lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(F)cc3)nc3c2CCc2ccccc2-3)CC1
InChIKey: ZAAKGSGSFGONCJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 403.51, ALogP 3.75, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): COc1ccc(CNc2nc3c(c(N4CCN(C)CC4)n2)CCc2ccccc2-3)cc1
InChIKey: GMLBFSTYFXZCTE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.54, ALogP 3.61, HBA 6, HBD 1, PSA 53.52, QED 0.69
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)nc3c2CCc2ccccc2-3)CC1
InChIKey: PZTGVHUXCPOBHG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 399.54, ALogP 3.65, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)c3c(n2)-c2ccccc2CC3)CC1
InChIKey: PAICRLKZKAWHPK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 385.52, ALogP 3.61, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)c3c(n2)-c2ccccc2CC3)CC1
InChIKey: YHEMXXBTMXEOQE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.54, ALogP 3.65, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C)CC3)nc3c2CCc2ccccc2-3)cc1-c1ccc(Cl)cc1
InChIKey: ILXVEBRYSUWBAI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 526.08, ALogP 5.94, HBA 6, HBD 1, PSA 53.52, QED 0.34
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(NCc3ccccc3)n2)CC1
InChIKey: NIACEGZKGSHPHM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.48, ALogP 3.51, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: ZJMSFLXJAVTTGF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 389.5, ALogP 3.52, HBA 6, HBD 1, PSA 53.52, QED 0.7
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(NCCc3ccccc3)n2)CC1
InChIKey: RJBSDPQABLYGGQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 373.5, ALogP 3.55, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: RFPYRXIBFBABHX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 359.48, ALogP 3.51, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3)nc(N3CCN(C)CC3)n2)cc1
InChIKey: MYARBFIZJDVZQI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 389.5, ALogP 3.52, HBA 6, HBD 1, PSA 53.52, QED 0.7
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: MSIMDJAXIIXXGB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 373.5, ALogP 3.55, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)nc3c2-c2ccccc2CC3)CC1
InChIKey: QIADSGUZWUBRMG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.52, ALogP 3.61, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): COc1ccc(CNc2nc3c(c(N4CCN(C)CC4)n2)-c2ccccc2CC3)cc1
InChIKey: VMWDGVHSQTWDFE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 415.54, ALogP 3.61, HBA 6, HBD 1, PSA 53.52, QED 0.69
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)nc3c2-c2ccccc2CC3)CC1
InChIKey: IIYATULJMMKALI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 399.54, ALogP 3.65, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): CN1CCN(c2nc3c(c(N4CCN(C)CC4)n2)-c2ccccc2CC3)CC1
InChIKey: MUIFBAAAIAZNFI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.52, ALogP 1.75, HBA 6, HBD 0, PSA 38.74, QED 0.79
Compound (SMILES): Fc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: UESAILKPJNGMJW-MFKUBSTISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 371.42, ALogP 5.23, HBA 4, HBD 0, PSA 39.41, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2)cc1
InChIKey: VFJFEYWEBXHYDO-PCLIKHOPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 367.45, ALogP 5.4, HBA 4, HBD 0, PSA 39.41, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1
InChIKey: IAHBPBIFBMNABI-CVKSISIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 = 21450 nM (pChEMBL 4.670000076293945)
Descriptors: MW 401.9, ALogP 6.05, HBA 4, HBD 0, PSA 39.41, QED 0.29
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIKey: IICWQFKWSAJDJF-MZJWZYIUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.34, ALogP 6.71, HBA 4, HBD 0, PSA 39.41, QED 0.25
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2F)cc1
InChIKey: UQMGPSMXQKYQKT-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.41, ALogP 5.37, HBA 4, HBD 0, PSA 39.41, QED 0.33
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1
InChIKey: NUJFODZUXWXAHL-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.86, ALogP 5.88, HBA 4, HBD 0, PSA 39.41, QED 0.3
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIKey: SHDGUODFSHEROS-UVHMKAGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.31, ALogP 6.54, HBA 4, HBD 0, PSA 39.41, QED 0.25
Compound (SMILES): Fc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: PJNGAFLSXJLTLQ-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 405.86, ALogP 5.88, HBA 4, HBD 0, PSA 39.41, QED 0.3
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1
InChIKey: AQKRWPXBZXWWOA-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 422.32, ALogP 6.4, HBA 4, HBD 0, PSA 39.41, QED 0.27
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIKey: PMHKAOWSPFYZOS-UVHMKAGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 4 hrs
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 456.76, ALogP 7.05, HBA 4, HBD 0, PSA 39.41, QED 0.23
Compound (SMILES): CCC(C)Oc1ccccc1CNC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)[C@@H](C)CC
InChIKey: JXEROGFKOZXVRH-IIAACTKASA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-induced ca2+ release preincubated for 15 mins measured after 1 hr by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 540.71, ALogP 4.77, HBA 6, HBD 3, PSA 122.56, QED 0.32
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CO3)[C@@H]1CCC2=O
InChIKey: JJEROASYJCSDIU-WKSOIMLMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inhibition of human aromatase extracted from placental microsomes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.43, ALogP 3.47, HBA 3, HBD 0, PSA 46.67, QED 0.7
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@H]3CO3)[C@@H]1CCC2=O
InChIKey: JJEROASYJCSDIU-BRMIGGSTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inhibition of human aromatase extracted from placental microsomes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 314.43, ALogP 3.47, HBA 3, HBD 0, PSA 46.67, QED 0.7
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(F)F)[C@@H]1CCC2=O
InChIKey: ACUQDKXLALFOFQ-UNTXSKPGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.39, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC(=O)OC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QLZOSNWYWZNEJT-OAGDOXAWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C(F)F)[C@@H]1CCC2=O
