lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCNC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: CGYRKCVESRIDHW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki > 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: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.36, ALogP 4.19, HBA 3, HBD 1, PSA 46.26, QED 0.78
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1ccc2c(c1)OCO2
InChIKey: CYUMKTIXQHGAKU-OMCISZLKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 325.36, ALogP 3.89, HBA 4, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1ccsc1
InChIKey: AUHWGTZWSCJFAG-UUASQNMZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 287.38, ALogP 4.22, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CN(C)CCCO/N=C(\c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12
InChIKey: JVYJXVDUHSUUOO-ZOLYHGSPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 610.76, ALogP 6.69, HBA 8, HBD 0, PSA 67.89, QED 0.11
Compound (SMILES): CN(C)C(=O)n1cc(/C(=N/OCCCN2CCCC2)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: LWAXSSVNLMSTFL-DYEHPLKYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 636.8, ALogP 7.22, HBA 8, HBD 0, PSA 67.89, QED 0.1
Compound (SMILES): O=C1Cc2c(n(CCO)c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: GWFCNMFOAORLDH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.23, ALogP 3.56, HBA 3, HBD 2, PSA 54.26, QED 0.72
Compound (SMILES): COC(=O)Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: FTHAZLWBEMCLBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.24, ALogP 3.74, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: HEAJGTIEQPBAMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.45, ALogP 4.93, HBA 3, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3cnc(O)nc3O)cc21
InChIKey: KZLYTDDAKITJND-RUZDIDTESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.58, ALogP 4.26, HBA 10, HBD 2, PSA 126.37, QED 0.33
Compound (SMILES): COC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIKey: GAHXUMGTOQYQMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 399.24, ALogP 3.66, HBA 3, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1
InChIKey: HMNQLGPAVMICRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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 binding in guinea pig
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.24, ALogP 2.26, HBA 2, HBD 4, PSA 76.59, QED 0.27
Compound (SMILES): CCOC(=O)/C=C/c1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: SISBBNMYWZZKRB-JLHYYAGUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.52, ALogP 5.2, HBA 5, HBD 0, PSA 60.44, QED 0.4
Compound (SMILES): COc1cc(CC(=O)NCC(COCc2ccccc2)COC(C)=O)ccc1O
InChIKey: YCMRRYDINBDMRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 401.46, ALogP 2.46, HBA 6, HBD 2, PSA 94.09, QED 0.56
Compound (SMILES): COc1cc(CC(=O)NCC(/C=C/C(=O)OC(C)(C)C)Cc2ccccc2)ccc1O
InChIKey: HJWPVAOLURVQRK-ACCUITESSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.53, ALogP 3.82, HBA 5, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): COc1ccccc1CNCC[C@H](N)C(=O)N1CCCCC1
InChIKey: AJJVIUYYFGQMDQ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 305.42, ALogP 1.51, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1cccs1
InChIKey: XEUQGTFZOOPJDM-AUWJEWJLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 287.38, ALogP 4.22, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): C=CCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: GJZCFRVBDYYNIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 367.25, ALogP 4.75, HBA 2, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COc1cc(CC(=O)OCC(COC(C)=O)Cc2ccccc2)ccc1O
InChIKey: IFZONBQBMKGKGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 2.91, HBA 6, HBD 1, PSA 82.06, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: BSAKVJKPJIQKNP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP 2.08, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Sc3ccccc3)sc2-c2ccc(F)cc2)cc1
InChIKey: XCUSBYLPBHDVGN-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 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 440.59, ALogP 6.78, HBA 4, HBD 0, PSA 34.14, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(CC#N)sc2-c2ccc(F)cc2)cc1
InChIKey: YJYSCNDZLULXLM-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 371.46, ALogP 4.69, HBA 4, HBD 0, PSA 57.93, QED 0.67
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccco3)cc21
InChIKey: ORHBOAMFWQOMAO-AREMUKBSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.57, ALogP 5.65, HBA 7, HBD 0, PSA 73.27, QED 0.31
Compound (SMILES): Cn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: CYWSKAGHMPTBMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki > 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 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 = 87.1 nM (pChEMBL 7.059999942779541)
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 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 = 933.25 nM (pChEMBL 6.03000020980835)
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 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 = 3981.07 nM (pChEMBL 5.400000095367432)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 4166 nM (pChEMBL 5.380000114440918)
Descriptors: MW 204.3, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(CCCNC(C)=O)cc2c1
