lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(C)(C)C(=O)c1ncco1
InChIKey: UIQYHSVDCXHKSQ-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.57, ALogP 7.53, HBA 3, HBD 0, PSA 43.1, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C(=N/O)c1nc2ncccc2o1
InChIKey: AYMPHNJKYUKKTB-DFZNWRNDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.58, ALogP 7.44, HBA 5, HBD 1, PSA 71.51, QED 0.1
Compound (SMILES): C(=C\C1CCCNC1)\c1ccccc1
InChIKey: QXTASUKXIQDRJK-HJWRWDBZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 187.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C(=N/N(C)C)c1nc2ncccc2o1
InChIKey: XDIRYLRNCHWZHT-MHRJFKJISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.65, ALogP 7.53, HBA 5, HBD 0, PSA 54.52, QED 0.11
Compound (SMILES): Clc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1Cl.O=C(O)C(=O)O
InChIKey: MZELMBGFCFNOIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 350.29, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MERYTOPZZMIEFD-UCQJWODQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 733.76
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MUPHEXMZSXMJJT-DTNILZMJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 657.66
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: YEESKJGWJFYOOK-IJHYULJSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its binding affinity on guinea-pig ileum
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 496.67, ALogP 3.43, HBA 6, HBD 5, PSA 149.95, QED 0.1
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(CCC(=O)O)cc1
InChIKey: CYZPDBCUTFGAPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.37, ALogP 5.27, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(C(=O)O)cc1
InChIKey: LOUVGURYICXHKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 377.32, ALogP 4.95, HBA 4, HBD 1, PSA 72.56, QED 0.68
Compound (SMILES): Cc1cc(OCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: KYABLFQOPKKJCJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 421.37, ALogP 5.02, HBA 5, HBD 1, PSA 81.79, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(OCC(=O)O)cc1
InChIKey: HNHWLGWZEJRCKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 407.34, ALogP 4.71, HBA 5, HBD 1, PSA 81.79, QED 0.61
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C\CCCCCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: DDATXMJBFROJDU-OFODCZASSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.6, ALogP 5.82, HBA 4, HBD 3, PSA 94.83, QED 0.18
Compound (SMILES): O=C(NCCc1ccc2ccccc2c1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: DFRCZIKJZLJTJF-QHCPKHFHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 472.43, ALogP 3.31, HBA 3, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): O=C(NCCc1cccc2ccccc12)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: AHIFFVRJJVSTEC-QHCPKHFHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.44, ALogP 3.17, HBA 3, HBD 4, PSA 98.66, QED 0.31
Compound (SMILES): CC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)O
InChIKey: VAKWFAARKWMFQB-WRWORJQWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 367.2, ALogP 2.05, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: SVEJTXIHPDUQLZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory activity against thymidylate synthase of Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.46, ALogP 0.52, HBA 10, HBD 8, PSA 211.82, QED 0.24
Compound (SMILES): CCOC(=O)C(C)(CCCCn1cnc2c1NC=NCC2O)C(=O)OCC
InChIKey: AQYPWVJDOMCRTB-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.45, ALogP 1.67, HBA 9, HBD 2, PSA 115.04, QED 0.38
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: KWOGIKPULGQYDN-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibitory activity against GAR transformylase of Lactobacillus casei
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.48, ALogP 1.04, HBA 9, HBD 7, PSA 199.79, QED 0.27
Compound (SMILES): Brc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: ZAZSYXAXDHGYRV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 360.3, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BMVNYJXJBDEZBS-ZGBDUXTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory concentration to prevent cleavage of a substrate by the protease enzyme
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 681.71, ALogP 4.78, HBA 6, HBD 4, PSA 105.14, QED 0.23
Compound (SMILES): C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)O
InChIKey: RJGWDXZOECFTCE-QUBYGPBYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 353.17, ALogP 1.66, HBA 4, HBD 2, PSA 92.16, QED 0.8
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3NCC2
InChIKey: QQKAHDMMPBQDAC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1R (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 38470 nM (pChEMBL 4.420000076293945)
Descriptors: MW 281.36, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): C[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)O
InChIKey: RJGWDXZOECFTCE-LHLIQPBNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 353.17, ALogP 1.66, HBA 4, HBD 2, PSA 92.16, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)c1ccco1
InChIKey: RQXRUOSDEOYDRY-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 397.6, ALogP 7.6, HBA 2, HBD 1, PSA 42.24, QED 0.23
