lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)c1
InChIKey: SZPRUFRWXFTUDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 341.84, ALogP 5.34, HBA 2, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cn1
InChIKey: NRSVFYLPLBHSNG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(C#N)cc32)cn1
InChIKey: OEEPSAQWSXUOTH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 333.39, ALogP 3.95, HBA 4, HBD 1, PSA 78.91, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cccc(Cl)c32)cn1
InChIKey: CNMCGHJNYYCEPN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ncc(Cl)cc32)cc1
InChIKey: WADFCGOZQFPMDL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cnc(Cl)cc32)cc1
InChIKey: NHZQDTCLKCVWKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)nc32)cc1
InChIKey: LRXURLYXPZEIFO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cc(Cl)ncc32)cc1
InChIKey: ARCHGMQDESJEIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)(O)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1
InChIKey: HGKOGVHXYJSOKD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.81, ALogP 4.27, HBA 3, HBD 2, PSA 62.46, QED 0.74
Compound (SMILES): CC(C)(c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1)c1ncco1
InChIKey: BZGPDKQUBJLQOZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.86, ALogP 5.36, HBA 4, HBD 1, PSA 68.26, QED 0.49
Compound (SMILES): COCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ncc(Cl)cc32)cc1
InChIKey: PZCBWBPVRSFDET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.85, ALogP 4.36, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): O=C(O)c1cc2ncc(Cl)cc2n1Cc1ccc(C(F)(F)F)cc1
InChIKey: HFVXRVDWIOTTNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 354.71, ALogP 4.46, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): CC1(c2ccc(Cn3c(C(=O)O)cc4ncc(Cl)cc43)cc2)CCOCC1
InChIKey: UFUQPNSWYADFPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.86, ALogP 4.5, HBA 4, HBD 1, PSA 64.35, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3sccc32)cc1
InChIKey: DXRXLWDGEYKPAF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 313.42, ALogP 4.75, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c(c1)nc([C@H]1CC[C@H](O)CC1)n2CCO
InChIKey: SDTXZRMORPGVBY-UMSPYCQHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using tyrosine 3 peptide as substrate by z'-lyte assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 303.36, ALogP 1.15, HBA 5, HBD 3, PSA 101.37, QED 0.79
Compound (SMILES): NC(=O)c1ccc2c(c1)nc([C@H]1CC[C@H](O)CC1)n2CCCO
InChIKey: IKAXKGNBVUEIGG-AULYBMBSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 317.39, ALogP 1.54, HBA 5, HBD 3, PSA 101.37, QED 0.78
Compound (SMILES): C[C@@H](O)Cn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: IOFFEHYHGWZSAF-NQBHXWOUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 317.39, ALogP 1.53, HBA 5, HBD 3, PSA 101.37, QED 0.8
Compound (SMILES): CNCCn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: JJSWBDODYQEHNP-AULYBMBSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.41, ALogP 1.37, HBA 5, HBD 3, PSA 93.17, QED 0.78
Compound (SMILES): NCCCn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: XJERPGWSYRLFFC-AULYBMBSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 316.41, ALogP 1.5, HBA 5, HBD 3, PSA 107.16, QED 0.78
Compound (SMILES): CNCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: QLSPDZMEKDDYAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.39, ALogP 0.82, HBA 5, HBD 3, PSA 84.97, QED 0.76
Compound (SMILES): NCCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: SQNUVKZRLAKKTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 301.39, ALogP 0.95, HBA 5, HBD 3, PSA 98.96, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1
InChIKey: YVXYHNKIOFSFMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 578.76, ALogP 6.89, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HPXXLUZXJROKDE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.58, ALogP 5.61, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: ABGSQZNDZKUGFO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 488.61, ALogP 5.91, HBA 5, HBD 1, PSA 89.26, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: IZUIATOTLFSJAY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.66, ALogP 6.73, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: JPKKWLFMDKVIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 530.69, ALogP 6.9, HBA 5, HBD 1, PSA 89.26, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: NXKQRFWEULRAST-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 559.73, ALogP 6.75, HBA 5, HBD 1, PSA 92.5, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(N)=O)cc2)cc(C(C)(C)C)c1