InChIKey: KMFWEHJTLFYKGK-UNTXSKPGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.41, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: NCWRHWYERRAYID-BHHKEHIISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3303.7 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YBQJZPUCIDDTLT-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.44, ALogP 4.48, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIKey: MMMPUJKSNHNOKG-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YJBOMZFJXIEBGC-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC[C@]12C=CC(=O)C=C1C=C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIKey: AZSOIXXHSVXWSU-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 359.75 nM (pChEMBL 6.440000057220459)
Descriptors: MW 296.41, ALogP 4.03, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
InChIKey: GSOJBPSBUAABDR-NBBHSKLNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 4102.04 nM (pChEMBL 5.389999866485596)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](Br)C[C@@H]12
InChIKey: GSOJBPSBUAABDR-HKQXQEGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 5902.01 nM (pChEMBL 5.230000019073486)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NINLAYUXSUKKHW-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: YPIKUTNQCOTYDP-YRCJHFKKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 426.6, ALogP 4.06, HBA 6, HBD 2, PSA 90.73, QED 0.39
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: NZYBIQJYXRPCLZ-AFDQWNBZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 426.6, ALogP 4.06, HBA 6, HBD 2, PSA 90.73, QED 0.41
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: EC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCCN1c1ccc(F)cc1
InChIKey: CAWROKQLIKIEEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.38, ALogP 3.65, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using [EAIYAAPFAKKK] as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IWATYDZRKVMYMV-LPWMEBHJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 542.03, ALogP 1.78, HBA 12, HBD 4, PSA 155.9, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IHVZARQKYHUKTE-MRCYCITQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 612.5, ALogP 3.08, HBA 12, HBD 4, PSA 155.9, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: RACDIYVVIGQFAY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.37, ALogP 4.42, HBA 8, HBD 0, PSA 119.93, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: QIZIADMZXFUUMW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 554.4, ALogP 4.81, HBA 8, HBD 0, PSA 119.93, QED 0.24
Compound (SMILES): CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: IGJWJUSLCTWOTR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 529.48, ALogP 4.67, HBA 8, HBD 0, PSA 119.93, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: UWERUQQBFCQSFI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 543.5, ALogP 5.06, HBA 8, HBD 0, PSA 119.93, QED 0.23
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: NPLNGNUAEBHRJI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 17250 nM (pChEMBL 4.760000228881836)
Descriptors: MW 491.5, ALogP 3.66, HBA 9, HBD 0, PSA 129.16, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OC(C)Cn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: XRWHSRBIHREGDO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.53, ALogP 4.05, HBA 9, HBD 0, PSA 129.16, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: VNZISEQYSUOOCP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 14040 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.48, ALogP 3.65, HBA 8, HBD 0, PSA 119.93, QED 0.3
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: KTIOIWKPYJUSTA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 506.48, ALogP 3.56, HBA 10, HBD 0, PSA 163.07, QED 0.25
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: HZKRIAYPKCGAPE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 520.5, ALogP 3.95, HBA 10, HBD 0, PSA 163.07, QED 0.24
Compound (SMILES): CCOc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: OQCSFFGUVREAKY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 14930 nM (pChEMBL 4.829999923706055)
Descriptors: MW 505.53, ALogP 4.05, HBA 9, HBD 0, PSA 129.16, QED 0.24
Compound (SMILES): CCOc1ccc(C2=NN(C(C)=O)C(c3ccc(C(=O)OC(C)Cn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1
InChIKey: RJQSBCKLTGILQO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 519.56, ALogP 4.44, HBA 9, HBD 0, PSA 129.16, QED 0.23
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: ANSWUIBOAMGTKA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 495.92, ALogP 4.31, HBA 8, HBD 0, PSA 119.93, QED 0.27
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: GTTKYEXGNWQYRL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 509.95, ALogP 4.7, HBA 8, HBD 0, PSA 119.93, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: KNPKMRVTWSOBDS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.47, ALogP 3.79, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: AMGFBSMVLAHKRN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 493.5, ALogP 4.18, HBA 8, HBD 0, PSA 119.93, QED 0.28
Compound (SMILES): CC(=O)N1N=C(c2ccc(I)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: DMMPWCJPEZQOPE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 587.37, ALogP 4.26, HBA 8, HBD 0, PSA 119.93, QED 0.18
Compound (SMILES): CC(=O)N1N=C(c2ccc(I)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: WUZJUVCMTGFTDE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 601.4, ALogP 4.65, HBA 8, HBD 0, PSA 119.93, QED 0.17
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: JNBDLDLZBBRMKI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 475.51, ALogP 3.96, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: ZMUCFXCNCANRBX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 513.77, ALogP 5.78, HBA 5, HBD 2, PSA 66.73, QED 0.34
Compound (SMILES): Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: TZWVPYLQJDFQHL-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): COc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: ICKPJMDBIACNSE-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL 43694 from human 5-HT3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.36, ALogP 2.22, HBA 5, HBD 0, PSA 43.18, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: WXFJAWWXWDNJPZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 18890 nM (pChEMBL 4.71999979019165)
