lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: RWQLSDZMLCUREL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 374.44, ALogP 5.17, HBA 4, HBD 0, PSA 43.7, QED 0.63
Compound (SMILES): O=C(CCN1CCN(c2cccc3ccccc23)CC1)c1ccsc1
InChIKey: AEEDQVJYSPEPSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 350.49, ALogP 4.3, HBA 4, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CCNC(=O)OC1=C(c2ccccc2)Oc2c(Cl)cccc2-n2cccc21
InChIKey: GWZJPHCRCLWITM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 380.83, ALogP 5.1, HBA 4, HBD 1, PSA 52.49, QED 0.69
Compound (SMILES): O=C(NC1CC1)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ZUHXBQBLHMWREE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 358.4, ALogP 4.58, HBA 4, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: YWGKJZDMSJRNNY-UGKGYDQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 449.55, ALogP 3.76, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: BLWGATCPXZBNFN-XAYXJRQQSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.1, ALogP 7.88, HBA 3, HBD 0, PSA 53.51, QED 0.18
Compound (SMILES): CO/N=C/[C@H]1CN2CC[C@H]1C2
InChIKey: IQCCZGULZZAZRT-JMJMLWOWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinuclidynyl benzylate (QNB)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 154.21, ALogP 0.57, HBA 3, HBD 0, PSA 24.83, QED 0.43
Compound (SMILES): CO/N=C(\C#N)C12CCCN(CC1)C2
InChIKey: WJIDIDMJHVMZSA-FMIVXFBMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinuclidynyl benzylate (QNB)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 193.25, ALogP 1, HBA 4, HBD 0, PSA 48.62, QED 0.49
Compound (SMILES): O=C(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIKey: BKHOZXQSWUVULC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 400.55, ALogP 5.45, HBA 4, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccsc2)CC1
InChIKey: IIWGHTTYGJACPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 476.56, ALogP 6.11, HBA 5, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)CC1c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: POIQBWGVCOTCCF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.12, ALogP 7.97, HBA 3, HBD 0, PSA 53.51, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccsc2)CC1
InChIKey: SJDOWHACSUFKQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.47, ALogP 3, HBA 5, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: RASCVEWVRJPMSU-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 578.75, ALogP 4.85, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): O=C(N[C@H]1CC[C@H]2C[C@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIKey: OVQXIVRARLGKOO-NAVOZUGXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine D2 receptor from rat striatal membranes, using [3H]- spiperone as radioligand
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.59, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCc2ccc(C)cc2)c(=S)[nH]c1=O
InChIKey: KOMKSTDMBHWMEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.55, ALogP 5.1, HBA 5, HBD 1, PSA 47.02, QED 0.44
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(COCc2ccccc2)c(=S)[nH]c1=O
InChIKey: INFFEDXSIJMLBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 412.58, ALogP 5.41, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2cccc(C)c2)Oc2ccccc2-n2cccc21
InChIKey: KGCIUYXVTFNDMU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.47, ALogP 5.48, HBA 4, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CCNC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: ADTLKPBBNCJLJD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 360.41, ALogP 4.75, HBA 4, HBD 1, PSA 52.49, QED 0.73
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)n1ccnc1
InChIKey: VLTAZYMLCONRAD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 76.03 nM (pChEMBL 7.119999885559082)
Descriptors: MW 303.19, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIKey: GYQDSVOBBUBGLL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 41.98 nM (pChEMBL 7.380000114440918)
Descriptors: MW 303.19, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C1C(O)=C(O)OC1CCC#Cc1cccc2ccccc12
InChIKey: HBWJNIFURYPZMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase obtained from rat basophilic leukemia cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.31, ALogP 3.22, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C1C(O)=C(O)OC1CCC#Cc1ccccc1CSc1ccccc1
InChIKey: XSAQOBRDPCKKIW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase obtained from rat basophilic leukemia cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.44, ALogP 4.36, HBA 5, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Nc1ncc(Cc2ccccc2I)c(N)n1
InChIKey: OWELOMASCPVSLB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 326.14, ALogP 1.84, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccsc1
InChIKey: PXJRWPJLTNUQTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccsc1
InChIKey: MKCNVRNKIVAEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: BMCJIJVSZOIIOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2ccsc2)CC1
InChIKey: TUKPFOLZAUJUKD-KNTRCKAVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 345.47, ALogP 3.15, HBA 6, HBD 1, PSA 48.3, QED 0.5