InChIKey: HWWFGHULORSBIK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.62, ALogP 6.6, HBA 4, HBD 2, PSA 98.21, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: DXGJLPTZLVIFFO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 523.68, ALogP 7.2, HBA 4, HBD 1, PSA 75.43, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(=O)N3CCOCC3)cc2)cc(C(C)(C)C)c1
InChIKey: ZMMNTCYSNDWLJU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 565.71, ALogP 6.97, HBA 5, HBD 1, PSA 84.66, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: ATUFTIJKMARLNY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 528.67, ALogP 6.66, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(F)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BUPWRVZPJSKPGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(Cl)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: GAYLOFFMHJGQGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(Br)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: MWFZYQUTLKJXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(I)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ONFDAKKUFGLFCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(F)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: IBUMFGNXKGSINW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(Cl)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: PRFJYQRGYKAFSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(Br)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BZDICMOFJNLEFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(I)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: NKAJUTFUNHKPHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2F)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: XDLMBKSOZBNSJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2Cl)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: JNTCDPCWBMWYSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2Br)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BINQFCRFCWOLJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2I)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: RNRJJFLLKJWVTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2C)C(C)(C)C)c1
InChIKey: ALNBMIQWXAVERV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 79900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.45, ALogP 4.2, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1
InChIKey: YPWWAIFKQOMMKH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 338.45, ALogP 4.2, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1
InChIKey: MZKUTFSSIFVTKY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.48, ALogP 4.29, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: JNCAMYPVMLYALF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 366.51, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1-c1ccccc1)C(=O)c1ccccc1Cl
InChIKey: KFIUZCHOVCHEJT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.91, ALogP 5.59, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1Cl
InChIKey: YKEAXDGNVJGRDC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 398.81, ALogP 4.94, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1Cl
InChIKey: JTDKEHXEUNBTEP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 375.81, ALogP 3.83, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): CC(C)(C)N(NC(=O)c1cc(Cl)ccc1Cl)C(=O)c1ccccc1Cl
InChIKey: BTNDHCAGISNXQN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 399.7, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): N#CCCN(CCC#N)c1ccc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)cc1
InChIKey: USLVVQDIRKDBSF-HKWRFOASSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5XJA0
Assay: Inhibition of zebra fish recombinant TDP2 using alpha32P-cordycepin-3'-labeled TY19 as substrate after 15 mins by PAGE method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 493.5, ALogP 2.44, HBA 8, HBD 2, PSA 175.16, QED 0.39
Compound (SMILES): COc1ccc(CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C(=O)O)cc1Oc1ccc(F)cc1
InChIKey: OWGZHAVZKHHUGQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 479.42, ALogP 4.18, HBA 7, HBD 1, PSA 131.57, QED 0.38
Compound (SMILES): COc1cc(/N=N/N2CCOCC2)cc(OC)c1OC
InChIKey: IVZUBGWQAZOFCM-CCEZHUSRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in Escherichia coli DH5aplha cells assessed as O-deethylation of ethoxyresorufin in presence of NADPH measured after 2 mins by spectrofluorometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 2.04, HBA 6, HBD 0, PSA 64.88, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(/N=N/N2CCOCC2)cc1
