lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccccc1Cl
InChIKey: WVAGMVPNWFFVOO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 397.91, ALogP 3.36, HBA 4, HBD 2, PSA 64.26, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1(C)c1ccccc1
InChIKey: WOHODXNRSQZGQW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.42, ALogP 3.22, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZYQOLGCHSLBXFG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 344.32, ALogP 1.93, HBA 7, HBD 1, PSA 107.77, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: BUFGEPZFPXRKLU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 375.38, ALogP 3.38, HBA 7, HBD 0, PSA 104.97, QED 0.43
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc2ccccc2c1
InChIKey: UYPDZQNNXWANAE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 391.47, ALogP 4.37, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc2ccccc2c1
InChIKey: YSSVIKXSZDCPQX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.43, ALogP 4.23, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC1(C)CC(NC2NC=Nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1
InChIKey: DKHRDORZFAVWEL-CMBQYPFVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.5, ALogP -0.34, HBA 10, HBD 6, PSA 136.19, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)N([O])C5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYAYBBPBSNJSLU-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.52, ALogP 1.07, HBA 10, HBD 4, PSA 157.56, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(F)c(Cl)c1)C2=O
InChIKey: JODYQHMJRBYTPQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 532.1, ALogP 8.45, HBA 4, HBD 1, PSA 83.13, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(Cc1ccccc1)C2=O
InChIKey: KJYHBJPRBRMHPE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 493.69, ALogP 7.65, HBA 4, HBD 1, PSA 83.13, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(Cc1ccc(F)cc1)C2=O
InChIKey: WMMNBMRPXBOXDC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 511.68, ALogP 7.79, HBA 4, HBD 1, PSA 83.13, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccsc1C(=O)OC)C2=O
InChIKey: STALDSQAXVUPQX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 543.73, ALogP 7.5, HBA 7, HBD 1, PSA 109.43, QED 0.08
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: UMOYUPMJUZJZFI-KUARJWSBSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1043.21
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: SMBRHXBVGDCQRG-HOSUYAQASA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 at free enzyme state
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 897.07, ALogP 0.92, HBA 16, HBD 10, PSA 282.59, QED 0.06
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: QQECVWUIFIPTKP-QSGLCYTBSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 1157.31
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey: IKGKAFZGBWHFKI-FPKVQKIFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 1141.31
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C/C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO
InChIKey: QQECVWUIFIPTKP-JQATWIJFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled DNA by gel electrophoresis
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1157.31
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCN(C)C
InChIKey: OUYGVYBXBCBAMI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.39, ALogP 5.75, HBA 7, HBD 1, PSA 76.83, QED 0.28
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCN(C)C
InChIKey: GUZUKVRFWORJOY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.42, ALogP 6.14, HBA 7, HBD 1, PSA 76.83, QED 0.24
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCCCCN(C)C
InChIKey: XWPPLWHLGPWMMH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.45, ALogP 6.53, HBA 7, HBD 1, PSA 76.83, QED 0.21
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCS(N)(=O)=O
InChIKey: PPVKMZOFNGBPFQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.44, ALogP 1.58, HBA 5, HBD 1, PSA 107.5, QED 0.74
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCS(N)(=O)=O
InChIKey: CKUVUKJYCLTZAY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.49, ALogP 2.36, HBA 5, HBD 1, PSA 107.5, QED 0.53
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)cc2)C(=S)N1CCCS(N)(=O)=O
InChIKey: LMLKVWNRPRJMNV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.47, ALogP 0.95, HBA 5, HBD 1, PSA 107.5, QED 0.78
Compound (SMILES): Cc1cc(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc1C#N
InChIKey: PSPOUNBCWIUTOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.5, ALogP 1.26, HBA 5, HBD 1, PSA 107.5, QED 0.77
Compound (SMILES): COc1cc(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc1C#N
InChIKey: JSRULUANHPEMHN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.49, ALogP 0.96, HBA 6, HBD 1, PSA 116.73, QED 0.71
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccsc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: JJYBOAZIKDYOTJ-DLBZAZTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 349.5, ALogP 1.94, HBA 5, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccccn2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: VRAOXZPLTPCXAU-DLBZAZTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 344.46, ALogP 1.28, HBA 5, HBD 1, PSA 57.7, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccnc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: RERRXUVPEQPPCS-ZWKOTPCHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 344.46, ALogP 1.28, HBA 5, HBD 1, PSA 57.7, QED 0.89