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ASUZPWSCVLEOFK-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 474.35, ALogP 6.21, HBA 3, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: MHBSCCHOLYAAGS-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 469.93, ALogP 5.56, HBA 4, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccccc2)Oc2cccnc2-n2cccc21
InChIKey: KWIRXYGAYVTROX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 375.43, ALogP 4.57, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: RQNONIVDXRQTQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1C#N
InChIKey: UMDZTWFRNJDGSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.28, ALogP 3.8, HBA 4, HBD 2, PSA 70.3, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccsc2)CC1
InChIKey: REUOHKJICOUHLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CC(C)c1c(Sc2ccccc2)n(COCc2ccccc2)c(=S)[nH]c1=O
InChIKey: KSOIFKYBUIPLKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.55, ALogP 5.35, HBA 5, HBD 1, PSA 47.02, QED 0.43
Compound (SMILES): CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=S
InChIKey: JBXJJJIJIRTXCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.48, ALogP 4.17, HBA 5, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCCc2ccccc2)c(=S)[nH]c1=O
InChIKey: MZJWOKFMVOMROJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.55, ALogP 4.84, HBA 5, HBD 1, PSA 47.02, QED 0.34
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCC2CCCCC2)c(=O)[nH]c1=O
InChIKey: BKDVQCXEGMDPKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.51, ALogP 3.8, HBA 5, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccccc1
InChIKey: IIBKYEGOAYTTFM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OSWCBMIHTMACBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.44, ALogP 2.85, HBA 6, HBD 1, PSA 79.08, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WZVIUKBSLYMFSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.42, ALogP 3, HBA 6, HBD 0, PSA 75.92, QED 0.42
Compound (SMILES): CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(CCc2ccccc2)c2ccccc2)cc1
InChIKey: ZDTGEVPZODCFNI-HKBQPEDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 579.81, ALogP 5.04, HBA 5, HBD 2, PSA 89.95, QED 0.22
Compound (SMILES): CS(=O)(=O)Oc1ccccc1Cc1cnc(N)nc1N
InChIKey: STTOQXCQEZPPBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 294.34, ALogP 0.57, HBA 7, HBD 2, PSA 121.19, QED 0.79
Compound (SMILES): S=C(NCCC1=NC2C=CC=CC2N1)Nc1ccc(Br)cn1
InChIKey: KUNGOWDLUVFODX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.3, ALogP 2.39, HBA 4, HBD 3, PSA 61.34, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc3c(c2)OCO3)c2ccsc2)CC1
InChIKey: WQAAOVBGEWCQHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.58, ALogP 4.82, HBA 7, HBD 0, PSA 43.4, QED 0.49
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCc2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIKey: UNARUCJNYVBDRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.97, ALogP 5.45, HBA 5, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): COc1ccc(C(CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: YMXILHSRXXPJAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 500.56, ALogP 6.06, HBA 5, HBD 0, PSA 34.17, QED 0.36
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3c[nH]cn3)=CCC12
InChIKey: YFXHASVNZFBIDX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat Cytochrome P450 17
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)n2ccnc2)cc1
InChIKey: CBOUDDGIOBMHGX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.28, ALogP 3.8, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Clc1ccc(C(c2ccccc2)n2ccnc2)cc1
InChIKey: IVFZDCRXVIUCNX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.75, ALogP 4.17, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): OC(c1ccccc1)(c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: UOHIWLCCIVHCSG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): OC(c1ccccc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: GMUXFNGMJVMSHJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 295.77, ALogP 4.02, HBA 2, HBD 1, PSA 33.12, QED 0.79
Compound (SMILES): CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
InChIKey: BLUAFEHZUWYNDE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CCC/C=C\Cc1ccccc1C#CCCC1OC(O)=C(O)C1=O
InChIKey: ZKTPWJUABLMFMF-PLNGDYQASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase obtained from rat basophilic leukemia cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.39, ALogP 3.97, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Nc1ncc(Cc2ccccc2OCc2ccccc2)c(N)n1
InChIKey: ABJYILXBTKBIBK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: HDMIEYWFCFYJJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 360.83, ALogP 2.32, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)n2ccnc2)cc1
InChIKey: HAMZGTBINCMYSZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6.397 nM (pChEMBL 8.1899995803833)
Descriptors: MW 262.36, ALogP 4.14, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CCCCCCOc1ccccc1Cc1cnc(N)nc1N
InChIKey: LACLHRYBUASBLN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccccc1[N+](=O)[O-])CN2c1ccccc1)c1ccc(F)cc1
InChIKey: DOYHXPOZCLMQII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 530.6, ALogP 5.04, HBA 6, HBD 0, PSA 87, QED 0.22
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC(C)C)C(C(=O)O)c2ccccc2)cc1