InChIKey: KCLBHNXQRYEECM-VAWYXSNFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in Escherichia coli DH5aplha cells assessed as O-deethylation of ethoxyresorufin in presence of NADPH measured after 2 mins by spectrofluorometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.23, ALogP 1.93, HBA 5, HBD 0, PSA 80.33, QED 0.46
Compound (SMILES): CC(=O)c1ccc(/N=N/N2CCOCC2)cc1
InChIKey: DTAVHDFCLLYDIF-BUHFOSPRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in Escherichia coli DH5aplha cells assessed as O-deethylation of ethoxyresorufin in presence of NADPH measured after 2 mins by spectrofluorometric method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 233.27, ALogP 2.22, HBA 4, HBD 0, PSA 54.26, QED 0.59
Compound (SMILES): Brc1ccc(/N=N/N2CCOCC2)cc1
InChIKey: OBFKJDUASYMKGA-OUKQBFOZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in Escherichia coli DH5aplha cells assessed as O-deethylation of ethoxyresorufin in presence of NADPH measured after 2 mins by spectrofluorometric method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 270.13, ALogP 2.78, HBA 3, HBD 0, PSA 37.19, QED 0.77
Compound (SMILES): C/C=c1\sc2nc3ccccc3n2c1=O
InChIKey: HDRLRLVORURTBU-MBXJOHMKSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.26, ALogP 1.43, HBA 4, HBD 0, PSA 34.37, QED 0.57
Compound (SMILES): O=c1/c(=C/c2ccccc2)sc2nc3ccccc3n12
InChIKey: OEVRFKOPFYXHEU-UVTDQMKNSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 2.46, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): Cc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1
InChIKey: OYOJHBNXUFZLRS-GDNBJRDFSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.36, ALogP 2.77, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): O=c1/c(=C/c2ccc(I)cc2)sc2nc3ccccc3n12
InChIKey: GCRWREZLFYPVDM-ZROIWOOFSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.23, ALogP 3.06, HBA 4, HBD 0, PSA 34.37, QED 0.46
Compound (SMILES): O=c1/c(=C/c2cccc(Cc3ccccc3)c2)sc2nc3ccccc3n12
InChIKey: IAEARNVFYMPXLU-QNGOZBTKSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 4.05, HBA 4, HBD 0, PSA 34.37, QED 0.48
Compound (SMILES): O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc3ccccc3n12
InChIKey: DXKBMQVAHQMUTP-ZHZULCJRSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 4.25, HBA 5, HBD 0, PSA 43.6, QED 0.48
Compound (SMILES): O=c1/c(=C/c2cccc(OCc3ccccc3)c2)sc2nc3ccccc3n12
InChIKey: CULJDEGTRSJMQA-STZFKDTASA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 4.04, HBA 5, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): O=c1/c(=C/C=C/c2ccccc2)sc2nc3ccccc3n12
InChIKey: WGBLZAGEQKLISW-FLIHGVEMSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 3.12, HBA 4, HBD 0, PSA 34.37, QED 0.57
Compound (SMILES): Cc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)o1
InChIKey: WAUBSKZUFWHLFY-JYRVWZFOSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 282.32, ALogP 2.36, HBA 5, HBD 0, PSA 47.51, QED 0.54
Compound (SMILES): CN(C)c1ccc(/C=c2\sc3nc4ccccc4n3c2=O)o1
InChIKey: KEPPJDHLSUYFCM-LCYFTJDESA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 311.37, ALogP 2.12, HBA 6, HBD 0, PSA 50.75, QED 0.57
Compound (SMILES): O=c1/c(=C/c2ccc(Br)o2)sc2nc3ccccc3n12
InChIKey: VBQPKEKUPMIUGO-XFFZJAGNSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.19, ALogP 2.81, HBA 5, HBD 0, PSA 47.51, QED 0.53
Compound (SMILES): O=c1/c(=C/c2ccc(I)o2)sc2nc3ccccc3n12
InChIKey: ZGTPZXGQXOOAOX-XFFZJAGNSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 394.19, ALogP 2.65, HBA 5, HBD 0, PSA 47.51, QED 0.47
Compound (SMILES): O=c1/c(=C/c2ccc([N+](=O)[O-])o2)sc2nc3ccccc3n12
InChIKey: KVEQRHSXUQHEEK-XFFZJAGNSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 313.29, ALogP 1.96, HBA 7, HBD 0, PSA 90.65, QED 0.42
Compound (SMILES): O=c1/c(=C/c2ccc(-c3ccccc3)o2)sc2nc3ccccc3n12
InChIKey: UQPLCZPLTFIOKZ-PDGQHHTCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 3.72, HBA 5, HBD 0, PSA 47.51, QED 0.49
Compound (SMILES): O=c1/c(=C/c2ccc(Sc3ccccc3)o2)sc2nc3ccccc3n12
InChIKey: ZGZXLCMZVGVPKY-ATVHPVEESA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 4.2, HBA 6, HBD 0, PSA 47.51, QED 0.47
Compound (SMILES): O=c1/c(=C\c2ccccc2)sc2nc3ccccc3n12
InChIKey: OEVRFKOPFYXHEU-GXDHUFHOSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 2.46, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1nnn[nH]1
InChIKey: ZGKJHKWLJZRVJA-CXUHLZMHSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.43, ALogP 1.56, HBA 9, HBD 1, PSA 107.29, QED 0.47
Compound (SMILES): CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=c2/sc3nc4ccccc4n3c2=O)CC1
InChIKey: ULQUYWVWBYTTFP-WGOQTCKBSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 517.66, ALogP 4.84, HBA 8, HBD 0, PSA 83.99, QED 0.28
Compound (SMILES): O=c1/c(=C\c2ccc3ccccc3c2)sc2nc3ccccc3n12