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccs2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: UVJZGEMYQSRVOF-ZWKOTPCHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 391.54, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.79
Compound (SMILES): CC(=O)N1C[C@@H](Oc2ccsc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: MKLZYGYFUFWHJE-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 391.54, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)CN1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: HSVRYDNYLXLQAT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.49, ALogP 2.72, HBA 5, HBD 2, PSA 73.49, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVYKGJCGTZQNJL-KRWDZBQOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVYKGJCGTZQNJL-QGZVFWFLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: ZFWQAYUQDVYFTI-SFHVURJKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 399.4, ALogP 2.85, HBA 8, HBD 1, PSA 131.56, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: ZFWQAYUQDVYFTI-GOSISDBHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.4, ALogP 2.85, HBA 8, HBD 1, PSA 131.56, QED 0.32
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)NC5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WSXFELUJSOZSPT-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 467.53, ALogP 1.01, HBA 10, HBD 5, PSA 146.45, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc5c(c4)C(C)(C)N([O])C5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FXBJQBUVNXULAF-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.55, ALogP 0.93, HBA 10, HBD 4, PSA 157.56, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC(C)(C)N([O])C(C)(C)C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMKDQUHFXVFAMP-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.5, ALogP -0.03, HBA 10, HBD 4, PSA 157.56, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC(C)(C)NC(C)(C)C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OYJBZMCKPSCQMA-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 433.51, ALogP -0.09, HBA 10, HBD 5, PSA 146.45, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(C1CCCCC1)C2=O
InChIKey: VKOSWMSSZOPXEJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 485.71, ALogP 7.78, HBA 4, HBD 1, PSA 83.13, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc3ccccc13)C2=O
InChIKey: CUXFSZAQUDTRFE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 529.73, ALogP 8.81, HBA 4, HBD 1, PSA 83.13, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1nn(C)c2c1C(=O)N(c1ccccc1)C2=O
InChIKey: JUBICPYHOHDVHB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 493.69, ALogP 7.66, HBA 5, HBD 0, PSA 72.27, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)[nH]n1
InChIKey: QJUGOOPECIZKFV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 511.71, ALogP 7.89, HBA 5, HBD 2, PSA 101.15, QED 0.11
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MKSPBYRGLCNGRC-OEMOKZHXSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 from rat recombinant NRP-1 Fc domain
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 840, ALogP -1.25, HBA 10, HBD 11, PSA 318.26, QED 0.04
Compound (SMILES): Cc1nc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: YDDAIFXAUXVOFU-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.85, ALogP 6.83, HBA 5, HBD 2, PSA 92.79, QED 0.29
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: IOMZWVIZNJRHRI-RUZDIDTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccc3[nH]ncc3c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BOLUZDIMCUECSL-AREMUKBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@@H](O)/C=C/C[C@H](C)OC2=O
InChIKey: BPOLRDGTYHVUAY-YMFWJEOZSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.39, ALogP 1.39, HBA 7, HBD 4, PSA 116.45, QED 0.44
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
InChIKey: NCJXUQPGDDNZEA-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to human CXCR4 expressed in HEK293 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 388.56, ALogP 4.63, HBA 4, HBD 0, PSA 32.26, QED 0.59
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cc(Br)cc5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: POCSVEHDZIFYRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 532.49, ALogP 5.35, HBA 6, HBD 0, PSA 44.73, QED 0.35
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4c(F)ccc5cccnc45)CC3)CC2)c2ncccc2c1
InChIKey: QZUWVQMRRZIPEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 471.58, ALogP 4.72, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5ccc(C)nc45)CC3)CC2)c2ncccc2c1
InChIKey: AGKQMEJGGYUHPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 467.62, ALogP 4.89, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1
InChIKey: FOYUBTQMQRUAHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.59, ALogP 5.6, HBA 6, HBD 0, PSA 44.73, QED 0.35
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCc1ccccc1
InChIKey: LDLYGBKXDBHYPH-QFGKFHJGSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.93, ALogP 4.97, HBA 4, HBD 1, PSA 52.9, QED 0.72
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCCCc1ccccc1