InChIKey: CKANAWZKQSCHLU-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 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 246.31, ALogP 2.25, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): CCC(=O)NCCCc1cc2c(OC)cccc2n1-c1ccccc1
InChIKey: WQPYZIXOHIRKBK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
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 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 = 831.76 nM (pChEMBL 6.079999923706055)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.38, ALogP 3.88, HBA 2, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIKey: MAFLJIUHVCHLMV-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 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.24, ALogP 4.51, HBA 1, HBD 1, PSA 36.1, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: STVCWSLDTGQYHA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 100 nM (pChEMBL 7)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 278.36, ALogP 3.47, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3nccs3)cc21
InChIKey: QYZVMSOHXBRPEI-RUZDIDTESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 499.62, ALogP 5.52, HBA 8, HBD 0, PSA 73.02, QED 0.3
Compound (SMILES): Cc1sc(C)c2c1CCc1cnn(C)c1-2
InChIKey: MPRZCISVIKBQND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
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: 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 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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
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 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 = 1819.7 nM (pChEMBL 5.739999771118164)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: 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 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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 2066 nM (pChEMBL 5.679999828338623)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.38, ALogP 3.74, HBA 3, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): CN1CCCc2c(nc3ccccc3c2-c2ccccc2)C1=O
InChIKey: OTMCQJBFHPSZQU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 3.92, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CCC(=O)NCc1[nH]c2cc(OC)ccc2c1Br
InChIKey: BNBJOVOLBQVUBD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 311.18, ALogP 2.97, HBA 2, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3cccnc3)cc21
InChIKey: GGQQMRWVKMAVEO-HHHXNRCGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 493.59, ALogP 5.45, HBA 7, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(CO)cc3)cc21
InChIKey: YGVHBGFLTNPNGY-GDLZYMKVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.63, ALogP 5.55, HBA 7, HBD 1, PSA 80.36, QED 0.31
Compound (SMILES): CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIKey: ZNJYKYATCKBLHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: 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 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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
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): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(C[C@H](N)C(=O)O)cc3)cc21
InChIKey: OPBAXAPHHXASLW-FREGXXQWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 579.68, ALogP 5.01, HBA 8, HBD 2, PSA 123.45, QED 0.26
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc21
InChIKey: UDLFXTXYZFAVBZ-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 571.68, ALogP 4.71, HBA 8, HBD 1, PSA 120.29, QED 0.31
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3cccc(N)c3)cc21
InChIKey: YIYSTZHAUJKKOI-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.62, ALogP 5.64, HBA 7, HBD 1, PSA 86.15, QED 0.25
Compound (SMILES): O=C(O)Cn1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: WSRASIMVTFUGLY-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.55, ALogP 5.75, HBA 6, HBD 1, PSA 77.12, QED 0.3
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(Br)ccc2N1
InChIKey: KIZLESRPUNYYNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.08, ALogP 4.85, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): CCC(C)N1Cc2c(nc3ccccc3c2-c2ccccc2F)C1=O
InChIKey: FJNWEWWWXZMPIK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.39, ALogP 4.8, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2cc(Br)ccc2N1
InChIKey: IEEQWYMIVLKPFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.26, ALogP -1.29, HBA 7, HBD 5, PSA 128.48, QED 0.4
Compound (SMILES): Oc1nc2cc3cc(Cl)ccc3[nH]c-2n1
InChIKey: OSBMKBWTTUTUMA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.63, ALogP 2.42, HBA 3, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1ccc2c(Br)c(CCNC(C)=O)n(Cc3ccccc3)c2c1
InChIKey: OGAFDYXDFIKSFQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 232.35, ALogP 3.25, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1sc(C)c2c1CCc1cn(C)nc1-2
InChIKey: OSKVIRUWUCHUMY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 2866 nM (pChEMBL 5.539999961853027)
Descriptors: MW 218.32, ALogP 2.86, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(OP(=O)(O)O)cc3)cc21
InChIKey: CBAHHMKDROBUSP-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 588.58, ALogP 5.53, HBA 8, HBD 2, PSA 126.89, QED 0.2
Compound (SMILES): CC(C)(CCCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O