InChIKey: BLQLFTZWOSUFIS-LDADJPATSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 3.61, HBA 4, HBD 0, PSA 34.37, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2cc1/C=c1/sc2nc3ccccc3n2c1=O
InChIKey: OKBUHWAMIIKQSW-MHWRWJLKSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 2.3, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Cc1cc(NCc2ccc(C(F)(F)F)cc2)cc(=O)n1CC(C)C
InChIKey: DQGLCUVKAXPIQI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 338.37, ALogP 4.44, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCCNc1cc(C)n(CCCCC)c(=O)c1
InChIKey: DEWIQAQXNMTVRW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 264.41, ALogP 3.95, HBA 3, HBD 1, PSA 34.03, QED 0.69
Compound (SMILES): CCCCCn1c(C)cc(NCc2ccccc2)cc1=O
InChIKey: XCEYUKNURZMKTA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 284.4, ALogP 3.96, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCCCCn1c(C)cc(NCc2ccc(Cl)cc2)cc1=O
InChIKey: NTQIJMLBZYTGFD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.85, ALogP 4.61, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Cc1cc(NCCC(C)C)cc(=O)n1CCC(C)C
InChIKey: CRGJBALPHNUUGR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 264.41, ALogP 3.66, HBA 3, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): Cc1cc(NCc2ccccc2)cc(=O)n1CCC(C)C
InChIKey: MNLSJZMBJWNZMG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 284.4, ALogP 3.81, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): Cc1cc(NCc2ccc(Cl)cc2)cc(=O)n1CCC(C)C
InChIKey: RRNUULLTIVWPRD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 318.85, ALogP 4.47, HBA 3, HBD 1, PSA 34.03, QED 0.85
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2ccccc2)cc1
InChIKey: YHVIUICNKRVEBZ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 284.36, ALogP 4.84, HBA 2, HBD 1, PSA 35.82, QED 0.74
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2ccccc2O)cc1
InChIKey: QXGJTOJEOKDTJW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 300.36, ALogP 4.54, HBA 3, HBD 2, PSA 56.05, QED 0.7
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2ccc(O)cc2)cc1
InChIKey: JGOOJNWFTRVCQX-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 34580 nM (pChEMBL 4.460000038146973)
Descriptors: MW 300.36, ALogP 4.54, HBA 3, HBD 2, PSA 56.05, QED 0.7
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2ccccc2[N+](=O)[O-])cc1
InChIKey: XCXBKBPNROJSJY-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 15660 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 4.75, HBA 4, HBD 1, PSA 78.96, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FNUVUHDKZCFQMA-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 4.75, HBA 4, HBD 1, PSA 78.96, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: ALFCZMILNCSNCN-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 28250 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.8, ALogP 5.4, HBA 4, HBD 1, PSA 78.96, QED 0.49
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIKey: HMVHKFTYFBIKDJ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 51160 nM (pChEMBL 4.289999961853027)
Descriptors: MW 328.37, ALogP 4.54, HBA 3, HBD 2, PSA 73.12, QED 0.72
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MOQNDQXOAAWHBR-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.36, ALogP 5.86, HBA 2, HBD 1, PSA 35.82, QED 0.64
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2cccc(C(F)(F)F)c2)cc1
InChIKey: UYMJZACIWZCTAP-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 20910 nM (pChEMBL 4.679999828338623)
Descriptors: MW 352.36, ALogP 5.86, HBA 2, HBD 1, PSA 35.82, QED 0.64
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2cnccn2)cc1
InChIKey: CUSFSSYBGHYTSL-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 19160 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.34, ALogP 3.63, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNn2cnnc2)cc1
InChIKey: RUHCSESRLZHLKE-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 50750 nM (pChEMBL 4.289999961853027)
Descriptors: MW 275.31, ALogP 2.56, HBA 5, HBD 1, PSA 66.53, QED 0.79
Compound (SMILES): COc1ccc2nc(NCc3ccc(-c4ccccc4C#N)cc3)sc2c1
InChIKey: KWYXSXFMDGOCIY-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 27750 nM (pChEMBL 4.559999942779541)
Descriptors: MW 371.47, ALogP 5.46, HBA 5, HBD 1, PSA 57.94, QED 0.51
Compound (SMILES): N#Cc1ccccc1-c1ccc(CNc2ccc(N3CCOCC3)c(F)c2)cc1
InChIKey: SLFSDJBIAITISQ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 387.46, ALogP 4.81, HBA 4, HBD 1, PSA 48.29, QED 0.68
Compound (SMILES): CCCc1nc2ccc(Cl)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: WFKCZFPGYRNFCQ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 428.93, ALogP 5.54, HBA 5, HBD 1, PSA 72.28, QED 0.39