.26, HBA 11, HBD 10, PSA 315.59, QED 0.04
Compound (SMILES): CCOC(=O)/C=C/c1cc(CSc2nnc(-c3ccccn3)o2)cc(C(N)=O)c1
InChIKey: JKQHPXKAEIXZPU-VOTSOKGWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 410.46, ALogP 3.1, HBA 8, HBD 1, PSA 121.2, QED 0.34
Compound (SMILES): CC(=O)O[C@@]1(C)CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(C)=O)C1
InChIKey: XSYQHJFCWQFQLT-GKQYAEJYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.79, ALogP 9.24, HBA 3, HBD 0, PSA 43.37, QED 0.21
Compound (SMILES): CN1Cc2c(CO)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: SWMIJRCKXMRRTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 277.71, ALogP 1.6, HBA 4, HBD 1, PSA 58.36, QED 0.86
Compound (SMILES): O=C(NC1=NCCS1)c1cc(O)c(O)c(O)c1
InChIKey: NTBBUWBAFBYPGL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 254.27, ALogP 0.64, HBA 6, HBD 4, PSA 102.15, QED 0.55
Compound (SMILES): O=C(O)Cc1cccc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIKey: CNRROMUYEMRYQF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 337.32, ALogP 3.93, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: RCKKCRGFSNQVIE-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 485.37, ALogP 5.29, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(OC)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIKey: PSTYZGXBVHSCTQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity using [3H]LTB4 radioligand binding to leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.52, ALogP 4.54, HBA 6, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: YIVLVQCCQGQDTD-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 525.43, ALogP 5.87, HBA 3, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1CCC(C)CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)C1
InChIKey: OFDNBSPPDQDPAL-XMJXBGPOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 498.75, ALogP 8.42, HBA 3, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(-c2noc(N)n2)cc(C(C)(C)C)c1O
InChIKey: XYMNDZSIFXWFJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.38, ALogP 3.62, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
InChIKey: IQVPRIHMNPAIMY-MHZLTWQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.72, ALogP 5.21, HBA 6, HBD 2, PSA 95.94, QED 0.17
Compound (SMILES): CCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@@]2(O)[C@H]1Cc1ccc(OC)c(O)c13
InChIKey: CQFZVTKUQVHADR-NQHRYMMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO radioligand from Opioid receptor mu 1
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.51, ALogP 3.3, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C
InChIKey: YIRJFMWHEYQHJJ-XHXCLNLRSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 995.2, ALogP 0.65, HBA 11, HBD 10, PSA 315.59, QED 0.04
Compound (SMILES): CN1Cc2c(CCl)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: YRUBZMJUTFFYRW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 296.16, ALogP 2.85, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): CCOCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: WCMCOWVIKHTVQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 305.77, ALogP 2.65, HBA 4, HBD 0, PSA 47.36, QED 0.88
Compound (SMILES): COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 291.74, ALogP 2.26, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): CCCCCCCCCCCCC(F)(F)C(=O)C[C@H]1CC[C@]2(C)CCCC[C@H]2C1
InChIKey: LNMDIGIMSSIYGF-LSQMVHIFSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of pancreatic cholesterol esterase using p-nitrophenylacetate or cholesteryl [1-14C]-oleate as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.65, ALogP 8.89, HBA 1, HBD 0, PSA 17.07, QED 0.26
Compound (SMILES): C[C@@]12CCCC[C@H]1C[C@@H](CC(=O)C(F)(F)C(F)(F)F)CC2
InChIKey: QUZXPYVCZFSMAJ-GVXVVHGQSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of pancreatic cholesterol esterase using p-nitrophenylacetate or cholesteryl [1-14C]-oleate as substrates
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 5.14, HBA 1, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): CCCCC1=NC(C)(c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MAFSOCFHKKTPTN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.54, ALogP 5.9, HBA 3, HBD 1, PSA 69.97, QED 0.47
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2c3ccc(cc3CO)C[C@@H](O)CCC(C)CCC[C@]12C
InChIKey: XNBOHAUDJPAPCB-WEIWOABCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.73, ALogP 7.64, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2c3ccc(cc3C(=O)O)CC(=O)CCC(C)CCC[C@]12C
InChIKey: RDSUPBNWZZGNKW-YBTOPQDHSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 454.7, ALogP 8.06, HBA 2, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): CCOC(=O)/C=C/c1cccc(C(N)=O)c1
