lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)CC1CCCc2c1ccc1c2OCO1
InChIKey: KHIYOMBSNYPTJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.45, ALogP 3.74, HBA 5, HBD 0, PSA 40.16, QED 0.81
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: MHXINXPTKUQZKP-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 353.46, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CC(C)SCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ABMKCJQMQXHKCT-NZXYOJQWSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z2Z8
Assay: Compound was tested for the inhibition of Delta-(24)-sterol reductase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.7, ALogP 7.09, HBA 2, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(C)[S+](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[I-]
InChIKey: WTIGAZWUATWAAS-UXSJQQPKSA-M
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z2Z8
Assay: Compound was tested for the inhibition of Delta-(24)-sterol reductase
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.74, ALogP 6.61, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): CCC(C)CC(=O)Oc1ccc(C(=O)c2ccc(OC(=O)CC(C)CC)cc2OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1
InChIKey: HKOLIKZACPBFMM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 638.8, ALogP 8.28, HBA 9, HBD 0, PSA 122.27, QED 0.09
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: CNNNRHUYINPODV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 304.39, ALogP 3.74, HBA 2, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): CCN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c(OC)cccc21
InChIKey: ONFWFXVYFYGLMC-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.49, ALogP 4.41, HBA 4, HBD 0, PSA 30.93, QED 0.73
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: DZFOJFGHLBCJNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccncc2)C(c2ccccc2)Oc2ccccc21
InChIKey: YQBABXZFWNTIHJ-JXAWBTAJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1,2,6,7-3H]-androstenedione binding to human placental microsome cytochrome P450 19A1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.36, ALogP 4.48, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): CC(=O)NCCc1c2n(c3ccc(Cl)cc13)CCCc1ccccc1-2
InChIKey: GIFNVPVMIDLSAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.87, ALogP 4.59, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2=O
InChIKey: VYESEQLQFXUROZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)Oc1ccccc1C(=O)c1ccccc1OC(=O)C(C)(C)C
InChIKey: QMQFPOGDFOFRCA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.46, ALogP 4.82, HBA 5, HBD 0, PSA 69.67, QED 0.43
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)Cc1ccccc1-2)C1CCC1
InChIKey: PBLQMUWYHXUZGY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.43, ALogP 4.13, HBA 2, HBD 1, PSA 34.03, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2Cc2ccccc2-1
InChIKey: SNPPPSAUVCVWEJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 320.39, ALogP 3.36, HBA 3, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): C[C@H](CCC(N)=[N+](C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.O=S(=O)([O-])C(F)(F)F
InChIKey: DQRNDDBAUVTBKF-DKOWTYRMSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z2Z8
Assay: Compound was tested for the inhibition of delta24-sterol reductase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.74, ALogP 6.14, HBA 1, HBD 2, PSA 49.26, QED 0.24
Compound (SMILES): C=COC(=O)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21
InChIKey: SDLOERKJJNIIBC-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.51, ALogP 4.29, HBA 7, HBD 0, PSA 80.07, QED 0.35
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: NPFXRLZZJCWNFC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 334.42, ALogP 3.75, HBA 3, HBD 1, PSA 43.26, QED 0.6
Compound (SMILES): CCCCCCC/C=C/CCCCCCCCC(=O)Oc1coc(COC(=O)CCCCCCC/C=C/CCCCCCCC)cc1=O
InChIKey: ATMBETRJUSASQI-YWNVXTCZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 671.02, ALogP 12.66, HBA 6, HBD 0, PSA 82.81, QED 0.04
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)co1
InChIKey: TUHGIWKSRDYQLD-WWMQMQSVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-5 M
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 568.8, ALogP 8.84, HBA 6, HBD 0, PSA 82.81, QED 0.09
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccccc13)CCCc1ccccc1-2
InChIKey: GOOKZDQLEREWES-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.47, ALogP 4.71, HBA 2, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccccc13)CCCc1ccccc1-2
InChIKey: SZPRDSDTKCPKRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 332.45, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(O)co1
InChIKey: PTJYHICKLHSYJZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.63, ALogP 7.43, HBA 5, HBD 1, PSA 76.74, QED 0.17
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YWQUFKJVMWHDSN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.47, ALogP 3.69, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): Cc1cc(C)c(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(C)c1
InChIKey: NLXCNQNNKOHMBO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 372.42, ALogP 3.87, HBA 6, HBD 0, PSA 82.81, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(OC(=O)C(C)(C)C)c1
InChIKey: GJIUOAJONOOFSO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-8 M
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 530.57, ALogP 4.85, HBA 10, HBD 0, PSA 135.41, QED 0.38
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2sccc2c1
