lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc(OC(C)C)n1
InChIKey: OAPXAIALAGVOLO-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.94, ALogP 3.85, HBA 8, HBD 2, PSA 103.38, QED 0.53
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc(OC(C)C)n1
InChIKey: MBXYEBYZZIHQQS-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 436.87, ALogP 3.39, HBA 8, HBD 2, PSA 116.52, QED 0.55
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: WHZOVHYOMMEBKA-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.96, ALogP 3.89, HBA 8, HBD 3, PSA 106.18, QED 0.48
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: GNMILZQJXYJNLC-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.89, ALogP 3.42, HBA 8, HBD 3, PSA 119.32, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc(CC(C)C)n1
InChIKey: ZMDMBZLDKVZLCF-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 450.97, ALogP 4.26, HBA 7, HBD 2, PSA 94.15, QED 0.53
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc(CC(C)C)n1
InChIKey: GERZIJBHMGUQDR-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.9, ALogP 3.8, HBA 7, HBD 2, PSA 107.29, QED 0.55
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4COC(=O)N4)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: AXIQPQOUWQZQMI-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 477.95, ALogP 4.68, HBA 8, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4COC(=O)N4)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: QBJCFCYZENEIJY-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.88, ALogP 4.21, HBA 8, HBD 2, PSA 111.4, QED 0.54
Compound (SMILES): O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: CTMKIRXPVZYQJP-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 362.41, ALogP 4.92, HBA 5, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)C(C)c3ccc(CC(C)C)cc3)CC2)cc1
InChIKey: NFEUFGLHZLMBSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.57, ALogP 5.17, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1
InChIKey: XVXQFRUSRFEBSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 392.54, ALogP 4.87, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(C(=O)C(C)c2ccc(CC(C)C)cc2)CC1
InChIKey: PFQRSXWJRKUUCO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.57, ALogP 5.17, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(C(=O)C(C)c2ccc(CC(C)C)cc2)CC1
InChIKey: RJYYVPPZQLWHRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.57, ALogP 4.87, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: OLWLDNBWOTWKJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.65, ALogP 6.16, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)cc1
InChIKey: CYVRSLRJZIUSHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 426.99, ALogP 5.52, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIKey: UPSSKINWHAPVMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.99, ALogP 5.52, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cc1
InChIKey: ABYIZLPAZZJEKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 426.99, ALogP 5.52, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(C(=O)Nc3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: QTFRZJCIUWIREP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 437.54, ALogP 4.77, HBA 4, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)C(C)c3ccc(CC(C)C)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: KKEWVQGGOXZNCE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 467.57, ALogP 4.78, HBA 5, HBD 1, PSA 101.78, QED 0.44
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: LPTRJFNBKZJPRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 437.54, ALogP 4.77, HBA 4, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: YTCDYABIHPSGAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.64, ALogP 5.66, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)Nc2ccccc2)cc1
InChIKey: LACWJXZWFFIAMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 366.51, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: QUJMGSISPZGVFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 396.53, ALogP 4.53, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CCc1ccccc1NC(=O)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: KDSWNMAGZTZHMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.56, ALogP 5.09, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: JUTXDMYMFUTCGU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.61, ALogP 5.82, HBA 2, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)CCCNC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIKey: UBECLXXXSCQLNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.53, ALogP 4.53, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)Nc2ccc(N)cc2)cc1
InChIKey: SZLHZPSRNICFQG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.52, ALogP 4.11, HBA 3, HBD 3, PSA 84.22, QED 0.45