InChIKey: PCTAVPQJZOAOKC-VOTSOKGWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.24, ALogP 1.36, HBA 3, HBD 1, PSA 69.39, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: YWNMWDMPRXDQSP-WIIYFNMSSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.53, ALogP 2.73, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: YWNMWDMPRXDQSP-JKSFWZLDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 2.73, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)N)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: PLQXDEDATDHCQS-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 470.64, ALogP 3.21, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)N)s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: CDIHUEPCASFEOL-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.65, ALogP 3.48, HBA 5, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): CCOC(=O)/C=C/c1cc(CN(CC(=O)OCC)Cc2ccccc2)cc(C(N)=O)c1
InChIKey: BWJUYOKJHKEVGO-ZHACJKMWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.93, HBA 6, HBD 1, PSA 98.93, QED 0.44
Compound (SMILES): NC(=O)c1ccc2c(c1)C=CC2=O
InChIKey: NYLQNKGRUHGHSL-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 173.17, ALogP 0.99, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)c2ccco2)c1
InChIKey: KGDWOFCVTQYMIH-VOTSOKGWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 241.25, ALogP 2.27, HBA 3, HBD 1, PSA 73.3, QED 0.66
Compound (SMILES): CC(=O)c1cc2ccc1[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC/C=C(/C)CC[C@](C)(O)C2
InChIKey: ZMPWOTIAAZKMSB-HBGOTERESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.75, ALogP 8.67, HBA 2, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): COC(=O)c1cc2ccc1[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC/C=C(/C)CCC(=O)C2
InChIKey: MPBBVCREOZICFM-HRMXSXNQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.71, ALogP 8.07, HBA 3, HBD 0, PSA 43.37, QED 0.31
Compound (SMILES): CCCCC1=NC(CC)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BBSMJWBAZLIZEK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.62, ALogP 6.71, HBA 3, HBD 1, PSA 69.97, QED 0.45
Compound (SMILES): C/C1=C/CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2CO)C[C@@H](O)CC1
InChIKey: PXBWNGKEUOCNRT-PZWZCXTDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.71, ALogP 7.56, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(OCC)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIKey: LPFPHQWYGNLZEY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity using [3H]LTB4 radioligand binding to leukotriene B4 receptor in human neutrophil binding assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 458.55, ALogP 4.93, HBA 6, HBD 2, PSA 94.45, QED 0.44
Compound (SMILES): Nc1nc(-c2ccccc2)ns1
InChIKey: OYAHSBDYBOBAAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)no1.O=C(O)C(F)(F)F
InChIKey: QPYKESGJRJWVKI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 402.84, ALogP 3.05, HBA 8, HBD 2, PSA 127.33, QED 0.67
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: ZCFDNOOYINVEBV-OSADXMDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 by the displacement of [3H]DAMGO radioligand in rat brain membranes
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 414.55, ALogP 4.58, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): Cc1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)ccn1
InChIKey: HVMLRZOTPVNECO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 328.38, ALogP 3.78, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LCPYFBSBBAXCRH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 406.53, ALogP 5.54, HBA 3, HBD 1, PSA 69.97, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C2(Cc3ccc4c(c3)OCO4)OCCO2)c1Cl
InChIKey: GPXLRTHWGLZAPY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 484.94, ALogP 3.67, HBA 9, HBD 1, PSA 109.12, QED 0.56
Compound (SMILES): CCOC(C)=O.Cc1noc(NS(=O)(=O)c2ccsc2/C(Cc2ccc3c(c2)OCO3)=N\O)c1Cl
InChIKey: SUPLYVLRCHYSKB-XHFAFUTOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.9, ALogP 3.65, HBA 9, HBD 2, PSA 123.25, QED 0.33
Compound (SMILES): CC(C)c1ccc2c(CCCCS(=O)(=O)Nc3ccccc3)cc(C(=O)O)c-2cc1
InChIKey: RSARHIXNYFJZPC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 425.55, ALogP 5.38, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GGXDLXDHGKHOEN-MHZLTWQESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 437.59, ALogP 6.09, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)C(C)(C)C
InChIKey: RTUNBOPBBCULLC-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 512.74, ALogP 6.52, HBA 4, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1Br
InChIKey: MEXIZICSHQFANT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 442.32, ALogP 3.86, HBA 6, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.93, ALogP 3.74, HBA 2, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): O=C(O)CN(Cc1ccccc1)C(=S)CCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: MBYILAJXNGZGGZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.47, ALogP 4.56, HBA 4, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): O=C(O)CN(Cc1ccccc1)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: SNQXOMFMLUUZRK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 408.4, ALogP 3.76, HBA 4, HBD 1, PSA 70.5, QED 0.6
