lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)c(C)c3)no2)cc(CC(C)C)n1
InChIKey: JCTXWVZMEJDVGZ-SFHVURJKSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.47, ALogP 3.5, HBA 8, HBD 1, PSA 112.26, QED 0.61
Compound (SMILES): Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)cn3)no2)cc(NC(C)C)n1
InChIKey: NTYMKIALWWRFCA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.42, ALogP 2.2, HBA 10, HBD 2, PSA 137.18, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)cn3)no2)cc(CC(C)C)n1
InChIKey: ABZDAEIKVWOCAQ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.43, ALogP 2.58, HBA 9, HBD 1, PSA 125.15, QED 0.63
Compound (SMILES): Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)c(C)n3)no2)cc(NC(C)C)n1
InChIKey: HIWNLCVVOZWAKB-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 425.45, ALogP 2.51, HBA 10, HBD 2, PSA 137.18, QED 0.58
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(O[C@H]4CCC(=O)NC4)c(C)n3)no2)cc(NC(C)C)n1
InChIKey: SFBFJQXHRYGKHV-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.49, ALogP 3.29, HBA 8, HBD 2, PSA 115.06, QED 0.62
Compound (SMILES): Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H]4CCC(=O)N4)c(C)n3)no2)cc(CC(C)C)n1
InChIKey: SDCQNJRPSLMFIT-SFHVURJKSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.53, ALogP 3.97, HBA 7, HBD 1, PSA 103.03, QED 0.6
Compound (SMILES): Cc1nc(CC(C)C)cc(-c2nc(-c3ccc(O[C@@H]4CCC(=O)NC4)c(F)c3)no2)n1
InChIKey: GMEODUAZQQLOFF-MRXNPFEDSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.46, ALogP 3.5, HBA 7, HBD 1, PSA 103.03, QED 0.64
Compound (SMILES): Cc1nc(CC(C)C)cc(-c2nc(-c3cc(F)c(O[C@@H]4CCC(=O)N(C)C4)cc3Cl)no2)n1
InChIKey: MUINZQQLLPFAQS-OAHLLOKOSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.94, ALogP 4.49, HBA 7, HBD 0, PSA 94.24, QED 0.52
Compound (SMILES): COc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3OC(C)(C)C=CC3(CC=C(C)C)C2=O)cc1O
InChIKey: ZENXIXUHFOLCLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 506.64, ALogP 6.62, HBA 6, HBD 2, PSA 93.06, QED 0.29
Compound (SMILES): COc1ccc(CC/C(O)=C2\C(=O)C(CC=C(C)C)=C3OC(C)(C)C=CC3(CC=C(C)C)C2=O)cc1O
InChIKey: BCOKIBKYEDKYNI-RWEWTDSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.64, ALogP 6.62, HBA 6, HBD 2, PSA 93.06, QED 0.18
Compound (SMILES): COc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3OC(C)(C)C=CC3(CC=C(C)C)C2=O)cc1
InChIKey: IKSIWVINNUSXPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 490.64, ALogP 6.91, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): COC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: CPUWTXJIWZVTKG-HANTZDOSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 545.99, ALogP 3.87, HBA 8, HBD 3, PSA 140.13, QED 0.27
Compound (SMILES): Nc1n[nH]c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccc12
InChIKey: FPYZHLSIZHYDRL-PQCZLFTGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 527.98, ALogP 3.15, HBA 8, HBD 4, PSA 156.5, QED 0.23
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: QVMGBIWUCADQAI-VMMLISQSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 555.98, ALogP 3.24, HBA 8, HBD 4, PSA 154.89, QED 0.21
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMPAHDTULKAUPN-SYZXBLONSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: DRNNIJVASSWYII-NWMLYGLHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.97, ALogP 3.32, HBA 7, HBD 3, PSA 139.1, QED 0.27
Compound (SMILES): NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: ALMCJLSDCHRPPQ-SYZXBLONSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 515.96, ALogP 2.79, HBA 7, HBD 3, PSA 144.89, QED 0.29
Compound (SMILES): N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: BSDZOISNKQJKRM-NWMLYGLHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 497.95, ALogP 3.57, HBA 7, HBD 2, PSA 125.59, QED 0.36
Compound (SMILES): COC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
InChIKey: HADFRPUJFZOUES-YYVWFHOOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 545.99, ALogP 3.87, HBA 8, HBD 3, PSA 140.13, QED 0.27
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: COFIKGMOVADSSV-FQTAANOTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnn[nH]2)cc1
InChIKey: YGQQLNQKNAXOKN-SYZXBLONSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 540.98, ALogP 2.88, HBA 9, HBD 3, PSA 156.26, QED 0.24
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-n2cnnn2)cc1
InChIKey: JETYKMQJWVKTJR-APYIBEOOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 540.98, ALogP 2.67, HBA 10, HBD 2, PSA 145.4, QED 0.27
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ncc[nH]2)cc1
InChIKey: XLXJXSYABWWLCS-IEKAHNGHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 539, ALogP 4.09, HBA 7, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc[nH]n2)cc1
InChIKey: WHOXDSZCKOLBJX-NWMLYGLHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.99, ALogP 3.48, HBA 8, HBD 3, PSA 143.37, QED 0.24
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1
InChIKey: YBHMTFZXRDJTMT-SYZXBLONSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.97, ALogP 3.04, HBA 9, HBD 3, PSA 160.69, QED 0.23
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: RCCJGKQQAVJFBG-SYZXBLONSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 556.97, ALogP 3.04, HBA 9, HBD 3, PSA 160.69, QED 0.23