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)Nc2ccccc2N)cc1
InChIKey: FHXLOCLDXVOGLZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 381.52, ALogP 4.11, HBA 3, HBD 3, PSA 84.22, QED 0.45
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: GXAMYQJUFWPLNG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.95, ALogP 5.18, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: SVBWEJQNEZWCDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.98, ALogP 5.49, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCNC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIKey: VJHBPFAOSDZGRR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.38, ALogP 5.23, HBA 2, HBD 3, PSA 70.23, QED 0.5
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VTCMCJLANOHVLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 316.42, ALogP 0.94, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCc1ccc(F)cc1
InChIKey: XBQOGUAYYLVMFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 290.32, ALogP 0.31, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCCc1ccccc1
InChIKey: QVILVXVEGYBKCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 286.35, ALogP 0.22, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC(C)c1ccccc1
InChIKey: GMCKOXKDXAZIKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 286.35, ALogP 0.73, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCCCCCNS(=O)(=O)NCCC(=O)OC
InChIKey: ZAEHCECCOJVEKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 266.36, ALogP 0.55, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCC(C)C
InChIKey: NHXPQVVXNYHHSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 238.31, ALogP -0.37, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)NCc1ccc(F)cc1)C(C)C
InChIKey: WMYTWGUAILWPRX-LBPRGKRZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 318.37, ALogP 0.95, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCc1ccc(F)cc1
InChIKey: MJNNPXXMHOVPIQ-INIZCTEOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.41, ALogP 1.53, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)NCC(C)C)C(C)C
InChIKey: RAZLRPAFVUTHLL-VIFPVBQESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 266.36, ALogP 0.26, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCC(C)C
InChIKey: LIGUCICXHDJAMS-ZDUSSCGKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 314.41, ALogP 0.85, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC(C)NCc1cccc2[nH]c3ccccc3c12
InChIKey: FQDRVQDEPDZKCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 238.33, ALogP 3.82, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CCNCc1cccc2[nH]c3cc(Cl)ccc3c12
InChIKey: PLIFLXOUJPNJNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 258.75, ALogP 4.08, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(C(=O)/C=C/c3ccc(O)c(OC)c3)C(C)C)c12
InChIKey: HNNVVYKBVGZLAU-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 444.53, ALogP 5.49, HBA 4, HBD 2, PSA 74.79, QED 0.37
Compound (SMILES): CCN(Cc1cccc2[nH]c3cc(OC)ccc3c12)C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: UHESTEZGCGWYTJ-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 430.5, ALogP 5.11, HBA 4, HBD 2, PSA 74.79, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(C(=O)/C=C/c3ccc(O)c(OC)c3)C3CCCC3)c12
InChIKey: HGJWLSRIDADYDV-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 470.57, ALogP 6.03, HBA 4, HBD 2, PSA 74.79, QED 0.32
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(C(=O)/C=C/c3ccc(O)c(OC)c3)C3CCCCC3)c12
InChIKey: FVAZNLYVBBCIRD-FOWTUZBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.6, ALogP 6.42, HBA 4, HBD 2, PSA 74.79, QED 0.3
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(Cc3ccccc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c12
InChIKey: RVFHCIWAYRUXGZ-FOWTUZBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.58, ALogP 6.29, HBA 4, HBD 2, PSA 74.79, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2cccc3[nH]c4ccccc4c23)C(C)C)ccc1O
InChIKey: CBEQHARBUNEXIY-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 414.51, ALogP 5.49, HBA 3, HBD 2, PSA 65.56, QED 0.41
Compound (SMILES): CCN(Cc1cccc2[nH]c3ccccc3c12)C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: HPBZEEKTQBBMJC-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.48, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2cccc3[nH]c4ccccc4c23)C2CCCC2)ccc1O
InChIKey: QTJOYFVGNGDFFB-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.54, ALogP 6.02, HBA 3, HBD 2, PSA 65.56, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2cccc3[nH]c4ccccc4c23)C2CCCCC2)ccc1O
InChIKey: GOLZVUVDEQIUEA-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 6.41, HBA 3, HBD 2, PSA 65.56, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2ccccc2)Cc2cccc3[nH]c4ccccc4c23)ccc1O
InChIKey: JAKPSZRITXQAMX-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.55, ALogP 6.28, HBA 3, HBD 2, PSA 65.56, QED 0.28
