lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2nc(-c3ccccc3)nc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: WLQRTAVJNWDBCJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.36, ALogP 6.6, HBA 5, HBD 1, PSA 56.27, QED 0.33
Compound (SMILES): CCOc1cc2nc(Cc3ccccc3)nc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: OLXJBZUAQZCVKE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.39, ALogP 6.52, HBA 5, HBD 1, PSA 56.27, QED 0.31
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CP(=O)(OCC)OCC)CC2)cc1-c1nc(O)c2c(n1)c(CCC)nn2C
InChIKey: KOLRIJQNXUCNRR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 624.7, ALogP 4.01, HBA 12, HBD 1, PSA 149.21, QED 0.26
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(Nc5ccc6ccccc6c5)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: FYIXVULHYZSWQO-NYSKWXQQSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 570.61, ALogP 2.66, HBA 11, HBD 4, PSA 152.88, QED 0.21
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(Br)c2)c2cc(OC)c(OC)cc2n1
InChIKey: QBVUQMSIWGXICW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.33, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)O)on4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: HGCOXELBRWEQRV-OQIGUVFWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using ELISA-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 770.97, ALogP 11.47, HBA 6, HBD 4, PSA 158.41, QED 0.04
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)csc2c1
InChIKey: LLPVLKAPTAKNIR-SNAWJCMRSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 428.4, ALogP 6.38, HBA 3, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CN1C(=O)Nc2ccc(Cl)cc2[C@@]12NC(=O)NC2=O
InChIKey: QBRYBUXHTFUNRQ-LLVKDONJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 280.67, ALogP 0.81, HBA 3, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
InChIKey: CMYCCJYVZIMDFU-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): CC(C)n1cc(C(=O)N2C[C@H](O)CC2C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: CAWAMDJVBURMIX-OYASOLBTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 566.7, ALogP 4.18, HBA 5, HBD 2, PSA 94.88, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: QWWMADWOWSBTMM-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 538.65, ALogP 3.14, HBA 5, HBD 2, PSA 94.88, QED 0.36
Compound (SMILES): CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LWMPICBAZRKXFB-IYZPEQFLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.51, ALogP 4.32, HBA 5, HBD 3, PSA 95.58, QED 0.44
Compound (SMILES): O=C(O)CCC(CP(=O)(O)Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIKey: SVAHMQCUSNJPRX-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.2, ALogP 2.72, HBA 3, HBD 3, PSA 111.9, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)c2cnoc2C)C(=O)NO)cc1
InChIKey: ICDUIDUYVDINDU-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 532.53, ALogP 1.22, HBA 10, HBD 3, PSA 169.53, QED 0.25
Compound (SMILES): S=c1[nH]ccn1Cc1cccc(Cl)c1
InChIKey: FRNBUOASTZWRQU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 224.72, ALogP 3.25, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCSc2ccccc2)cc1
InChIKey: USAGCQZMHUXNIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 322.41, ALogP 1.81, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: PPQXZSWFDQGWBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 400.53, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)coc2c1
InChIKey: JYNZIOFUHBJABQ-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.4, ALogP 6.92, HBA 3, HBD 0, PSA 25.61, QED 0.24
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)noc2c1
InChIKey: VCDXTQIRGMIUCZ-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.38, ALogP 6.31, HBA 4, HBD 0, PSA 38.5, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(C)ccc1C2=O
InChIKey: DHAQHPQWIZMARH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.35, ALogP 2.33, HBA 4, HBD 1, PSA 80.31, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: CPEJWUGAQDQTIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.32, ALogP 2.02, HBA 4, HBD 1, PSA 80.31, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: WUMSWKQZBOVGMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.32, ALogP 2.02, HBA 4, HBD 1, PSA 80.31, QED 0.75
Compound (SMILES): Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: KGHYQYACJRXCAT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Compound was evaluated for its inhibitory activity against recombinant purified Escherichia coli Thymidine Phosphorylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
InChIKey: ABTSFZNLJVMLDO-QZTJIDSGSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.34, ALogP 4.79, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
InChIKey: LAMOPTHKUCXUCN-HZPDHXFCSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.33, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)CCc2ccccc2)C(=O)NO)cc1