Compound (SMILES): O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMCXAYDODUGZCO-BGVYSJOJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.94, ALogP 3.53, HBA 7, HBD 3, PSA 139.1, QED 0.28
Compound (SMILES): CCCc1ccc(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZOYNBBLZWSJHEP-HFRIYAALSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.03, ALogP 4.35, HBA 7, HBD 3, PSA 139.1, QED 0.23
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QAYHDWLYPLIDEB-OFMVJSOZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 593.04, ALogP 5.06, HBA 7, HBD 3, PSA 139.1, QED 0.19
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: NWILZYMDURQVEC-PEOFMFGLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 658.12, ALogP 3.17, HBA 9, HBD 4, PSA 174.68, QED 0.19
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: HXXPVILFSJCGAF-ITMPFJHPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 676.11, ALogP 3.31, HBA 9, HBD 4, PSA 174.68, QED 0.18
Compound (SMILES): CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: XWIQXLQKQCPYLC-RAWMAVSUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 632.05, ALogP 4.13, HBA 8, HBD 4, PSA 168.2, QED 0.18
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: ZQQORFVNQRTACB-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 2688 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.96, ALogP 2.71, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc(-c2nnn[nH]2)cc1
InChIKey: DCSWPKKYPICTAU-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 542.99, ALogP 2.2, HBA 9, HBD 3, PSA 156.26, QED 0.24
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: ONNWDJBBJBVVPP-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 548, ALogP 3.19, HBA 8, HBD 3, PSA 140.13, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: JAUUPTJHJIUVMZ-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1ccc(-c2ccc(Cl)cc2)cn1
InChIKey: MEHKMESJOSLPHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.89, ALogP 6.32, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)nc2)cc1
InChIKey: VILYTEIRCOIDNI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 420.47, ALogP 5.98, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)nc2)cc1
InChIKey: PNKZVRUYHMRKFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 436.47, ALogP 5.68, HBA 5, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1ccc(-c2ccc(F)cc2F)cn1
InChIKey: MBIAORIVQKYJFM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.43, ALogP 5.95, HBA 4, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)nc2)cc1
InChIKey: JRIPCZKTZCPTDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 6.23, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c2)cc1
InChIKey: QYSPZZFVHRDIAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.47, ALogP 5.98, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): COc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c2)cc1
InChIKey: QJRSIPRNTIULRC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.47, ALogP 5.68, HBA 5, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccn1
InChIKey: NSARJOZRCYHBKN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.44, ALogP 6.69, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(Cl)cc2)ccn1
InChIKey: HCRGPGBEZNXFFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 440.89, ALogP 6.32, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccccc2)cn1
InChIKey: GQKJSRKRMNVQSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.44, ALogP 5.81, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)nc2)cc1
InChIKey: LLVHDFWHGDODPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.46, ALogP 6.12, HBA 4, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)nc2)cc1
InChIKey: SHHFXZPYMYXNSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 5.82, HBA 5, HBD 2, PSA 89.13, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccc(F)cc2)cn1
InChIKey: VFTLCZYZERHVAB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.43, ALogP 5.95, HBA 4, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccc(Cl)cc2)cn1
InChIKey: ZMANZIDJVZELIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.88, ALogP 6.46, HBA 4, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(-c2ccc(F)cc2F)cn1
InChIKey: BWZQAOUOSMUJAS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 460.42, ALogP 6.09, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccccc2)ccn1
InChIKey: HSGLIQFJCYGOMR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.44, ALogP 5.81, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): Cc1cccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)c1
InChIKey: OCQQLBMBDVZYKX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.46, ALogP 6.12, HBA 4, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1
InChIKey: KDVSBKXCZWEWLH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.46, ALogP 6.12, HBA 4, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)c(C)c1
InChIKey: ACTUCQNQVFCHOO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.49, ALogP 6.43, HBA 4, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): CCc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1
InChIKey: LIAYMRCZYUAALT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.49, ALogP 6.37, HBA 4, HBD 2, PSA 79.9, QED 0.31
Compound (SMILES): COc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1
InChIKey: HGPSJZWRKFEKMJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.46, ALogP 5.82, HBA 5, HBD 2, PSA 89.13, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(F)cc2)ccn1
InChIKey: VBZXACBQZXSDCB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.43, ALogP 5.95, HBA 4, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(C(F)(F)F)cc2)ccn1
InChIKey: CJOPJWFKIGJAJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.43, ALogP 6.83, HBA 4, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(F)cc2F)ccn1
InChIKey: SSOAAIRGPBJUQU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.42, ALogP 6.09, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-VPENINKCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase assessed as reduction of D-glucose release using maltose as substrate by colorimetric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc2cc(C(C)c3n[nH]c(=S)n3N)ccc2c1
InChIKey: PEENUFMKGXFWCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.39, ALogP 2.97, HBA 5, HBD 2, PSA 68.86, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: JFBNNBIUJWKGPM-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.42, ALogP 4.11, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Cc1cc(S(=O)(=O)N2CC[C@@H](F)[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: WVCGIOBBHJGFNT-AEFFLSMTSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.41, ALogP 4.06, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): Cc1cc(S(=O)(=O)N2C[C@H](F)C[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: IWSOJDYXNTZUGK-NVXWUHKLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.41, ALogP 4.06, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): Cc1cc(S(=O)(=O)N2CC(F)(F)C[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: CYQZMMUPORHDSC-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.4, ALogP 4.35, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): Cc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: DBZDCJRBMOZLQI-FUHWJXTLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.44, ALogP 3.47, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COC[C@@H]1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1cc(C)c(F)c(C)c1
InChIKey: IMTJDDGNRNOFAJ-PKOBYXMFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.47, ALogP 4.12, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CNC[C@@H]1CC[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1cc(C)c(F)c(C)c1
InChIKey: WDLWFHKRTNKWLQ-PKOBYXMFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.49, ALogP 3.7, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)N2[C@H](CN(C)C)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: WLXHLHFIWPSBNX-AZUAARDMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 408.51, ALogP 4.04, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cc1cc(S(=O)(=O)N2[C@H](CNCC(F)(F)F)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: MPXOJDHCJPGQBW-PKOBYXMFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.48, ALogP 4.63, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=S(=O)(c1cccnc1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIKey: WRUWPUSRYHZVSB-GOEBONIOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.39, ALogP 2.11, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(F)cn1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIKey: VECAXDHGWXVUKH-LSDHHAIUSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.38, ALogP 2.25, HBA 4, HBD 1, PSA 70.5, QED 0.91
Compound (SMILES): Cc1cc(C(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: VPLIBABCAJUJLD-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.39, ALogP 3.92, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): Cc1cc(CN2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIKey: VTGKGYFBEZNAEB-RBUKOAKNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 331.41, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=S(=O)(c1ccccc1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIKey: NELUGYUIVVMMEJ-DOTOQJQBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 335.4, ALogP 2.71, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)c1
InChIKey: XGOLSZDFWDNITO-PKOBYXMFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.45, ALogP 3.33, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): Cc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)ccc1F
InChIKey: LDWKVFAOUNQPHG-MAUKXSAKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.42, ALogP 3.16, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]1c1ccc(F)cc1
InChIKey: MSYGBWPPRVPMSJ-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 323.36, ALogP 3.49, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(Cl)c1F
InChIKey: DKIMBNVMKUFBST-WMLDXEAASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.86, ALogP 3.81, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIKey: YBPKDCWIZDLZLH-BLLLJJGKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.28, ALogP 4.16, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): O=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@@H]1c1ccc(F)cc1
InChIKey: PHGQTOSVXWSIQY-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.25, ALogP 4.8, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1
InChIKey: ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.49, ALogP 4.02, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)NCC3(c4ccc(OC)cc4)CCOCC3)c(Cl)c2)cc1
InChIKey: QEFRLEQZTKAQJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 509, ALogP 5.09, HBA 5, HBD 2, PSA 85.89, QED 0.44
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccc(C)o4)cc3)CCOCC2)cc1
InChIKey: UKLWMTAVXDIMIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.52, ALogP 4.33, HBA 5, HBD 2, PSA 89.8, QED 0.56
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
InChIKey: PFKDFLVWKSDYJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human ARTD1 by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4cnc(C)o4)cc3Cl)CCOCC2)cc1
InChIKey: WOVOBLGUSQNZJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 483.95, ALogP 4.38, HBA 6, HBD 2, PSA 102.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2ccccn2)nn1)c1ccc(O)cc1
InChIKey: RZPZHTBHOXCBER-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of 125-I-echistatin from human placental integrin alphavbeta3 receptor incubated for 3 hrs by microplate scintillation counting analysis
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.46, ALogP 1.76, HBA 8, HBD 4, PSA 142.26, QED 0.34
Compound (SMILES): CC(=O)N1C(C)(C)CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)CC1(C)C
InChIKey: SJRKHPVPEYOAKW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha in human MCF7 cells assessed as induction of cell proliferation incubated for 5 days by WST-8 assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 379.5, ALogP 5.1, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): Br.NC1=NCC(CBr)S1
InChIKey: XUQZLXHWMASZJH-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.09, ALogP 0.81, HBA 3, HBD 1, PSA 38.38, QED 0.63
Compound (SMILES): Br.BrCC1CN=C(NCc2ccccc2)S1
InChIKey: VIIFIDASFDEDJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 285.21, ALogP 2.64, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): I.ICC1CN=C(NCc2ccccc2)S1
InChIKey: FEBHLNRWKRUTJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.21, ALogP 2.68, HBA 3, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): Br.BrCC1CN=C(Nc2ccccc2)S1
InChIKey: STPXEDGHUOJOOT-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.18, ALogP 2.96, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): I.ICC1CN=C(Nc2ccccc2)S1
InChIKey: IBWIGXVNGMPWJE-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.18, ALogP 3, HBA 3, HBD 1, PSA 24.39, QED 0.67
Compound (SMILES): Br.BrCC1CN=C(Nc2ccccn2)S1
InChIKey: WJZJQMLNEHPMCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 272.17, ALogP 2.36, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): I.ICC1CN=C(Nc2ccccn2)S1
InChIKey: BBEHLCAYPLLIOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 319.17, ALogP 2.4, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): Br.BrCC1CN=C(N(Cc2ccccc2)Cc2ccccc2)S1
InChIKey: WPSYSYIBUCHSJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 375.34, ALogP 4.56, HBA 3, HBD 0, PSA 15.6, QED 0.71
Compound (SMILES): I.ICC1CN=C(N(Cc2ccccc2)Cc2ccccc2)S1
InChIKey: KCZKDVRGFRQQQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.34, ALogP 4.6, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): Br.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: YINGYWPXARMCEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 393.33, ALogP 4.69, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Fc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: INMHFSUJCQKLAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.33, ALogP 4.73, HBA 3, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: FBLYKJMVKIBMLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 417.42, ALogP 5.68, HBA 3, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: XUBSZFKBGGTKJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.42, ALogP 5.72, HBA 3, HBD 0, PSA 15.6, QED 0.4
Compound (SMILES): Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: NVNFMGZZNJBVDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 431.44, ALogP 5.85, HBA 3, HBD 0, PSA 15.6, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: NGXBGIBCRPYJFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.44, ALogP 5.89, HBA 3, HBD 0, PSA 15.6, QED 0.39
Compound (SMILES): Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: NQWUMWBROLIACL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 405.36, ALogP 4.56, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: RXXQDXOURVMKKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.36, ALogP 4.6, HBA 4, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): Br.CC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CBr)S1
InChIKey: BPNNKKLEAUJXKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.36, ALogP 5.12, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CI)S1.I
InChIKey: SPXZWCGLRJBURD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 0, PSA 15.6, QED 0.48
Compound (SMILES): Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1
InChIKey: HJSWMBMNDHEZQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 410.77, ALogP 4.6, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1.I
InChIKey: QKZJBPUGVMCHRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.77, ALogP 4.64, HBA 4, HBD 0, PSA 28.49, QED 0.48
Compound (SMILES): Br.Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CBr)S1
InChIKey: AYSLRPNFZIKXFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.77, ALogP 4.6, HBA 4, HBD 0, PSA 28.49, QED 0.67