InChIKey: LAHJBEMLSCUCJN-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 365.54, ALogP 5.5, HBA 3, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CC(=O)N2
InChIKey: BYHTZWPPZDLFLX-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 364.49, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)Cc1ccccc1-2)C1CC1
InChIKey: LAODNRUWZWDSDS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.4, ALogP 3.74, HBA 2, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2Cc2ccccc2-1
InChIKey: RSXSZGMKXCZSIW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.43, ALogP 3.75, HBA 3, HBD 1, PSA 43.26, QED 0.6
Compound (SMILES): COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: MHXINXPTKUQZKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 353.46, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nccnc2c1
InChIKey: OEMXCGIPZRQFGM-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 361.49, ALogP 4.23, HBA 4, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: WCQVUSJCZNYXIL-OUKQBFOZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.68, ALogP 7.67, HBA 6, HBD 0, PSA 82.81, QED 0.12
Compound (SMILES): CC(=O)NCCc1c2n(c3ccccc13)CCCc1ccccc1-2
InChIKey: SQWIKCSPBXUBNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.42, ALogP 3.93, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): C=CC(C)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIKey: BBBLGMRIWZVCJU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 336.43, ALogP 5.16, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): CCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: NSQMOYMYNULOOJ-ZHACJKMWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.63, ALogP 6.89, HBA 6, HBD 0, PSA 82.81, QED 0.15
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(=O)CC)c1n2CCCc2ccccc2-1
InChIKey: WUBIXKRGXDVHCT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(COC2CCOCC2)cc1=O
InChIKey: HLFOHHJDVLKFEQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-5 M
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 310.35, ALogP 2.29, HBA 6, HBD 0, PSA 74.97, QED 0.79
Compound (SMILES): COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: JDVPIZHFGBVEBT-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.4, ALogP 2.89, HBA 4, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)N(S(=O)(=O)C(F)(F)F)CC2
InChIKey: DCIMPQWBCMLPKX-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 482.57, ALogP 4.5, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIKey: DETJDJKUOCMVDN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-8 M
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 582.69, ALogP 6.72, HBA 9, HBD 0, PSA 122.27, QED 0.21
Compound (SMILES): COc1cccc2c1CCC[C@H]2CNCCc1ccc2c(c1)OCO2
InChIKey: GXYVQBPIOVUKHG-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.44, ALogP 3.68, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)N(S(C)(=O)=O)CC2
InChIKey: VDJUYPQUGJRMOS-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.6, ALogP 3.61, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]
InChIKey: VLARUOGDXDTHEH-UHFFFAOYSA-L
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.37, ALogP 2.11, HBA 9, HBD 3, PSA 173.71, QED 0.35
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2
InChIKey: SQIVJTIOUMTFSA-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 367.56, ALogP 4.94, HBA 3, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCC2
InChIKey: UTFOJGQFAPRIEA-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 349.52, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(O)co1
InChIKey: SCMIWPGWSPIICN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-4 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 380.53, ALogP 5.87, HBA 5, HBD 1, PSA 76.74, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: GNFDREPVTAXKEU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.75, ALogP 8.68, HBA 6, HBD 0, PSA 82.81, QED 0.12
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(C)=O)c1n2CCCc2ccccc2-1
InChIKey: LSOOMCMGDGTXLB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ncccc2c1
InChIKey: FRLJZMNQTHYBIN-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 360.5, ALogP 4.84, HBA 3, HBD 0, PSA 25.36, QED 0.63
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccncc2c1
InChIKey: GWMATYYYZBEZOW-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.5, ALogP 4.84, HBA 3, HBD 0, PSA 25.36, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: TXAAAEAASGNTCB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.7, ALogP 7.9, HBA 6, HBD 0, PSA 82.81, QED 0.14
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(N)sc2c1
InChIKey: YOETVRIXTIQSDF-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 381.55, ALogP 4.48, HBA 5, HBD 1, PSA 51.38, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)C1CCC1)c1n2CCCc2ccccc2-1
InChIKey: IEQGPSPMEXPVGQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.51, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)cc1
InChIKey: BCSSZRZOVKZQPN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-5 M
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.57, ALogP 5.77, HBA 7, HBD 0, PSA 95.97, QED 0.3
Compound (SMILES): C[C@H](CCC(=N)N)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.O=S(=O)(O)C(F)(F)F
InChIKey: KVKKJQPHDLZEON-WZUQCRRTSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z2Z8
Assay: Compound was tested for the inhibition of Delta-(24)-sterol reductase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.68, ALogP 6.45, HBA 2, HBD 3, PSA 70.1, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)Oc1ccccc1C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: UEFQXMVHRWHUDT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.45, ALogP 3.9, HBA 8, HBD 0, PSA 109.11, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: GFQJNMAZHWYPCH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-5 M