InChIKey: OOMRFUSBLXXQCU-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 449.53, ALogP 1.38, HBA 6, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCOC
InChIKey: LMNRGGOFCABQAE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.32, ALogP 4.19, HBA 7, HBD 1, PSA 74.73, QED 0.47
Compound (SMILES): CCC[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: SNIFLSAJCDXIOR-XMNJRNTESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 859.05, ALogP 1.21, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): COCCOc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC
InChIKey: VHHKIYCOCDPYME-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 404.26, ALogP 4.17, HBA 6, HBD 1, PSA 65.5, QED 0.6
Compound (SMILES): S=c1[nH]ccn1Cc1cc(Cl)cc(Cl)c1
InChIKey: WNDLIWAVKYVPBQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): Fc1cccc(Cn2cc[nH]c2=S)c1
InChIKey: BVQNVINXXGBFBH-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 208.26, ALogP 2.73, HBA 2, HBD 1, PSA 20.72, QED 0.75
Compound (SMILES): Fc1cccc(CC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: LPPYLTGGPIRXQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.52, ALogP 4.87, HBA 4, HBD 1, PSA 49.74, QED 0.45
Compound (SMILES): FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: FQTAWOSMTOTGBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 417.53, ALogP 4.73, HBA 4, HBD 1, PSA 49.74, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)c2cnoc2C)C(=O)NO)cc1
InChIKey: ZHFCCFUKPYHNAQ-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.56, ALogP 1.61, HBA 10, HBD 3, PSA 169.53, QED 0.24
Compound (SMILES): c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: DGBLGFKUPSZRAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 399.54, ALogP 4.64, HBA 4, HBD 1, PSA 49.74, QED 0.49
Compound (SMILES): COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: GNCVFLHSYVGQQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.33, ALogP 5.72, HBA 7, HBD 0, PSA 119.82, QED 0.14
Compound (SMILES): CC1(C)OC(=O)c2cc(C(=CCCO)c3cc(Cl)c4c(c3)C(=O)OC(C)(C)O4)cc(Cl)c2O1
InChIKey: HRXHLPPEUPOTST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.34, ALogP 5.38, HBA 7, HBD 1, PSA 91.29, QED 0.57
Compound (SMILES): CCCN(c1nccc(-c2c(Cl)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: SPFHQARDCUZUIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.94, ALogP 5.22, HBA 5, HBD 0, PSA 47.48, QED 0.58
Compound (SMILES): CCCN(c1nccc(-c2c(F)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: FWHTWWYQVUMWFF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.48, ALogP 4.7, HBA 5, HBD 0, PSA 47.48, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1
InChIKey: KSZPRUJKMRILRZ-ZDUSSCGKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.29, ALogP 1.51, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)C2CC2)C(=O)NO)cc1
InChIKey: AZYCDOIZPFMWEC-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.44, ALogP 0.15, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1Cl
InChIKey: DXPXPVHLPOANFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 349.62, ALogP 4.37, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(CCP(=O)(O)OCC)CC2)cc1-c1nc(O)c2c(n1)c(CCC)nn2C
InChIKey: DXXUNVOIAHGJJV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 609.69, ALogP 4.49, HBA 10, HBD 2, PSA 156.97, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: TZZMWRLTTWMKCL-WFXMLNOXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.64, ALogP -1.97, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): COCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: QZNZFXRSQOFXSI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 374.24, ALogP 4.16, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)c2ccccc2)C(=O)NO)cc1
InChIKey: DQDADFDSBHVWPP-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 555.61, ALogP 2.7, HBA 8, HBD 3, PSA 143.5, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)NO
InChIKey: ULKUIBUUNZMAMV-BYPYZUCNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.16, ALogP -1.53, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): CC(C)C[C@H](N)C(=O)NO
InChIKey: UJJHPFLWSVFLBE-YFKPBYRVSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of metalloprotease from family M28, Aeromonas proteolytica aminopeptidase
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 146.19, ALogP -0.13, HBA 3, HBD 3, PSA 75.35, QED 0.38
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1Br
InChIKey: ZTDPIDKIFMWYDY-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.17, ALogP 3.06, HBA 3, HBD 2, PSA 40.95, QED 0.83
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)cc1Cl
InChIKey: MKOFKSXCLASLCV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (7-38).
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)c(Cl)c1
InChIKey: XZMQQUBVNQBFME-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cc(Cn2cc[nH]c2=S)ccc1O
InChIKey: BABJGFMBQHGMGQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (23-41).