Compound (SMILES): CCN(Cc1cccc2[nH]c3cc(Cl)ccc3c12)C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: YVAXITGHSDJYIT-XYOKQWHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.92, ALogP 5.75, HBA 3, HBD 2, PSA 65.56, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: BVUGOXPVDVQVNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.88, ALogP 3.45, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SCc1cn(-c3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: KOOWMHLTANBRDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.46, ALogP 2.8, HBA 6, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc3c(n2)-c2ccccc2NC3)cc1
InChIKey: RZZWDEXUUCGWCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.38, ALogP 2.11, HBA 5, HBD 2, PSA 90.01, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)NCc1cn(-c3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: PVVGDCFBUHYVLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.41, ALogP 2.42, HBA 5, HBD 2, PSA 90.01, QED 0.75
Compound (SMILES): COc1ccc2c(c1)SCc1ccc(N(C)CC(=O)O)cc1-2
InChIKey: JJCKKMWEONXEBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.39, ALogP 3.49, HBA 4, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COc1ccc2c(c1)SCc1ccc(NCC(=O)O)cc1-2
InChIKey: YYNQKYZSQBSIPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5975 nM (pChEMBL 5.21999979019165)
Descriptors: MW 301.37, ALogP 3.46, HBA 4, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): COc1ccc2c(c1)SCc1ccc(NCC[C@H](N)C(=O)O)cc1-2
InChIKey: QJJXRZOPIPNQBM-INIZCTEOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 344.44, ALogP 3.18, HBA 5, HBD 3, PSA 84.58, QED 0.75
Compound (SMILES): CN(CC(=O)O)c1ccc2c(c1)-c1cccnc1SC2
InChIKey: KYXBVKANDRMCNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 286.36, ALogP 2.88, HBA 4, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): Cc1ccc2c(n1)SCc1ccc(N(C)CC(=O)O)cc1-2
InChIKey: CSHRVEYSOKJYMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6185 nM (pChEMBL 5.210000038146973)
Descriptors: MW 300.38, ALogP 3.18, HBA 4, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIKey: NOACBRAIEONKTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.46, ALogP 3.14, HBA 6, HBD 2, PSA 97.97, QED 0.73
Compound (SMILES): COc1ccc2c(c1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: JTNVKAZVOKYQFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 400.49, ALogP 3.15, HBA 7, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: VARBZMKGVIDKRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 404.9, ALogP 3.79, HBA 6, HBD 2, PSA 97.97, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1
InChIKey: PCEYMHUIWPGXAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 371.45, ALogP 2.54, HBA 7, HBD 2, PSA 110.86, QED 0.73
Compound (SMILES): Cc1ccc2c(n1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: ZOEYPWOMIXAXOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.47, ALogP 2.84, HBA 7, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O
InChIKey: ZUDLCPWNXNYUFW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 11.66 nM (pChEMBL 7.929999828338623)
Descriptors: MW 431.42, ALogP 3.14, HBA 4, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(F)nc2)cc1)P(=O)(O)O
InChIKey: XMXCQGFKYDSJLX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.36, ALogP 2.33, HBA 4, HBD 3, PSA 116.59, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1
InChIKey: VKONUXHCJZOMEM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.44, ALogP 3.16, HBA 4, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)C(N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O
InChIKey: UHXPHVQOXYZQPP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 521.55, ALogP 5.05, HBA 4, HBD 2, PSA 104.14, QED 0.34
Compound (SMILES): COCc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1
InChIKey: UTQYLTHEKZONGY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 3, HBA 5, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCCF)P(=O)(O)O)cc2)cc1
InChIKey: CZWJAEJHLBICAX-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.45, ALogP 3.67, HBA 4, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CCCCCF)P(=O)(O)O)cc2)cc1
InChIKey: CZWJAEJHLBICAX-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.45, ALogP 3.67, HBA 4, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CCC(=O)N4)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: LGODQJDLYGIZAT-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 475.98, ALogP 4.85, HBA 7, HBD 2, PSA 89.03, QED 0.51
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4CCC(=O)N4)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: FCCOWPIOFUJSTA-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.91, ALogP 4.38, HBA 7, HBD 2, PSA 102.17, QED 0.54