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 310.35, ALogP 2.68, HBA 6, HBD 0, PSA 82.81, QED 0.8
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(C)sc2c1
InChIKey: GKAAOCHBTPFZSH-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 380.56, ALogP 5.21, HBA 4, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)C1CCC1)c1n2CCc2ccccc2-1
InChIKey: DTJHXENDOIJUBL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.48, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIKey: GEJQIVARAAKSJG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.39, ALogP 3.18, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: ZNRZREAZOIHOAI-OUKQBFOZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.74, ALogP 8.45, HBA 6, HBD 0, PSA 82.81, QED 0.1
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2CCN2CCCCC2)c1C
InChIKey: NTKKYYXVVRAMIR-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 442.65, ALogP 4.65, HBA 6, HBD 0, PSA 57.01, QED 0.38
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CNC2
InChIKey: LPVORCAPZWIQEM-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 350.51, ALogP 3.89, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: QCRRNTLOOBOZSX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)C)co1
InChIKey: VGXUSAUBMSCGKE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-8 M
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.67, ALogP 7.51, HBA 6, HBD 0, PSA 82.81, QED 0.14
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-OZXSUGGESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 in human liver microsomes at 37 degreeC in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C
InChIKey: XHVRBDKLEAIHJP-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.6, ALogP 5.25, HBA 9, HBD 0, PSA 123.21, QED 0.14
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)Oc2ccccc2)c1C
InChIKey: PRFIJCBKPKJUGQ-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.57, ALogP 5.21, HBA 7, HBD 0, PSA 80.07, QED 0.3
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCN2S(=O)(=O)C(F)(F)F
InChIKey: IJIMJDVPTINCOD-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 482.57, ALogP 4.5, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(C)oc2c1
InChIKey: QROPLSLVTZDBAU-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.49, ALogP 4.74, HBA 4, HBD 0, PSA 38.5, QED 0.63
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ncoc2c1
InChIKey: IKOTVCMEUMRLQO-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 350.46, ALogP 4.43, HBA 4, HBD 0, PSA 38.5, QED 0.66
Compound (SMILES): CC(Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C)C(=O)O
InChIKey: KDOUMXCEFMNRDP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.43, ALogP 4.13, HBA 4, HBD 1, PSA 80.67, QED 0.47
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ncsc2c1
InChIKey: HOFCQNWNJWWKGU-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.53, ALogP 4.9, HBA 4, HBD 0, PSA 25.36, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)Oc1cc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C
InChIKey: VSPUZDYFGFLXAH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 630.69, ALogP 5.8, HBA 12, HBD 0, PSA 161.71, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: VZRFXAGJEKFUKN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.78, ALogP 4.52, HBA 3, HBD 0, PSA 43.37, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)cc1
InChIKey: OIOPWVBGXLODGI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.45, ALogP 3.9, HBA 8, HBD 0, PSA 109.11, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1=O
InChIKey: NNNIKWBDQIKPNY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.55, ALogP 6.1, HBA 5, HBD 0, PSA 65.74, QED 0.24
Compound (SMILES): CC(C=O)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIKey: CFRSFBTWNMSMFQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.43, ALogP 4.25, HBA 4, HBD 0, PSA 60.44, QED 0.34
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: UOIQMQBKLGFZQA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 348.45, ALogP 3.94, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: MEOJGBDHYIOFKS-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.6, ALogP 3.61, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CCCCCCCCCCCCC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: VNMKYQKQAZZFTN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.64, ALogP 6.97, HBA 6, HBD 0, PSA 82.81, QED 0.21
Compound (SMILES): CCC(CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: BPVKTBUBZOBDHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.52, ALogP 1.48, HBA 9, HBD 7, PSA 205.58, QED 0.26
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: BQCYDDRANOAMHI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 318.42, ALogP 4.13, HBA 2, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCc2ccccc2)c1C
InChIKey: UMNPNRWGHUHFDS-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.6, ALogP 5.34, HBA 7, HBD 0, PSA 80.07, QED 0.27
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCC(C)C)c1C
InChIKey: HPGYIOQSPVFGSE-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.58, ALogP 4.8, HBA 7, HBD 0, PSA 80.07, QED 0.39
Compound (SMILES): CCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: MZTNNINIUDDLHI-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.49, ALogP 4.41, HBA 4, HBD 0, PSA 30.93, QED 0.73