InChIKey: NTURMOAHSWNKGC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.62, ALogP 5.95, HBA 5, HBD 1, PSA 71.25, QED 0.33
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2ccccc2)c(C)c1
InChIKey: UKUWMWGBWCUYLK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.56, ALogP 5.23, HBA 5, HBD 1, PSA 71.25, QED 0.42
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)C(C(=O)O)c1ccccc1
InChIKey: HWCWYBOVBXPNII-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 468.6, ALogP 5.79, HBA 5, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(C(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIKey: JFNNJJCONRRYES-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 10.79 nM (pChEMBL 7.96999979019165)
Descriptors: MW 336.74, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): CC1=C(CCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: JXMRBOOZUWPZPG-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: In vitro inhibition of Plasmodium falciparum Glutathione Reductase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.3, ALogP 3.03, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): O=C(OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21)N1CCC1
InChIKey: SRKZOWMKFZJRPN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.4, ALogP 4.54, HBA 4, HBD 0, PSA 43.7, QED 0.68
Compound (SMILES): CN1CCN(C(=O)OC2=C(c3ccccc3)Oc3ccccc3-n3cccc32)CC1
InChIKey: VHPGHALYSSHBTF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 401.47, ALogP 4.08, HBA 5, HBD 0, PSA 46.94, QED 0.65
Compound (SMILES): CNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: AQEQDRMOPNZVGH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 332.36, ALogP 4.05, HBA 4, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): O=C1c2cccnc2CN1c1ccc(Cl)cc1
InChIKey: HXTBNLNDSFTAAQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 244.68, ALogP 2.9, HBA 2, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccc(NC(=O)CCNC(=O)/C=C/c3ccc(-c4ccccc4)cc3)c2)c1C
InChIKey: WMWCULCOCZVXGF-KNTRCKAVSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of recombinant prenyl protein-specific protease Rce1 expressed in Sf9 cells at 10 uM
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 553.68, ALogP 5.93, HBA 4, HBD 3, PSA 104.37, QED 0.21
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)CC1c2ncccc2C(=O)N1c1ccc(Cl)cc1
InChIKey: UEIHDSHLJMYCBQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.06, ALogP 6.82, HBA 3, HBD 0, PSA 53.51, QED 0.3
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: NBNTWDUNCHRWMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1ccc(C(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIKey: FCDZKZLCSZAFRA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8.395 nM (pChEMBL 8.079999923706055)
Descriptors: MW 298.77, ALogP 4.18, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): C/C(=N/O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: ACDJOQACBODKNC-XKZIYDEJSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.47, ALogP 4.9, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC2CC2)C(C(=O)O)c2ccccc2)cc1
InChIKey: FGABYXXTYUSGCF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 468.6, ALogP 5.7, HBA 5, HBD 1, PSA 71.25, QED 0.34
Compound (SMILES): Cc1cn(C/C=C\COC(=O)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: ZWKMAYWXOMWHPI-HJWRWDBZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.44, ALogP 2.78, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: QUMFNBUYHPAERD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.92, ALogP 4.74, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2ccc(C)s2)CC1
InChIKey: VNMIKYPIYOIFPP-CAPFRKAQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.5, ALogP 3.46, HBA 6, HBD 1, PSA 48.3, QED 0.49
Compound (SMILES): Oc1ccccc1N1CCN(CCC(O)c2ccc3ccccc3c2)CC1
InChIKey: LKSRGMMIWINIRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.47, ALogP 3.79, HBA 4, HBD 2, PSA 46.94, QED 0.72
Compound (SMILES): COc1ccc(C(c2ccc(C)cc2)n2ccnc2)cc1
InChIKey: YHCDAJQYADLADQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 278.36, ALogP 3.84, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)n2ccnc2)cc1
InChIKey: RJDZAWKSEGPSMJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 294.35, ALogP 3.54, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): O=C1C(O)=C(O)OC1CCC#Cc1ccc(Cc2ccc(F)cc2)s1
InChIKey: LAOMWOJSAQXDAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase obtained from rat basophilic leukemia cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.39, ALogP 3.86, HBA 5, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KHBBXDUMTOKHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 546.63, ALogP 7.71, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: LLNFVVXSTGRSIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.54, ALogP 4.61, HBA 4, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: GBDIJVHQBLKFLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.52, ALogP 4.76, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): Brc1ccc(C(c2ccc(Br)cc2)n2ccnc2)cc1
InChIKey: JGWHLLPCZCZCRY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8.892 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.09, ALogP 5.05, HBA 2, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc(C)s2)CC1
InChIKey: IMZCHCXDRQUXNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 346.5, ALogP 3.31, HBA 5, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): C/C(=N/O)C1CC=C2C3CC=C4CC(O)CCC4(C)C3CCC21C
InChIKey: MNKHZNNYOXGHTI-XKZIYDEJSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)C(C)C
InChIKey: OSWTUQCVSFYKDC-JFSACEIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 404.53, ALogP 2.87, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): CCCCCCCCCCCC/C=C\Cn1cc(C)c(=O)[nH]c1=O
InChIKey: JXDFNHWKTUPARF-PFONDFGASA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.5, ALogP 4.71, HBA 3, HBD 1, PSA 54.86, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccccn3)CC2)c2ccccc2)cc1
InChIKey: BFUZKYZYAVZLHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.5, ALogP 5.43, HBA 4, HBD 0, PSA 28.6, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)OC
InChIKey: CCSRLCFDJHFSOS-RZTGEYPLSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 829.17, ALogP 7.64, HBA 10, HBD 6, PSA 200.95, QED 0.03
Compound (SMILES): OC(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: QZNPFNGTMMEWLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 297.4, ALogP 2.33, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: BQRNMHGSNMYICH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.39, ALogP 2.48, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)Cc2ccccc2)C(=O)O)cc1
InChIKey: VSCUBCGPKBGSHX-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 579.76, ALogP 5.68, HBA 4, HBD 2, PSA 107.02, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)C(=O)O)cc1
InChIKey: WNMJCUSDEYDSNU-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 579.76, ALogP 5.09, HBA 5, HBD 2, PSA 107.02, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cn1
InChIKey: MFXQSYUHIXQSHA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.45, ALogP 3.05, HBA 5, HBD 2, PSA 95.92, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(N)nc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUHBXCAJKDTUGH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.44, ALogP 2.63, HBA 5, HBD 3, PSA 112.71, QED 0.63
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CC[C@H]1C2
InChIKey: COFRKLYXCWVCKM-JZGIUJARSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinuclidynyl benzylate (QNB)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 179.22, ALogP 0.46, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): COc1ccccc1Cc1cnc(N)nc1N
InChIKey: NIFKTKFMMVWORC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): Nc1ncc(Cc2ccccc2O)c(N)n1
InChIKey: LIHIODXVKJKLCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 216.24, ALogP 0.94, HBA 5, HBD 3, PSA 98.05, QED 0.69
Compound (SMILES): Cc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ncccc3O2)cc1
InChIKey: FHPZOIWMILGEQL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 361.4, ALogP 4.1, HBA 5, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): NC(=O)COc1ccccc1Cc1cnc(N)nc1N
InChIKey: VCZLYBCGKCGTLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 273.3, ALogP 0.1, HBA 6, HBD 3, PSA 130.14, QED 0.71
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1OC
InChIKey: BUKTZZDIPVJPGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.3, ALogP 3.94, HBA 4, HBD 2, PSA 55.74, QED 0.43
Compound (SMILES): C[C@@]12CCc3c(sc4cc(O)ccc34)[C@H]1CC[C@H]2O
InChIKey: BFURSXBSEDPUOS-XNRPHZJLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cn1cccc1CC/N=C(\S)Nc1ccc(Cl)cn1
InChIKey: ZSZWKTOHWQELQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.81, ALogP 3.01, HBA 3, HBD 2, PSA 42.21, QED 0.52
Compound (SMILES): C[C@]12CCc3c(sc4cc(O)ccc34)[C@H]1CC[C@@H]2O
InChIKey: BFURSXBSEDPUOS-INWMFGNUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O
InChIKey: RYWZPRVUQHMJFF-KSZLIROESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): COc1ccc(C(O)CCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: OKSIZZBSWZAKPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 356.47, ALogP 2.95, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N/O)c2ccc(C)s2)CC1
InChIKey: VNMIKYPIYOIFPP-SILNSSARSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.5, ALogP 3.46, HBA 6, HBD 1, PSA 48.3, QED 0.49
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.33, ALogP 3.42, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): C/C(=N/O)C1=CC=C2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: GCZNCFBHXOGSAA-XKZIYDEJSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.45, ALogP 4.82, HBA 3, HBD 1, PSA 49.66, QED 0.43
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCC=O
InChIKey: LHIDWAHKSIFHFJ-RUINGEJQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 362.45, ALogP 1.85, HBA 4, HBD 2, PSA 92.34, QED 0.7
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)CC(C)C
InChIKey: IMOSLUWKGNEVCI-NOXARIMGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 418.56, ALogP 3.26, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): Cc1ccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: NUEVBZLYKCHOPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 499.63, ALogP 5.44, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CN(C)c1ccc(CC/N=C(\S)Nc2ccc(Br)cn2)c(F)c1C#N
InChIKey: ATPNNLDEQIZTCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.33, ALogP 3.86, HBA 4, HBD 2, PSA 64.31, QED 0.44