InChIKey: CQTXKVWGBAUUJO-YVADOFBFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 428.99, ALogP 5.75, HBA 4, HBD 1, PSA 52.9, QED 0.45
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccccc2)C(=O)N1c1ccccc1
InChIKey: UKTGTQHPUPYVQH-CJGMICOPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 322.43, ALogP 4.57, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccccc1
InChIKey: LMSUJOZIAQAIJF-QTBWCZOLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 338.43, ALogP 4.28, HBA 4, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(F)c2)C(=O)N1c1ccccc1
InChIKey: WVZSRPQKEDOEQJ-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 356.42, ALogP 4.42, HBA 4, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ROUALOQTQQFOMQ-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 31900 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 1.53, HBA 8, HBD 3, PSA 104.29, QED 0.45
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DYRJQASENBRCCB-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 406.9, ALogP 2.05, HBA 8, HBD 3, PSA 104.29, QED 0.44
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HKMHIUMCFRVIPY-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 451.35, ALogP 2.16, HBA 8, HBD 3, PSA 104.29, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: HPWYOPIKLAUERJ-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 94100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 417.45, ALogP 1.3, HBA 10, HBD 3, PSA 147.43, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1=O
InChIKey: ANAAOVKGXVNDSE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 4.94, HBA 5, HBD 1, PSA 99.51, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1
InChIKey: BWMUTCHCWBANRO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 526.77, ALogP 6.94, HBA 5, HBD 1, PSA 82.44, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1
InChIKey: DYJABSVGNFGWQE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.66, ALogP 5.38, HBA 5, HBD 1, PSA 82.44, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1
InChIKey: RTRJFJRNKWSCGO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 540.75, ALogP 6.46, HBA 5, HBD 1, PSA 99.51, QED 0.21
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCO)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: SKNITDPTVHFEGL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 495.59, ALogP 4.84, HBA 6, HBD 5, PSA 119.89, QED 0.19
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: DQJRSRINKOLTGU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 522.66, ALogP 5.41, HBA 6, HBD 4, PSA 102.9, QED 0.18
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCS(C)(=O)=O)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: KEZAFIAURWAGLZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 557.68, ALogP 4.89, HBA 7, HBD 4, PSA 133.8, QED 0.18
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: JPQQLLUZYXRSBP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 564.69, ALogP 5.18, HBA 7, HBD 4, PSA 112.13, QED 0.17
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(CNCCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: RDIZFHYTFVBBCX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 591.76, ALogP 5.48, HBA 7, HBD 4, PSA 106.14, QED 0.15
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2cccc3[nH]ncc23)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: AOKUIPSHLAAXQK-AREMUKBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: GJOOHWJFYSUFIU-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 475.8, ALogP 7.11, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: GJOOHWJFYSUFIU-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 475.8, ALogP 7.11, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CC1(C)C[C@@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: OYKSVNSOTXGKJN-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 641.82, ALogP 8.34, HBA 4, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: KMBFENZTPAWDBF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 404.34, ALogP 5.1, HBA 3, HBD 1, PSA 38.05, QED 0.48
Compound (SMILES): OC(c1ccc(F)cc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: UTBOGJNBLDGVIZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.34, ALogP 4.39, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CC(O)(c1ccc(F)cc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: AZRXVMYLZOAQMU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 350.37, ALogP 4.56, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCOP(=O)(O)O)c3cccc1c23
InChIKey: XLUWMCXPPODSKF-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 372.3, ALogP 0.79, HBA 5, HBD 4, PSA 142.03, QED 0.43
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCCOP(=O)(O)O)c3cccc1c23
InChIKey: MQFFREBZWIEQKR-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 386.32, ALogP 1.18, HBA 5, HBD 4, PSA 142.03, QED 0.41
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCCCOP(=O)(O)O)c3cccc1c23
InChIKey: GLETUMFPICHSDN-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 400.35, ALogP 1.57, HBA 5, HBD 4, PSA 142.03, QED 0.39
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCCCCOP(=O)(O)O)c3cccc1c23
InChIKey: DXQWSGQAGNHADB-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 414.38, ALogP 1.96, HBA 5, HBD 4, PSA 142.03, QED 0.36