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1c(Br)cc(OC)cc1OC
InChIKey: SOQZRDMTIDEGHI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 496.33, ALogP 6.41, HBA 5, HBD 0, PSA 47.48, QED 0.39
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(Cl)sc2c1
InChIKey: SYZOUTMRLYREJS-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 400.98, ALogP 5.55, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)C=CS2(=O)=O
InChIKey: YIYSOUVIGIPKIE-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 397.54, ALogP 4.05, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2[N+](=O)[O-])n1)c1ccc(C(C)C)cc1Br
InChIKey: RRRMMBTYAZUZLE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.36, ALogP 6.4, HBA 5, HBD 0, PSA 72.16, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: KTYGBVWDYRYTSS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.46, ALogP 4.82, HBA 5, HBD 0, PSA 69.67, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C(C)(C)C)c1
InChIKey: PFZPVZOYGCLEJB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-8 M
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.46, ALogP 4.82, HBA 5, HBD 0, PSA 69.67, QED 0.43
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)C)cc1Br
InChIKey: ICJLTUMDXNLFPV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 478.36, ALogP 7.51, HBA 3, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(C)(=O)=O)C2
InChIKey: XEKPFTUMZGJWTH-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 428.6, ALogP 3.56, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCc2ccccc2-1
InChIKey: YJUIMSHUKZPSNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 334.42, ALogP 3.55, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2-c2nn[nH]n2)n1)c1ccc(C(C)C)cc1Br
InChIKey: BRILMGICEBUVBO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.4, ALogP 5.68, HBA 6, HBD 1, PSA 83.48, QED 0.38
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCN2
InChIKey: GCBWWAZZKWFUJJ-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)Oc1coc(COC(=O)c2ccc(-c3ccccc3)cc2)cc1=O
InChIKey: OSHMRQHBVOKPOC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.43, ALogP 4.62, HBA 6, HBD 0, PSA 82.81, QED 0.58
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)COC2
InChIKey: AEYXBENLNPAYSV-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.49, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2occc2c1
InChIKey: QRNBKFCYBIHITE-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 349.47, ALogP 5.04, HBA 3, HBD 0, PSA 25.61, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: FLPMPTRWNNFLDI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.64, ALogP 7.12, HBA 6, HBD 0, PSA 82.81, QED 0.18
Compound (SMILES): CC(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)C)cc2)cc1
InChIKey: FUVULYPSTSHWMP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.4, ALogP 4.04, HBA 5, HBD 0, PSA 69.67, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DIRVCLHFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor, from human clones.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CC(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: HIGNUDMIBLJVDG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.31, ALogP 3.48, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): CC(CO)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIKey: YDJUXRPEULXZFF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.45, ALogP 4.04, HBA 4, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1CCCO
InChIKey: WDLHEVRFVVGGDU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 340.42, ALogP 3.79, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2[nH]cnc2c1
InChIKey: WZHOAULQEMIRNU-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 349.48, ALogP 4.17, HBA 3, HBD 1, PSA 41.15, QED 0.73
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ocnc2c1
InChIKey: HXRQZCLRSJMHTR-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 350.46, ALogP 4.43, HBA 4, HBD 0, PSA 38.5, QED 0.66
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: NHYDENVTRBMQIC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): CCC(CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: UWJVCMUANRKMFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.5, ALogP 1.77, HBA 9, HBD 6, PSA 205.91, QED 0.3
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC(=O)C2CC2)cc1
InChIKey: MDYZFKYRXIIHLW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 266.3, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): C=C(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: RYWGNBFHIFRNEP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-9 M
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.3, ALogP 3.4, HBA 3, HBD 0, PSA 43.37, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC(=O)C2CCCCC2)cc1
InChIKey: WPAUFFLEIDRADM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-5 M
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 4.4, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)CC1CCCc2c(NS(C)(=O)=O)cccc21
InChIKey: WYQRNMFYIJKNQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.54, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CS(=O)(=O)C2
InChIKey: HFNGEFRKPZUEDJ-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 399.56, ALogP 3.72, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2(=O)=O
InChIKey: SDDXYBBWOGETRW-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.56, ALogP 3.62, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIKey: QZERCKVMBSQMHD-OUKQBFOZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.79, ALogP 9.23, HBA 6, HBD 0, PSA 82.81, QED 0.08