InChIKey: COXWJDIIGQLOLY-UYRXBGFRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 323.44, ALogP 5.18, HBA 2, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CC(C)(CCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O
InChIKey: VORHMCUVEZJITN-PDGQHHTCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.41, ALogP 4.79, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C1NC2=Nc3ccc(Cl)cc3CC2N1
InChIKey: DRMRMYMZBBDMSU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 221.65, ALogP 1.61, HBA 2, HBD 2, PSA 53.49, QED 0.69
Compound (SMILES): CCC(=O)NCc1cc2ccc(OC)cc2n1Cc1ccccc1
InChIKey: PQXPKNFTAAOBIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 360.53, ALogP 5.21, HBA 4, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CSc1ccc(-c2cscc2-c2ccc(SC)cc2)cc1
InChIKey: XQGZZVRZZDNXHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.53, ALogP 6.53, HBA 3, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1ccc(-c2cscc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RSOJOMNPDYLXBN-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.46, ALogP 4.79, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1
InChIKey: SYGNSFGBDJEBOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 273.19, ALogP 3.94, HBA 3, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): NS(=O)(=O)CCn1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: JLGXMLCTWSUHFO-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 546.65, ALogP 4.96, HBA 7, HBD 1, PSA 99.98, QED 0.29
Compound (SMILES): CCC(=O)NCCc1[nH]c2cccc(OC)c2c1Br
InChIKey: ABRWEOGOQNKJGM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): NCCn1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: OIKXOZGBRJFYGL-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.58, ALogP 5.63, HBA 6, HBD 1, PSA 65.84, QED 0.32
Compound (SMILES): O=C(O)CCn1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: NEKJJSVYRIAWEI-GDLZYMKVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.58, ALogP 6.14, HBA 6, HBD 1, PSA 77.12, QED 0.27
Compound (SMILES): Cc1cccc2c3c([nH]c12)-c1ccccc1NC(=O)C3
InChIKey: XWKMAJPZELTMLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C1c2nc3ccccc3c(-c3ccccc3)c2CN1Cc1ccccc1
InChIKey: IIOMKAGPYJPVNS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [3H]PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 5.06, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): Oc1nc2cc3cc(F)ccc3[nH]c-2n1
InChIKey: XTXHKKBSLRGOJD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.18, ALogP 1.91, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): O=C(c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)c2ccccc2S(=O)(=O)[O-])c2cc(-c3ccc(F)cc3)ccc12.[K+]
InChIKey: HLQXFAPGNPLTBF-MGDILKBHSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 623.69, ALogP 6.6, HBA 8, HBD 1, PSA 111.26, QED 0.16
Compound (SMILES): O=C1N(Cc2ccc3sc(O)nc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2sc(O)nc2c1
InChIKey: RXIFFQTVCNPLFG-CKROWEISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 652.8, ALogP 5.7, HBA 9, HBD 4, PSA 130.25, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4F)CC3)[C@@H]1CO2
InChIKey: LEHLBTBBMZYRBK-UABDMCKPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 432.33
Compound (SMILES): CC(=O)NCCc1cc2ccccc2[nH]1
InChIKey: GQXBQPMUFZNOHW-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 = 2454.71 nM (pChEMBL 5.610000133514404)
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 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 = 223.87 nM (pChEMBL 6.650000095367432)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
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: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.45, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): CS(=O)(=O)NCCn1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: WMNULCMOLQDEFP-GDLZYMKVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 560.68, ALogP 5.22, HBA 7, HBD 1, PSA 85.99, QED 0.26
Compound (SMILES): CCC(=O)NCCc1cc2c(OC)cccc2n1-c1ccccc1
InChIKey: UAWFDXYDMQQZPT-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 = 63.1 nM (pChEMBL 7.199999809265137)
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 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 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cscc2-c2ccccc2)cc1
InChIKey: MIXPATJWNGBREU-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.43, ALogP 4.49, HBA 3, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): c1ccc(-c2ccsc2-c2ccccc2)cc1
InChIKey: RZFOAVRHEGQZRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.34, ALogP 5.08, HBA 1, HBD 0, PSA 0, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(O)cc2)cc1
InChIKey: LQGKOIBZDNJYFW-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 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 330.43, ALogP 4.19, HBA 4, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: HOKIHOYEWVXNGX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.56, ALogP 6.73, HBA 1, HBD 1, PSA 36.1, QED 0.35
Compound (SMILES): Oc1nc2cc3ccccc3[nH]c-2n1
InChIKey: BINWKEIURMBREF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 185.19, ALogP 1.77, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): O=C1NC2=Nc3ccccc3CC2N1
InChIKey: KVVGGYBLPPGNMA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.2, ALogP 0.95, HBA 2, HBD 2, PSA 53.49, QED 0.62