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCCCCCOP(=O)(O)O)c3cccc1c23
InChIKey: YCOUCZQWAPPHCR-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 428.4, ALogP 2.35, HBA 5, HBD 4, PSA 142.03, QED 0.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: COFWKVLLSLJLFG-DEPBBLTESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain site 1 by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 887.1, ALogP -0.58, HBA 10, HBD 8, PSA 239.28, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LOBCZCMHPSMTKA-QATSNOBVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain site 1 by fluorescence polarization assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 935.15, ALogP 1.5, HBA 14, HBD 6, PSA 242.5, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYNHJKLQRPJVGS-PSHIGVLGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2-BIR3 domain site 1 by fluorescence polarization assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 963.2, ALogP 1.89, HBA 14, HBD 6, PSA 242.5, QED 0.13
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5cc(F)cnc45)CC3)CC2)c2ncccc2c1
InChIKey: SZQKRDXJVBFLPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 471.58, ALogP 4.72, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5cc(C)cnc45)CC3)CC2)c2ncccc2c1
InChIKey: YYOFFKVGWHJPMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 467.62, ALogP 4.89, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1
InChIKey: YMMDYYYQPNEQIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 521.59, ALogP 5.6, HBA 6, HBD 0, PSA 44.73, QED 0.35
Compound (SMILES): COc1cc(N2CCN(C3CCN(c4cccc5c(C)ccnc45)CC3)CC2)c2ncccc2c1
InChIKey: AZWXAFUKSVZQEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 467.62, ALogP 4.89, HBA 6, HBD 0, PSA 44.73, QED 0.43
Compound (SMILES): Cc1cc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)ccc1O
InChIKey: ROJMABDYGVEYPL-RTPYTOBHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.46, ALogP 4.59, HBA 4, HBD 1, PSA 52.9, QED 0.82
Compound (SMILES): COc1cc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)ccc1O
InChIKey: TZHUGVMQAFHSKB-RTPYTOBHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 368.46, ALogP 4.29, HBA 5, HBD 1, PSA 62.13, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)cc1
InChIKey: BDMGORJBAHSXMM-PQDITWEDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.46, ALogP 4.58, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)cc1OC
InChIKey: UFVMCGRIQIZFIV-DPBNUBQISA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.49, ALogP 4.59, HBA 5, HBD 0, PSA 51.13, QED 0.71
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1
InChIKey: ZOTISPPLLHCVQA-IECUCWQJSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 365.5, ALogP 4.64, HBA 4, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: HCSDGKHHWMKKJG-SRABZTEZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 430.49, ALogP 1.18, HBA 10, HBD 3, PSA 130.59, QED 0.3
Compound (SMILES): Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: ZJDOBNFAFBWYNL-SRABZTEZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.48, ALogP 1.7, HBA 8, HBD 3, PSA 104.29, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: GDHTVTHUCPOZER-WNOSKKOXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 450.54, ALogP 0.8, HBA 10, HBD 3, PSA 138.43, QED 0.37
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NUQYWBMZJYMJSJ-CUBALJKWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 456.45, ALogP 2.29, HBA 9, HBD 3, PSA 113.52, QED 0.38
Compound (SMILES): COc1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: LLFHEPKVYCCGJL-WNOSKKOXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 402.48, ALogP 1.4, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1
InChIKey: HJJOKQOHNJVJFG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 484.64, ALogP 4.9, HBA 5, HBD 1, PSA 99.51, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CC(=O)N(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1=O
InChIKey: XQLWAJSDILRQMC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.75, ALogP 6.46, HBA 5, HBD 1, PSA 99.51, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCN1CC(=O)N(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1=O
InChIKey: DSTUTXCSUUHXED-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 484.64, ALogP 4.9, HBA 5, HBD 1, PSA 99.51, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1=O
InChIKey: JNVXMJNPLYZEAK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 484.64, ALogP 4.9, HBA 5, HBD 1, PSA 99.51, QED 0.27
Compound (SMILES): CC1(C)C[C@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: OYKSVNSOTXGKJN-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 641.82, ALogP 8.34, HBA 4, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1ccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1
InChIKey: LKQFRCCEWHAKLX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.38, ALogP 5.27, HBA 3, HBD 1, PSA 38.05, QED 0.48
Compound (SMILES): OC(c1ccc(Cl)c(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: ZLBLNXIABXEQQL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 455.24, ALogP 6.27, HBA 3, HBD 1, PSA 38.05, QED 0.37
Compound (SMILES): Cc1cccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1
InChIKey: OAMPPCVFRKPEBQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.38, ALogP 5.27, HBA 3, HBD 1, PSA 38.05, QED 0.48