lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XTZUPNNVXIMWAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.52, ALogP 8.67, HBA 1, HBD 1, PSA 36.1, QED 0.24
Compound (SMILES): CCCCCCCCCCNC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: CGYRKCVESRIDHW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 6.63, HBA 1, HBD 2, PSA 44.89, QED 0.33
Compound (SMILES): CCc1cc(CCc2cc3ccccc3o2)c(O)nc1C
InChIKey: SJASAUDWUFJISL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 281.36, ALogP 4.19, HBA 3, HBD 1, PSA 46.26, QED 0.78
Compound (SMILES): O=C1Cc2c(n(CCO)c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: GWFCNMFOAORLDH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.23, ALogP 3.56, HBA 3, HBD 2, PSA 54.26, QED 0.72
Compound (SMILES): CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: HEAJGTIEQPBAMJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.24, ALogP 4.59, HBA 2, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: KVWYMXMHIPUYMW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.49, ALogP 5.09, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2ccccc12
InChIKey: VXNJBPHHWQITRO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 5.79, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2cccc(Cl)c2)[nH]c2ccccc12
InChIKey: IQCAEPRFTVJTSV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.91, ALogP 5.68, HBA 1, HBD 1, PSA 36.1, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: WNCYMHVWBHYLBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 4.93, HBA 3, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1
InChIKey: HMNQLGPAVMICRU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.31, ALogP 5.69, HBA 1, HBD 1, PSA 36.1, QED 0.45
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCc1ccc(I)cc1
InChIKey: ZDWBAVJCYLOFNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.24, ALogP 2.26, HBA 2, HBD 4, PSA 76.59, QED 0.27
Compound (SMILES): C=CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: GJZCFRVBDYYNIV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta expressed in insect Sf9 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.25, ALogP 4.75, HBA 2, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: CYWSKAGHMPTBMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.21, ALogP 4.1, HBA 2, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CCCCCCN(CCCCCC)C(=S)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: CKXBLHATFOELFV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.68, ALogP 8.31, HBA 1, HBD 1, PSA 19.03, QED 0.21
Compound (SMILES): COc1cccc2c1cc(CCNC(C)=O)n2-c1ccccc1
InChIKey: GCFDXBHNBTYUMH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 308.38, ALogP 3.32, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1cccc2[nH]c(CCNC(C)=O)cc12
InChIKey: WSJMNBNCQYFEFY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1ccc2c(Br)c(CCNC(C)=O)[nH]c2c1
InChIKey: NTQTXEFRNIHNTF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 311.18, ALogP 2.62, HBA 2, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): Cc1sc(C)c2c1SCc1cnn(C)c1-2
InChIKey: LQNRJKXALVHLGB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 236.37, ALogP 3.37, HBA 4, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): Cc1sc(C)c2c1CCc1c[nH]nc1-2
InChIKey: YCFLEYLRCILPQC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 204.3, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCC(=O)NCCCc1cc2c(OC)cccc2n1-c1ccccc1
InChIKey: WQPYZIXOHIRKBK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 336.44, ALogP 4.1, HBA 3, HBD 1, PSA 43.26, QED 0.66
Compound (SMILES): CCC(=O)NCCc1cc2c(OC)cccc2n1Cc1ccccc1
InChIKey: UVYVSVRUORMKJQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 336.44, ALogP 3.77, HBA 3, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): Cc1sc(C)c2c1CCCc1cnn(C(C)C)c1-2
InChIKey: FAVKTDKFWYKPGA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 260.41, ALogP 4.3, HBA 3, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): Cc1sc(C)c2c1CC(C)(C)Cc1c[nH]nc1-2
InChIKey: FDDQWPRDMQBRSP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 246.38, ALogP 3.88, HBA 2, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: STVCWSLDTGQYHA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): Cc1ccc(-c2[nH]c3ccc(C)cc3c2CC(=O)N(C)C)cc1
InChIKey: OADUSAXEAHIQRY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 4.08, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(C)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: RVPIQASKQHYEBT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.36, ALogP 3.47, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): Cc1sc(C)c2c1CCc1cnn(C)c1-2
InChIKey: MPRZCISVIKBQND-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 218.32, ALogP 2.86, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C1Cc2c(-c3ccccc3)[nH]c3cccc(c23)N1
InChIKey: PVFUEKFIIVMPFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: TZWKIWBBKZFDIF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.64, ALogP 7.2, HBA 2, HBD 0, PSA 25.24, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)CCCc1ccccc1-2
InChIKey: HXVSILAMVOCHRQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.53, ALogP 5.45, HBA 2, HBD 0, PSA 25.24, QED 0.56