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: PHUXKOLFTVYGOR-INIZCTEOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.35, ALogP 1.96, HBA 3, HBD 4, PSA 98.66, QED 0.4
Compound (SMILES): C(=C/C1CCCN(Cc2ccccc2)C1)\c1ccccc1
InChIKey: XNGPUVPUZLDVPO-BUHFOSPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 277.41, ALogP 4.61, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(NCCc1cccc2ccccc12)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: NDQILPDHDFUVFK-QHCPKHFHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 472.43, ALogP 3.31, HBA 3, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): C(=C\C1CCCN(CCCCc2ccccc2)C1)\c1ccccc1
InChIKey: IRWSTPPEWQMKSY-MSUUIHNZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.49, ALogP 5.43, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PEIIBFVUZRSFNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28
Compound (SMILES): Nc1nc(O)c2nc(CCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: NHMPJFQQAWJNNS-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibitory activity against GAR transformylase of Lactobacillus casei
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 454.44, ALogP 1.01, HBA 9, HBD 6, PSA 200.65, QED 0.26
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1
InChIKey: ODQGWMYUSNRXFW-MCOFMCJXSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.54, ALogP 1.44, HBA 5, HBD 2, PSA 68.96, QED 0.62
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C\CCCCCCCCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: YGVOYJPWXZWPOW-MLEMBHCUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 498.69, ALogP 6.99, HBA 4, HBD 3, PSA 94.83, QED 0.12
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(CCCl)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: XDOCLNUXJQEBKF-WRZYPLBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 650.03
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(CCCBr)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: NCDHKRAKNPGZPV-BZUNMKEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 708.5
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: WGCQEKFJVKJRQS-PJYMXJEZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1173.44
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-LEBBXHLNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1646.87
Compound (SMILES): O=C(O)CCC(/C=C/Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)O)cc1
InChIKey: MHKAEITVUICXRN-UXBLZVDNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its antagonist affinity at 0.1 uM on guinea-pig trachea rings against LTD4 receptor
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.65, ALogP 6.75, HBA 5, HBD 2, PSA 93.06, QED 0.12
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C/CCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: ZDMDUDMRTMWMGF-FHOXLCKNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 414.52, ALogP 4.65, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: FHUNSTCXYNMIRB-OALUTQOASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 448.39, ALogP 1.47, HBA 4, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): C[C@H]1C[C@@H](CC(=O)O)n2c(=O)c(=O)[nH]c3cc(Br)cc1c32
InChIKey: QKYXKRPCPYZMEB-XPUUQOCRSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.17, ALogP 1.98, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): O=C(NCCCc1ccccc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: CUXSRYOPSIUUQD-FQEVSTJZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.4, ALogP 2.55, HBA 3, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCCC(/C=C/c2ccccc2)C1
InChIKey: CVVKNPNYPRRQBA-CCEZHUSRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.57, ALogP 4.04, HBA 4, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): C[C@@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-UWTIGNOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards opioid receptor mu 1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C(=C\C1CCCN(CCc2ccccc2)C1)\c1ccccc1
InChIKey: YKCREYMJRACNJN-YPKPFQOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 291.44, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1C(F)(F)F)C(=O)OCC
InChIKey: JCFLAQSWFIJKIG-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 524.54, ALogP 3.91, HBA 9, HBD 2, PSA 115.04, QED 0.26
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: BWGHNXYMMZLLLX-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 504.59, ALogP 4.03, HBA 9, HBD 2, PSA 115.04, QED 0.23
Compound (SMILES): Cc1cc(OCc2ccc(CN3CCCCC3)cc2)ccc1Cl.O=C(O)C(=O)O
InChIKey: OSVHKKNDYYIOQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 329.87, ALogP 5.21, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): C(=C\C1CCCN(CCCc2ccccc2)C1)\c1ccccc1
InChIKey: ACBCMYMOZJAEDD-NXVVXOECSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 305.46, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C(=C\C1CCCN(CCCOc2ccccc2)C1)\c1ccccc1
InChIKey: ZWINYGIASUUVGM-PFONDFGASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.46, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O)C(=O)O
InChIKey: CQXKBNCQQAXWQI-GJZGRUSLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.34, ALogP 0.89, HBA 4, HBD 5, PSA 135.96, QED 0.32
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccn1C
InChIKey: OTWYWFGPMVQBOQ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.62, ALogP 6.79, HBA 2, HBD 1, PSA 34.03, QED 0.24