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 251.27, ALogP 2.21, HBA 5, HBD 2, PSA 84.09, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: VOICTBLLXAGMMO-BJESRGMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 552.63, ALogP -0.91, HBA 7, HBD 6, PSA 196.95, QED 0.26
Compound (SMILES): CCCN(c1ncc(C)c(-c2ccc(Br)cc2)n1)C(C1CC1)C1CC1
InChIKey: WDUGITGEMFNIMX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 400.36, ALogP 5.62, HBA 3, HBD 0, PSA 29.02, QED 0.6
Compound (SMILES): CCCN(c1ncc(C)c(-c2c(C)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: BKMXDBDJIKZXQU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.55, ALogP 5.18, HBA 5, HBD 0, PSA 47.48, QED 0.59
Compound (SMILES): CN1C(=O)Nc2cc(N3CCOCC3)c([N+](=O)[O-])cc2C12NC(=O)NC2=O
InChIKey: PGZJCJSDIXEXLY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.33, ALogP -0.1, HBA 7, HBD 3, PSA 146.15, QED 0.37
Compound (SMILES): CN1C(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2C12NC(=O)NC2=O
InChIKey: IYCRWFVECZGJNO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.67, ALogP 0.72, HBA 5, HBD 3, PSA 133.68, QED 0.4
Compound (SMILES): COc1cc2c(cc1Cl)C1(NC(=O)NC1=O)N(C)C(=O)N2
InChIKey: SBSBAKWTLBRYJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 310.7, ALogP 0.82, HBA 4, HBD 3, PSA 99.77, QED 0.67
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-XOTOMLERSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cc(O)cc4ccccc34)ncnc21)c1cc(Cl)cc(Cl)c1
InChIKey: YXQWYHVONJXOHK-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 595.44, ALogP 3.65, HBA 10, HBD 5, PSA 154.65, QED 0.19
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: NOXGIYRKHCVIQI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.36, ALogP 1.94, HBA 7, HBD 1, PSA 98.5, QED 0.87
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1Br
InChIKey: ITTLWTXFEWOKLP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 367.2, ALogP 2.31, HBA 6, HBD 2, PSA 109.5, QED 0.86
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: XOTGKYTUNDYTBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 3.37, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): Clc1ccc(C(C2Cc3ccccc3O2)n2cnnn2)c(Cl)c1
InChIKey: FSWJQLLWPOKRJJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase, cytochrome P450 19A1
Measurement: IC50 = 52020 nM (pChEMBL 4.28000020980835)
Descriptors: MW 347.21, ALogP 3.57, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Fc1ccc(C(C2Cc3ccccc3O2)n2cnnn2)cc1
InChIKey: PDOGIGFHXSTRLH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase, cytochrome P450 19A1
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 296.3, ALogP 2.41, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): Clc1ccc(C(C2Cc3ccccc3O2)n2cnnn2)cc1
InChIKey: GXEUBSDSOQUBMV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase, cytochrome P450 19A1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.76, ALogP 2.92, HBA 5, HBD 0, PSA 52.83, QED 0.75
Compound (SMILES): CCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: UGBHNEOELUHXCF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.27, ALogP 5.31, HBA 4, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): CC(C)Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: SQQRSSJRLYYLOR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.24, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)c12
InChIKey: BACLASYRJRZXMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase p66/p51 expressed in Escherichia coli
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 = 8984 nM (pChEMBL 5.050000190734863)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): CCN(CC)Cc1cn(Cc2cccc(C)c2)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc3ccccc3)ccc12
InChIKey: QHKSVUGYRRLAFF-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 816.06, ALogP 5.87, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccccc4Cl)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: SZQHWIKPSZISJE-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 834.47, ALogP 5.97, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
InChIKey: HNEXEAOIWBIZMC-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 835.84, ALogP 6.26, HBA 7, HBD 7, PSA 193.19, QED 0.03
Compound (SMILES): NC(=O)[C@@H]1CCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: WCYSVYGPAPZADV-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 524.58, ALogP -1.65, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: GWIQBMQXSQTVNB-LWYYNNOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.66, ALogP -0.16, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc(-c3ccc(/C=C/C(=O)NCCCc4ccccc4)cc3)c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)[nH]2)cc1
InChIKey: YINDYXPTKYLHLB-FWSOMWAYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using ELISA-based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 666.73, ALogP 6.85, HBA 6, HBD 4, PSA 153.97, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C)C(N)=O
InChIKey: PESSCGOLEUORDO-IFIOYJEKSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 991.19, ALogP -0.87, HBA 12, HBD 12, PSA 349.04, QED 0.03
Compound (SMILES): CCN(CC)C(=O)N(C)C[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: TYIBMMJUKQOSPL-QHCPKHFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.51, ALogP 4.24, HBA 4, HBD 1, PSA 65.9, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NFVNYBJCJGKVQK-ZDUSSCGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 2.69, HBA 3, HBD 3, PSA 91.42, QED 0.81
Compound (SMILES): O=[N+]([O-])c1nccn1Cc1nc(O)nc(O)c1Br
InChIKey: YFVCHPNRJMNURX-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Compound was evaluated for its inhibitory activity against recombinant purified Escherichia coli Thymidine Phosphorylase
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 316.07, ALogP 0.8, HBA 8, HBD 2, PSA 127.2, QED 0.63
Compound (SMILES): Cc1cc2c(cc1Cl)C1(NC(=O)NC1=O)N(C)C(=O)N2
InChIKey: JWAVNIBXSJBIOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 294.7, ALogP 1.12, HBA 3, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): O=[N+]([O-])c1nccn1Cc1nc(O)nc(O)c1Cl