Compound (SMILES): COc1ccc2cc(CCNC(C)=O)n(C)c2c1
InChIKey: QVGNDSWLFVFADB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 246.31, ALogP 1.87, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: RJCFRGFOEOYKJE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 4.86, HBA 2, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ZCNOZZGITGYLHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.79, ALogP 9.76, HBA 1, HBD 2, PSA 44.89, QED 0.15
Compound (SMILES): O=C(Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12)Nc1ccccc1Br
InChIKey: MGTXNVCKRLVJSO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.29, ALogP 5.92, HBA 1, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): Cc1sc(C)c2c1CCCc1c[nH]nc1-2
InChIKey: YZKGQHRABFMYLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 218.32, ALogP 3.24, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CCn1ncc2c1-c1c(C)sc(C)c1CCC2
InChIKey: LURXFPUMIMOPTF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 246.38, ALogP 3.74, HBA 3, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): CCC(=O)NCc1[nH]c2cc(OC)ccc2c1Br
InChIKey: BNBJOVOLBQVUBD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 311.18, ALogP 2.97, HBA 2, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIKey: ZNJYKYATCKBLHO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 2098.94 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.21, ALogP 4.12, HBA 1, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): CC(O)C(/N=C1\C(O)=CC(=O)C(O)=C1CC1CCCC2CCCCC21)C(=O)O
InChIKey: UGIUMAONBACZQP-QOCHGBHMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Insulin-like growth factor I receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.46, ALogP 3.09, HBA 6, HBD 4, PSA 127.42, QED 0.53
Compound (SMILES): COC1=CC(=O)C=C(/C=C2\CCCC3CCCCC23)C1=O
InChIKey: GHGGSEOJMIIUDQ-UKTHLTGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.37, ALogP 3.51, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(Br)ccc2N1
InChIKey: KIZLESRPUNYYNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.08, ALogP 4.85, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2cc(Br)ccc2N1
InChIKey: IEEQWYMIVLKPFP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3
InChIKey: LZAZURSABQIKGB-AEKGRLRDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.26, ALogP -1.29, HBA 7, HBD 5, PSA 128.48, QED 0.4
Compound (SMILES): COc1ccc2c(Br)c(CCNC(C)=O)n(Cc3ccccc3)c2c1
InChIKey: OGAFDYXDFIKSFQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.3, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.67
Compound (SMILES): Cc1oc(C)c2c1CCCc1cnn(C)c1-2
InChIKey: JYXHIYUOPFXQIM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 216.28, ALogP 2.79, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): Cc1sc(C)c2c1CCCc1cn(C)nc1-2
InChIKey: JTAHZZXPELHTSL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 232.35, ALogP 3.25, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCC(=O)NCc1cc2ccc(OC)cc2n1Cc1ccccc1
InChIKey: PQXPKNFTAAOBIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 322.41, ALogP 3.72, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): CSc1ccc(-c2cscc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: YWBZGZZNQWUVMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.53, ALogP 5.21, HBA 4, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1
InChIKey: SYGNSFGBDJEBOK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.17, ALogP 4.64, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): CCc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3
InChIKey: LOOYKDRIOSVHMM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 699.84 nM (pChEMBL 6.159999847412109)
Descriptors: MW 276.34, ALogP 3.89, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(C)n1ncc2c1-c1c(Cl)sc(Cl)c1CCC2
InChIKey: BOYSEZZLZQFFIG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 301.24, ALogP 4.99, HBA 3, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): CCn1ncc2c1-c1c(Cl)sc(Cl)c1CCC2
InChIKey: DGAWPOSEWXFWJX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 287.22, ALogP 4.43, HBA 3, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): Cn1ncc2c1-c1c(Cl)sc(Cl)c1CCC2
InChIKey: LJJVIBSUZHHKRE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 273.19, ALogP 3.94, HBA 3, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): CCC(=O)NCCc1[nH]c2cccc(OC)c2c1Br
InChIKey: ABRWEOGOQNKJGM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 325.21, ALogP 3.01, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C\c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-VTYJTISCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): Cc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3
InChIKey: XWKMAJPZELTMLH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 262.31, ALogP 3.64, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Clc1sc(Cl)c2c1CCCc1cnn(Cc3ccccc3)c1-2
InChIKey: CQBJEPBMMZYRSM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.29, ALogP 5.46, HBA 3, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): O=C1Cc2c([nH]c3cc(Br)ccc23)-c2ccccc2N1
InChIKey: IGYURNWXVFOIOW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4F)CC3)[C@@H]1CO2
InChIKey: LEHLBTBBMZYRBK-UABDMCKPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O