Compound (SMILES): CCCCC1=NC(C2CC2)(C2CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FQVWHIPNXPBODO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.55, ALogP 5.54, HBA 3, HBD 1, PSA 69.97, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](C)C(=O)O
InChIKey: LAFIJJOQVCCNOS-COXVUDFISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 0.95, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCC(N)=O
InChIKey: HJAQMJATMQOAIW-SYBRLPANSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 580.77, ALogP 4.57, HBA 5, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(Cc2ccc3c(c2)OCO3)N(C)C)c1Cl.O=C(O)C(F)(F)F
InChIKey: BWYOGBFHWDWFDG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 469.97, ALogP 4.07, HBA 8, HBD 1, PSA 93.9, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)NC(CC(C)C)P(=O)(O)O
InChIKey: SHCPGGYTZOGZJG-GPJFCIFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.54, ALogP 2.02, HBA 5, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): CCCCC1=NC(C)(CC(C)CC(C)C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SZNQOMKIVJWSOF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.63, ALogP 6.81, HBA 3, HBD 1, PSA 69.97, QED 0.4
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1ccccc1
InChIKey: JWXOLXZYHPKDLX-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 555.69, ALogP 4.46, HBA 9, HBD 3, PSA 126.46, QED 0.32
Compound (SMILES): CCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RWVKKWCBMHVENT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.59, ALogP 6.32, HBA 3, HBD 1, PSA 69.97, QED 0.52
Compound (SMILES): C=CC[C@@]1(O)CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)C1
InChIKey: YENPUEYHRDEXGM-KYSVCXNISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 494.76, ALogP 8.72, HBA 2, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N2CCCCC2)CC1
InChIKey: KDRZYBZCBYKLPL-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.62, ALogP 6.44, HBA 6, HBD 1, PSA 69.2, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCNC1
InChIKey: HREICXYSTRPUKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.44, ALogP 4.01, HBA 6, HBD 2, PSA 77.99, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOC1
InChIKey: GONCOGHZCWCVGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 372.43, ALogP 4.43, HBA 6, HBD 1, PSA 75.19, QED 0.57
Compound (SMILES): CC[C@@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)(O)O
InChIKey: WKAFHMQHWQPVLN-SQNIBIBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 443.48, ALogP 1.39, HBA 5, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: WHTRIFCXCJYQKX-SSEXGKCCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Mus musculus
UniProt: P33434
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 633.79, ALogP 4.79, HBA 7, HBD 3, PSA 125.04, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](N)Cc1ccc(O)cc1
InChIKey: YHHZPKZWLJMFTK-HCYRYNJFSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1201.44
Compound (SMILES): CC(C)CN([C@@H](CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MVTUAPMXVXQWFM-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Mus musculus
UniProt: P33434
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 512.7, ALogP 5.2, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XXNCZTSFXIANIO-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.6, ALogP 3.63, HBA 5, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)C(C)(C)Cc1ccccc1
InChIKey: KNHHEGBUUFWWFF-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 596.78, ALogP 5.02, HBA 9, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)c1ccccc1
InChIKey: CUIYKFICQYRIMQ-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 596.78, ALogP 5.12, HBA 9, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COc1cc(Cc2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: XHHBBSIBRLADLF-YIPNQBBMSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 594.76, ALogP 4.48, HBA 9, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): CC(C)c1ccc2c(CCC/C=N/N=C(\S)Nc3ccc(Cl)cc3)cc(C(=O)[O-])c-2cc1.[Na+]
InChIKey: MOJRTENLOXXBIS-RRIBZKRYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.02, ALogP 6.97, HBA 3, HBD 3, PSA 74.05, QED 0.11
Compound (SMILES): CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)(O)O
InChIKey: WKAFHMQHWQPVLN-BZSNNMDCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.48, ALogP 1.39, HBA 5, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): CCCC(NC(CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)(O)O
InChIKey: KEEVKYBRVKNTDV-XBMUEBEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.51, ALogP 1.78, HBA 5, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1Cl
InChIKey: NVIPEHOVDZROBC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 525.01, ALogP 3.19, HBA 9, HBD 1, PSA 114.21, QED 0.52
Compound (SMILES): CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: QIBQVFYOTMPEIP-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 496.05, ALogP 5.12, HBA 4, HBD 2, PSA 100.54, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2nc(O)c3ccccc3c2c1
InChIKey: KLNFQJDLPUPRJZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 240.22, ALogP 3, HBA 4, HBD 1, PSA 76.26, QED 0.4
Compound (SMILES): O=C([O-])c1ccc2c(c1)nc(O)c1ccccc12.[Na+]
InChIKey: PNSVPOPZXULHRQ-UHFFFAOYSA-M
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 239.23, ALogP 2.38, HBA 2, HBD 2, PSA 70.16, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(O)c1ccccc12
InChIKey: VBQPUTKXPMHSTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 253.26, ALogP 2.88, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): CCCCC1=NC(C)(C2CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YRNINDDFRJVSHB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.51, ALogP 5.15, HBA 3, HBD 1, PSA 69.97, QED 0.66
Compound (SMILES): C/C1=C/CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C=O)C[C@@H](O)CC1
InChIKey: WFHYSJRWYJHNJM-PZWZCXTDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.7, ALogP 7.89, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): C=CC[C@]1(O)CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)C1
InChIKey: YENPUEYHRDEXGM-XIZNSRHLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 494.76, ALogP 8.72, HBA 2, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cccc(C(N)=O)c1
InChIKey: QNKQPNUIHKCGNO-YRNVUSSQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for irreversible inhibition of Human Rhinovirus (HRV) 3C Protease.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 244.25, ALogP 1.26, HBA 4, HBD 1, PSA 93.18, QED 0.49
Compound (SMILES): COCCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)[C@](C)(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VMLMLBDLJQKCJT-OVUYURIWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 567.77, ALogP 5.34, HBA 5, HBD 3, PSA 105.76, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: ZYOSMLUSASXSFL-UCGGBYDDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: JYHSUKFYEJIWBW-VXPBITRUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 531.65, ALogP 4.26, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): CC(N)Cc1ccc(Cl)c(Cl)c1
InChIKey: PUFDZMUCDFIRQY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 204.1, ALogP 2.88, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QPBOXVPNTFNLGR-VEUFVCKOSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1029.21
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TZIQBBIOLRQFFQ-JDXIYJQUSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1034.23
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1CCCCC1
InChIKey: NZAUDYCEJZUWIT-QSQFVUOQSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 997.25, ALogP 2.27, HBA 10, HBD 9, PSA 286.91, QED 0.06
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CNS(C)(=O)=O)OCO3)c1Cl.O=C(O)C(F)(F)F
InChIKey: XZCVSWQKYWATLY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.01, ALogP 2.53, HBA 10, HBD 3, PSA 165.93, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N2CCCCC2)CC1
InChIKey: KDRZYBZCBYKLPL-ZRZAMGCNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.62, ALogP 6.44, HBA 6, HBD 1, PSA 69.2, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: SJZAIZODYOMHAN-BJVWNITCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 1320.37
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
InChIKey: WZBNEZWCNKUOSM-VOTSOKGWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability ot displace [3H]CPP binding to N-methyl-D-aspartate glutamate receptor 1
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 375.21, ALogP 4.82, HBA 2, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)NC(C)P(C)(=O)O
InChIKey: ATJFRSLOLWYGSV-UYJHFMRCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP 1.72, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): CC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-AWEZNQCLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)(O)O
InChIKey: WKAFHMQHWQPVLN-FGTMMUONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 443.48, ALogP 1.39, HBA 5, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)NC(=O)c2ccc3c(c2)OCO3)c1Br
InChIKey: JHZBVAHDLOSSCU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.34, ALogP 2.91, HBA 9, HBD 2, PSA 136.83, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: SUCQKPUTZDUCKO-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 456.63, ALogP 5.01, HBA 4, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): CCOC(=O)/C=C/c1cc(O)cc(C(N)=O)c1
InChIKey: KTCQHEXVJHIZLJ-ONEGZZNKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.24, ALogP 1.07, HBA 4, HBD 2, PSA 89.62, QED 0.6
Compound (SMILES): CCOC(=O)/C=C/c1cc(C(N)=O)ccc1C
InChIKey: VYGIVLFYVKJJLR-VOTSOKGWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 1.67, HBA 3, HBD 1, PSA 69.39, QED 0.63
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DDJRBTANSYPPCR-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.63, ALogP 4.04, HBA 8, HBD 1, PSA 93.17, QED 0.42
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: FXQFQTDJCPCULX-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 526.69, ALogP 4.43, HBA 9, HBD 2, PSA 97.36, QED 0.37