InChIKey: LEOJCLYUHKTCJA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Compound was evaluated for its inhibitory activity against recombinant purified Escherichia coli Thymidine Phosphorylase
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 271.62, ALogP 0.69, HBA 8, HBD 2, PSA 127.2, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)[nH]2)c1
InChIKey: FLZJOYZGXHWAFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.04, ALogP 4.62, HBA 5, HBD 2, PSA 82.63, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C)C(N)=O
InChIKey: FLMAIOAFTCGWGR-YDDHTLEASA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1005.22
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O
InChIKey: UESXELNYBIOROE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.58, ALogP 3.64, HBA 5, HBD 4, PSA 153.11, QED 0.22
Compound (SMILES): CCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: PAUDRDJDSVHLDY-MJDOZKDYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 873.07, ALogP 1.6, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): Cc1ccc(C(C2Cc3ccccc3O2)n2cncn2)cc1
InChIKey: OZEGINYEQGNONL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase, cytochrome P450 19A1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 291.35, ALogP 3.18, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1OCC
InChIKey: BKXSUBIVRCBBFP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.26, ALogP 5.48, HBA 5, HBD 1, PSA 56.27, QED 0.62
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(C)c(Cl)c3)c2cc1OCC
InChIKey: FOEQDSSJAGELES-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 5.13, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): CCOc1cc2ncnc(Nc3ccccc3)c2cc1OCC
InChIKey: MROVNZNDCIYJMM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 4.17, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C1CCCC1
InChIKey: CMQWSHZUXWRMAJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.48, ALogP 4.33, HBA 6, HBD 0, PSA 56.71, QED 0.69
Compound (SMILES): CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C1(c2ccoc2)CC1
InChIKey: QZAKMHBYDIJYNW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.49, ALogP 4.67, HBA 7, HBD 0, PSA 69.85, QED 0.51
Compound (SMILES): C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1
InChIKey: IEAKXXNRGSLYTQ-DEOSSOPVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.05, ALogP 7.52, HBA 4, HBD 0, PSA 25.36, QED 0.31
Compound (SMILES): O=[N+]([O-])c1nccn1Cc1cc(O)nc(O)n1
InChIKey: FSZYEFJUJVRQAW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 237.18, ALogP 0.04, HBA 8, HBD 2, PSA 127.2, QED 0.57
Compound (SMILES): CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.81, ALogP 3.56, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: IZYFVXZKRSFZGS-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 796, ALogP 5.4, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): O=C(O)c1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: PMQYRRHKBIMTGT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.17, ALogP 3.83, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1ccccn1
InChIKey: BVZQIUZSCHYLLR-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 664.87, ALogP 4.58, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): C[n+]1ccc(CCn2nnnc2SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.[I-]
InChIKey: RTIDQWLXLPOYRG-VZJXZGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 776, ALogP 3.24, HBA 11, HBD 5, PSA 192.92, QED 0.07
Compound (SMILES): CCOC(=O)Cn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VYPMLUUVIPUWEX-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 741.92, ALogP 2.73, HBA 13, HBD 5, PSA 215.34, QED 0.09
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: LXZBFUBRYYVRQJ-ABAZHTNSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.56, ALogP 3.72, HBA 5, HBD 3, PSA 104.06, QED 0.46
Compound (SMILES): CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1cccc(F)c1
InChIKey: OSMWOUQXOWZMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 464.56, ALogP 4.19, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)N=C2N)o1
InChIKey: HOTSJBVHVXZHAJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal homogenate
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 345.45, ALogP 0.18, HBA 7, HBD 2, PSA 113.29, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(I)cc1
InChIKey: HIEFOCVVJHTIMX-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 393.29, ALogP 3.26, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(Br)cc1
InChIKey: PCKHNNAQTBNCBG-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 346.29, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: VXHKLHFFEDZMGH-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.48, ALogP -1.01, HBA 6, HBD 5, PSA 184.76, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1
InChIKey: AANTYZRUJFNZFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 344.31, ALogP 1.68, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ZHPQQZJJWUOHFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)C(=O)N(CC(=O)O)CC3)cc1
InChIKey: XYJDDLQKLHOHGN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.38, ALogP 1.63, HBA 4, HBD 3, PSA 116.71, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(I)c3)c2cc1OCC
InChIKey: JFCHPYHJJFGZSB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 435.26, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C)C(N)=O
InChIKey: FLMAIOAFTCGWGR-UGUXQERMSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1005.22
Compound (SMILES): S=c1[nH]ccn1Cc1cccc(Cl)c1Cl
InChIKey: LVHGMHNWDAVLQN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3)c2cccc(OC)c2)cc1
InChIKey: YKYYEYSPBCTWSR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 13.16 nM (pChEMBL 7.880000114440918)
Descriptors: MW 376.5, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): C=CCN1C2CCC1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(OC)c1)C2
InChIKey: YLFACYIHAHJLHP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 416.57, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.64