InChIKey: UCQIHCRMWNRFNP-QYZOEREBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.33
Compound (SMILES): CC(=O)NCCc1cc2ccccc2[nH]1
InChIKey: GQXBQPMUFZNOHW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 202.26, ALogP 1.85, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): CCC(=O)NCCc1cc2c(OC)cccc2[nH]1
InChIKey: RULYFCVDSGGVQB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 246.31, ALogP 2.25, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): CCCn1ncc2c1-c1c(Cl)sc(Cl)c1CCC2
InChIKey: AUVDDIGUWXARSE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 3548 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.24, ALogP 4.82, HBA 3, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2cccs2)[nH]c2ccc(Cl)cc12
InChIKey: YXKLQDGMMPUOSE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.94, ALogP 5.74, HBA 2, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)[nH]c2c(F)cccc12
InChIKey: QYWRIIKNRDNSBG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): CCC(=O)NCCc1cc2c(OC)cccc2n1-c1ccccc1
InChIKey: UAWFDXYDMQQZPT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 322.41, ALogP 3.71, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(CCNC(C)=O)cc2c1
InChIKey: VEIIRBABRJKVLL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: HOKIHOYEWVXNGX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.56, ALogP 6.73, HBA 1, HBD 1, PSA 36.1, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4cccc(F)c4)CC3)[C@@H]1CO2
InChIKey: WNCGPEYSCDVJNB-UHRPABQZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): COc1ccc(-c2sccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NDYAJSQDIBXWKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.46, ALogP 4.49, HBA 4, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: RBSLTMXDXGLXQQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.35, ALogP 6.33, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIKey: RJMKJOKJEILRGD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): COc1cccc2[nH]c(CNC(C)=O)cc12
InChIKey: CGDCGWOJLFRNME-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 218.26, ALogP 1.81, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: CVKQUGPVDVFRAT-SKBIIQSFSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CCc1cc(NCc2nc3ccccc3[nH]2)c(O)nc1C
InChIKey: LLLZHKVKPADXOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 282.35, ALogP 3.15, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)n(C)c2ccccc12
InChIKey: WQLGFMXECKHUAW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.94, ALogP 5.69, HBA 2, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)/C=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: ODCXRSGXZAXDFE-BUHFOSPRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.92, ALogP 6.15, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccc(F)c4)CC3)[C@@H]1CO2
InChIKey: JCJVFLLBDXJJPW-QJOHKBMMSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cc(F)ccc4F)CC3)[C@@H]1CO2
InChIKey: NDIXVNRNAFQAJZ-HNQXZTCOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccc(Cl)cc4)CC3)[C@@H]1CO2
InChIKey: HJACXCAXDLNLEL-SKBIIQSFSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 484, ALogP 3.8, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): CN1CC(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)O1
InChIKey: SMUKUMHSWWRYQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.39, ALogP 2.84, HBA 4, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CC2=NCCN2)cc1
InChIKey: XDYOPVVRKUWOSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.36, ALogP 3.38, HBA 2, HBD 2, PSA 40.18, QED 0.76
Compound (SMILES): N#CC1CCCCN1C(=O)[C@@H](N)CCNCc1ccc(Cl)cc1
InChIKey: BVDDYIAHKIERDK-LYKKTTPLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.85, ALogP 2.05, HBA 4, HBD 2, PSA 82.15, QED 0.78
Compound (SMILES): COc1ccc2cc(CCNC(C)=O)[nH]c2c1
InChIKey: GAJKSLSASXZQFI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc2cc(CCNC(C)=O)[nH]c12
InChIKey: MQZIBLKFDCRRIX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: UCNOTTVNPRSTFW-XSFNXXSESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from rat NET
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): NCCCC[C@H](NC(=O)CN(Cc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: URKMPCVXBJBNFU-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.34
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)c1ccccc1)B(O)O
InChIKey: NZEDSGTYZINZBH-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.31
Compound (SMILES): N[C@@H](CCNCc1ccccc1Cl)C(=O)N1CCCCC1
InChIKey: GPQBMFDSSGZUOZ-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: DNVZYSMOLXCOLY-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CCc1cc(NCc2cc3ccccc3o2)c(O)nc1C
InChIKey: QTDHSVQLRCNIKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.34, ALogP 4.02, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)B(O)O)C(=O)CCc1ccccc1
InChIKey: KZVJNASRNCDNTJ-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 377.25
Compound (SMILES): CN(CC(=O)N[C@@H](CCC/N=C\N)B(O)O)C(=O)CCc1ccccc1
InChIKey: BNQKKJULGXDFIQ-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.24
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1
InChIKey: KQLFOHCZQOSLFS-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 321.19