Compound (SMILES): CC(C)=CCN1CCCC(/C=C\c2ccccc2)C1
InChIKey: YRIVOKPRESAZEC-KHPPLWFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 255.41, ALogP 4.38, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C(=C\C1CCCN(C2CCCCC2)C1)\c1ccccc1
InChIKey: UWNYFNPDMLMEHC-YPKPFQOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 269.43, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C(=C\C1CCCN(CCC2CCCCC2)C1)\c1ccccc1
InChIKey: RWNKMTZPBWQHPR-YPKPFQOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.49, ALogP 5.38, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: JWOKQGCIQICHIX-VWLOTQADSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.47, ALogP 3.83, HBA 3, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(N)(=O)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: KVMSZKHUQAEDGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 391.45, ALogP 1.02, HBA 7, HBD 2, PSA 132.84, QED 0.65
Compound (SMILES): Cc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: HNPGTTRFGROJBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.c1ccc(Oc2ccc(OCc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: JSNXZLAGINTKEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.5, ALogP 6.04, HBA 3, HBD 0, PSA 21.7, QED 0.5
Compound (SMILES): CCCOc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: WTAYMNZIFLSLCT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.48, ALogP 5.04, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cc(CN5CCOCC5)c4cc23)c1
InChIKey: GQMMJLLDUVOKED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 438.33, ALogP 4.45, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): O=C(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: CFJDWNWGKOBXBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.22, ALogP 3.57, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1)C(=O)OCC
InChIKey: QMTBJIKALBZZFN-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.54, ALogP 2.9, HBA 9, HBD 2, PSA 115.04, QED 0.3
Compound (SMILES): CCOC(=O)CN1C(=O)[C@@H](NC(CCc2ccccc2)C(=O)OCC)CCc2ccccc21
InChIKey: NKPNCAYTOLXSEG-HMTLIYDFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 452.55, ALogP 3.05, HBA 6, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)Cc1cccs1
InChIKey: HOXXZIGMLCYDKG-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 427.7, ALogP 7.94, HBA 2, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1cccs1
InChIKey: YYJVDMAYLZCQID-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.67, ALogP 7.55, HBA 2, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: IGAOCAHKLPJURR-VWLOTQADSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 480.48, ALogP 3.69, HBA 3, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O)C(=O)O
InChIKey: LITPKWHXBVRJFG-GJZGRUSLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.41, ALogP 0.98, HBA 5, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O)C(=O)O
InChIKey: UJDQJONXBJDHMR-HOTGVXAUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.36, ALogP 1.42, HBA 4, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): CC1=CC2Cc3nc(O)ccc3C3(C1)NCCC(C)=C23
InChIKey: OBAHRUDJHVVJQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 268.36, ALogP 2.81, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)cc(-c2ccc(Cl)cc2)c1
InChIKey: HYUSLDXPNJPIES-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 410.86, ALogP 3.63, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)cc(-c2ccc(F)cc2)c1
InChIKey: AUOLPWSGNVUJJG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 394.41, ALogP 3.12, HBA 6, HBD 3, PSA 99.74, QED 0.62
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)c(Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: XHOSKHTUCUYCEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.82, ALogP 2.73, HBA 6, HBD 2, PSA 92.91, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(F)cc3F)[nH]c2n(CCC)c1=O
InChIKey: BVBYWTCWXCDGLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.35, ALogP 2.65, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1[C@@H]2O
InChIKey: CTLFZKBHJPSVMV-SLTAFYQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards opioid receptor mu 1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: BDLUEJUQSRGZLT-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 580.73, ALogP 4.44, HBA 5, HBD 4, PSA 104.47, QED 0.21
Compound (SMILES): COC(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: SHLGVUBRPWNMLF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human neutrophils assessed as reduction in GRO-alpha mediated chemotaxis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 320.35, ALogP 2.74, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CN(C)CCN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: ZGDBKHJMLZCBJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.39, ALogP 4.61, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): O=C(O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: QPWOGFCBUYWSSQ-NSHDSACASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.2, ALogP 0.88, HBA 3, HBD 4, PSA 106.86, QED 0.47
Compound (SMILES): O=C(O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: AIDNQXLLHNXJPG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.32, ALogP 2.65, HBA 4, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): Cc1ccc(CCC(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)cc1