Descriptors: MW 489.53, ALogP 4.35, HBA 8, HBD 0, PSA 119.93, QED 0.28
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: NHAMBLRUUJAFOY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of CHOP poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 396.45, ALogP 4.17, HBA 7, HBD 2, PSA 90.88, QED 0.46
Compound (SMILES): COc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: ROSZQUGMKRPSMI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of CHOP poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 385.47, ALogP 4.32, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNC4)c(Cl)cnc3[nH]2)cc1
InChIKey: HYIAOLHEBOQEFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 357.85, ALogP 3.31, HBA 5, HBD 3, PSA 74.86, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: HESDEZZFAPSHPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.35, ALogP 4.15, HBA 5, HBD 2, PSA 66.07, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)ccnc3[nH]2)cc1
InChIKey: KJBOCWRPTFVRRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.05, HBA 5, HBD 3, PSA 74.86, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(C#N)cnc3[nH]2)cc1
InChIKey: IXXOFUFGYVUPSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 3.26, HBA 6, HBD 2, PSA 89.86, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(C(N)=O)cnc3[nH]2)cc1
InChIKey: OUSJHAGZMDHNGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.48, ALogP 2.49, HBA 6, HBD 3, PSA 109.16, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: RAEHGBLXUBDQLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.9, ALogP 3.71, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(F)c1
InChIKey: GWTXIMSKWFPTGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(C)c1
InChIKey: CKAVJHQWDXVBDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 385.9, ALogP 4.01, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c1
InChIKey: VAHCPZHCLNBIBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1F
InChIKey: VIOYOVMECMDXFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.85, ALogP 3.98, HBA 5, HBD 3, PSA 74.86, QED 0.6
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 419.89, ALogP 3.85, HBA 6, HBD 3, PSA 84.09, QED 0.56
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1
InChIKey: QGBWIYLNOBYNDL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.23, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): OC(CC1c2ccccc2-n2cncc21)C1CCCCC1
InChIKey: MENMLCRHDMAGQE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Enzymatic TDO Assay: The IC50 values for each compound were determined by testing the activity of TDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 200 nM purified human TDO protein, 200 μM L-tryptophan, 20 mM ascorbate 0.1% DMSO. Differently from the IDO activity assay, no methylene blue is added to the assay. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 300 μM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no TDO inhibitor, or with no TDO enzyme were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 282.39, ALogP 3.65, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cnnn21)C1CCCCC1
InChIKey: HIWSAOOCFITISA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells incubated for 24 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 3.18, HBA 4, HBD 1, PSA 50.94, QED 0.94
Compound (SMILES): c1cc2cc(-c3cn([C@H]4CN5CCC4CC5)nn3)ccc2o1
InChIKey: LWQLZCWBSPLMBP-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL 43694 from human 5-HT3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.36, ALogP 2.96, HBA 5, HBD 0, PSA 47.09, QED 0.73
Compound (SMILES): c1cc2cc(-c3cn(C4CN5CCC4CC5)nn3)ccc2[nH]1
InChIKey: FBFVECUFQXIPMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL 43694 from human 5-HT3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 293.37, ALogP 2.69, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccccc2)CC1
InChIKey: NHIJPUMRKSHLBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.59, ALogP 3.97, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: PHWAYSNJBMZAQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.58, ALogP 4.11, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: IUARTZMVOSJCJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.58, ALogP 4.11, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1
InChIKey: DENZLVKUHPRTLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.58, ALogP 2.71, HBA 6, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccccc1
InChIKey: NQJVSNLXUDSRRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.61, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cccc(F)c1
InChIKey: OEMQARURTNJNIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 1928 nM (pChEMBL 5.710000038146973)
Descriptors: MW 448.6, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: APKDIQSHDGVEMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 448.6, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cnn(C)c1
InChIKey: MKSFZMXFGKIKIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 434.61, ALogP 2.88, HBA 6, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccccc1
InChIKey: BGYJOXOWJPLJPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.6, ALogP 4.52, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PGTJGPUZZYVGHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.59, ALogP 4.66, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cnn(C)c1
InChIKey: VDUFANHTAMLEII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.6, ALogP 3.25, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: WZCNEQITVVJAKQ-WVORFHHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 253.3, ALogP 3.48, HBA 2, HBD 1, PSA 42.09, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2cccs2)cc1
InChIKey: WVMHVWONHKSDGW-BUSIMMOISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using varying levels of benzylamine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 270.35, ALogP 4.21, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: LJQKDUGNSCMZSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85