Compound (SMILES): CCCN(CCC)C(=O)Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIKey: NMCZGTZUYQITBV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.39, ALogP 5.64, HBA 2, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): COc1ccccc1/C=C(\C)CN1CCN(C[C@@H]2ON=C3c4cc(OC)c(OC)cc4OC[C@H]32)CC1
InChIKey: PYXVPLGVUNHGEJ-VKAKAFFBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 493.6, ALogP 3.55, HBA 8, HBD 0, PSA 64.99, QED 0.56
Compound (SMILES): N#CC1CCCCN1C(=O)[C@@H](N)CCNCc1ccccc1
InChIKey: NXQOKRRIZIIWNR-LYKKTTPLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 300.41, ALogP 1.4, HBA 4, HBD 2, PSA 82.15, QED 0.78
Compound (SMILES): CCc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: AFMYOEOCOWXZLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 351.23, ALogP 4.89, HBA 4, HBD 1, PSA 59.15, QED 0.73
Compound (SMILES): NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: FVEMXCSGNPVPIT-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.37
Compound (SMILES): CCc1cc(CCc2nc3c(C)ccc(C)c3o2)c(O)nc1C
InChIKey: XKSPCHATHZHOGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 310.4, ALogP 4.2, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Cn1cc2c(n1)-c1ccccc1CCC2
InChIKey: VZBSCJMQSAJULG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 198.27, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): Cc1sc(C)c2c1CCCc1nnc(C)n1-2
InChIKey: PCBQMQXSDSZDCB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 233.34, ALogP 2.74, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1sc(C)c2c1CCCc1nncn1-2
InChIKey: HNTQDXMQRZDTPP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 4325 nM (pChEMBL 5.360000133514404)
Descriptors: MW 219.31, ALogP 2.43, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1sc(C)c2c1CCCc1nccn1-2
InChIKey: VBPCEMPPAWIIEA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 218.32, ALogP 3.04, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CCc1cc(NCc2ccc3ccccc3c2)c(O)nc1C
InChIKey: PYCFOMVUDZAQSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 292.38, ALogP 4.42, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCCCCCN(C)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: WRSQKPUDJVYVLQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.48, ALogP 5.56, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HKSMNPQTEDWZTO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.73, ALogP 8.93, HBA 1, HBD 1, PSA 36.1, QED 0.19
Compound (SMILES): COc1cccc2c1cc(CCNC(=O)C1CCC1)n2-c1ccccc1
InChIKey: BWEXMUGOWBSZPR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 348.45, ALogP 4.1, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): COc1cccc2c1cc(CCNC(=O)C1CC1)n2-c1ccccc1
InChIKey: YNPLPFCIKOEQCH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 334.42, ALogP 3.71, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ncc[nH]3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: HBAPMWYWEYPKLS-UNMCSNQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.46, ALogP 6.37, HBA 3, HBD 1, PSA 41.15, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccco4)CC3)[C@@H]1CO2
InChIKey: KSQAWHREGPMSBF-FJEUJEQTSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.54, ALogP 3.13, HBA 8, HBD 0, PSA 68.9, QED 0.64
Compound (SMILES): COc1ccc(-c2cscc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: KKVZAQDXNZBKJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.45, ALogP 4.63, HBA 4, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): Cc1ccc(C)c2c1CCCc1c[nH]nc1-2
InChIKey: QYEZKUFIWYOLBR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 212.3, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Nc1nc(-c2cnn(CCO)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UPCODELBAZVMLR-ORXWAGORSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 377.36, ALogP -2.12, HBA 12, HBD 5, PSA 177.59, QED 0.33
Compound (SMILES): Oc1nc2ccccc2c2cc(-c3ccco3)nn12
InChIKey: HWHAANIZIAJOCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 251.25, ALogP 2.85, HBA 5, HBD 1, PSA 63.56, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3c4ccccc4nc(O)n3n2)cc1
InChIKey: MEMISOHEHYPPHH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccs4)CC3)[C@@H]1CO2
InChIKey: JPNJJWFOEQLLSP-FJEUJEQTSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: CGSZRCYBQDADPV-KBMGPZOWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.39, ALogP 0.22, HBA 9, HBD 4, PSA 139.54, QED 0.54
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: QYLZGQFVJRXRPQ-DMEFTLKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Receptor binding affinity for the adenosine A2A receptor were determined using [3H]ZM-241385 as a radioligand in pig
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.41, ALogP -2.03, HBA 12, HBD 4, PSA 177.67, QED 0.36
Compound (SMILES): Oc1nc2ccccc2c2cc(-c3ccc(Cl)cc3)nn12
InChIKey: CFUWHFKZWKUELV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 295.73, ALogP 3.91, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
InChIKey: RIUCWNRPWWTWOU-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.24
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)CN(C)C(=O)CCc1ccccc1)B(O)O
InChIKey: SKYLWGMFRJDRGN-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.28