Compound (SMILES): CC(=O)N1CCOC[C@@H]1COc1cc(Cl)c(-c2nnc(-c3cc(C)nc(NC(C)C)c3)s2)cc1F
InChIKey: HQXWMQPHFAEFTF-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 520.03, ALogP 4.81, HBA 8, HBD 1, PSA 89.47, QED 0.48
Compound (SMILES): CC(=O)N1CCOC[C@@H]1COc1cc(Cl)c(-c2noc(-c3cc(C)nc(NC(C)C)c3)n2)cc1F
InChIKey: OMDQRWUBLCIGBR-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 503.96, ALogP 4.35, HBA 8, HBD 1, PSA 102.61, QED 0.51
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CNC(=O)CO4)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: XSDXLXDCPHTPBR-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 491.98, ALogP 4.08, HBA 8, HBD 2, PSA 98.26, QED 0.51
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4CNC(=O)CO4)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: WRZAUKAJCCEUHI-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.91, ALogP 3.61, HBA 8, HBD 2, PSA 111.4, QED 0.53
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(O[C@@H]4CCC(=O)NC4)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: OGEGBQYKDQPWOL-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.98, ALogP 4.85, HBA 7, HBD 2, PSA 89.03, QED 0.53
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(O[C@@H]4CCC(=O)NC4)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: UVUXMROBQFJCJE-CQSZACIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.91, ALogP 4.38, HBA 7, HBD 2, PSA 102.17, QED 0.56
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(O[C@H]4CCC(=O)NC4)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: OGEGBQYKDQPWOL-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.98, ALogP 4.85, HBA 7, HBD 2, PSA 89.03, QED 0.53
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(O[C@H]4CCC(=O)NC4)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: UVUXMROBQFJCJE-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.91, ALogP 4.38, HBA 7, HBD 2, PSA 102.17, QED 0.56
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(O[C@@H]4CNC(=O)C4)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: VSOIZIDEMKQTBD-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 461.95, ALogP 4.46, HBA 7, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(O[C@@H]4CNC(=O)C4)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: WOZDKZDZNBNPSE-ZDUSSCGKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 445.88, ALogP 3.99, HBA 7, HBD 2, PSA 102.17, QED 0.59
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: JFPKQYGTDPWBBT-PKOBYXMFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.98, ALogP 4.72, HBA 8, HBD 2, PSA 89.39, QED 0.51
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: LOCYVZXAJOVCKR-PKOBYXMFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.91, ALogP 4.25, HBA 8, HBD 2, PSA 102.53, QED 0.54
Compound (SMILES): Cc1cc(-c2nnc(-c3cc(F)c(O[C@H]4COC[C@H]4O)cc3Cl)s2)cc(NC(C)C)n1
InChIKey: CHPSZIOBBIFCFX-AEFFLSMTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 464.95, ALogP 4.33, HBA 8, HBD 2, PSA 89.39, QED 0.56
Compound (SMILES): Cc1cc(-c2nc(-c3cc(F)c(O[C@H]4COC[C@H]4O)cc3Cl)no2)cc(NC(C)C)n1
InChIKey: XQJZYWZKLAIQJX-AEFFLSMTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.88, ALogP 3.86, HBA 8, HBD 2, PSA 102.53, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)c(F)c3)no2)cc(NC(C)C)n1
InChIKey: CZFRNCLZVNRTAE-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 427.44, ALogP 3.55, HBA 8, HBD 2, PSA 111.4, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)cc3)no2)cc(NC(C)C)n1
InChIKey: WZSCAKIPIQUIMB-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 409.45, ALogP 3.41, HBA 8, HBD 2, PSA 111.4, QED 0.61
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)cn3)no2)cc(NC(C)C)n1
InChIKey: QNRXKEOKIAKUGO-AWEZNQCLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.43, ALogP 2.81, HBA 9, HBD 2, PSA 124.29, QED 0.6
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)c(C)n3)no2)cc(NC(C)C)n1
InChIKey: KMAJGFWVDUOCAM-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.46, ALogP 3.12, HBA 9, HBD 2, PSA 124.29, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)c(C)n3)no2)cc(CC(C)C)n1
InChIKey: ZRICGQPTMFMPGV-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.47, ALogP 3.5, HBA 8, HBD 1, PSA 112.26, QED 0.61
Compound (SMILES): Cc1cc(-c2nc(-c3cc(C)c(OC[C@H]4COC(=O)N4)cn3)no2)cc(NC(C)C)n1
InChIKey: ZZOSCJLIYXGLDK-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.46, ALogP 3.12, HBA 9, HBD 2, PSA 124.29, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3cc(C)c(OC[C@H]4COC(=O)N4)cn3)no2)cc(CC(C)C)n1
InChIKey: PWFGRQALJMGJSS-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.47, ALogP 3.5, HBA 8, HBD 1, PSA 112.26, QED 0.61
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)nc3)no2)cc(NC(C)C)n1
InChIKey: IGWDOPNEMUICPR-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.43, ALogP 2.81, HBA 9, HBD 2, PSA 124.29, QED 0.6