InChIKey: PNFXOASCTGSHPH-IQZMOTSVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 705.71
Compound (SMILES): Clc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: WBJKIUDEVULTNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 315.84, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Fc1cc(OCc2ccc(CN3CCCCC3)cc2)ccc1Cl.O=C(O)C(=O)O
InChIKey: QXENKNCRJOPKEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 333.83, ALogP 5.04, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.c1ccc(Cc2ccc(OCc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: BBUUNPJPZOEOQY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.52, ALogP 5.84, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.c1cc(CN2CCCCC2)ccc1COc1ccc(C2CCCC2)cc1
InChIKey: GYXCUZMFVLGMEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.52, ALogP 5.91, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCCCc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: MPKUXOFWQNKWSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.53, ALogP 5.98, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): O=C(NCCc1ccccc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: FJKQVAPDGNHWQV-IBGZPJMESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.37, ALogP 2.16, HBA 3, HBD 4, PSA 98.66, QED 0.39
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)O)C(=O)NCCc1ccccc1
InChIKey: RBWOXWHYYOMFDY-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 427.51, ALogP 1.99, HBA 7, HBD 4, PSA 128.84, QED 0.34
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)C(=O)NCc1ccc(Cl)cc1
InChIKey: CEZUBTIRYSPQFO-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.9, ALogP 2.21, HBA 7, HBD 4, PSA 128.84, QED 0.35
Compound (SMILES): COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: WJQWQWSKHJTRTI-SDNWHVSQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 502.59, ALogP 6.72, HBA 6, HBD 1, PSA 82.06, QED 0.2
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)cc(-c2ccccc2)c1
InChIKey: JXLHDKZZPKZBDM-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 376.42, ALogP 2.98, HBA 6, HBD 3, PSA 99.74, QED 0.64
Compound (SMILES): CNc1cccc(CN2C(=O)N(Cc3cccc(NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2[C@@H](Br)Cc2ccccc2)c1
InChIKey: UOECQLBVYVAMQL-YLWZKEKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 627.63, ALogP 6.55, HBA 4, HBD 3, PSA 67.84, QED 0.17
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccc(NC(=O)OC(C)(C)C)cc2)c(OC)c1
InChIKey: QPMHUTHMMAGFAH-XNTDXEJSSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.7, ALogP 8.25, HBA 7, HBD 1, PSA 83.09, QED 0.15
Compound (SMILES): O=C(O)c1ccc2ccccc2c1CCCn1cnc2c1NC=NCC2O
InChIKey: NSZCHJJJAXDYNF-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.41, ALogP 2.85, HBA 6, HBD 3, PSA 99.74, QED 0.65
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: FAVDVRYGVZMEFI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 196.16, ALogP 1.33, HBA 4, HBD 2, PSA 92.47, QED 0.56
Compound (SMILES): NCCc1c(NC(=O)[C@H](CC#Cc2ccccc2F)NCP(=O)(O)O)[nH]c2ccccc12
InChIKey: CZAWQIOULAMVAY-FQEVSTJZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 458.43, ALogP 2.28, HBA 4, HBD 6, PSA 140.47, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1ccsc1
InChIKey: CHYTYNWDGNFICV-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.66, ALogP 7.98, HBA 3, HBD 0, PSA 26.3, QED 0.15
Compound (SMILES): O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: HIILOVHYWAEGDS-QBHOUYDASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.54, ALogP 5.03, HBA 5, HBD 4, PSA 124.02, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OC(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: HVKYSUWEHGWFJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.41, ALogP 2.3, HBA 7, HBD 1, PSA 98.98, QED 0.53
Compound (SMILES): CP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: XVXVUGZUKCQIOK-BYPYZUCNSA-N
Target: Gamma-glutamyl hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q92820
Assay: Compound was tested for inhibitory potency against gamma-Glutamyl Hydrolase.
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 225.14, ALogP -0.29, HBA 3, HBD 4, PSA 123.93, QED 0.46
Compound (SMILES): Cc1nc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CCC(=O)NCCCC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccccc3)NC2=O)c[nH]1
InChIKey: JYZUNUUQCBCNGE-IMBOPAGWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1145.34
Compound (SMILES): Cc1nc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccccc3)NC2=O)c[nH]1
InChIKey: HEOQNUAQOHARQX-UCJIMMPYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1110.34
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C1CCC2C1
InChIKey: DROVYJMNJGWKQD-JLHYYAGUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against RAR-beta receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.39, ALogP 5.31, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: QERBKNIPLFMBDE-IBGZPJMESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.38, ALogP 2.02, HBA 3, HBD 4, PSA 98.66, QED 0.4
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(-c3cccs3)c2)cc(OC)c1OCC(=O)O
InChIKey: BIVLMAWYQBHKIA-BQYQJAHWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.53, ALogP 4.81, HBA 8, HBD 1, PSA 100.52, QED 0.31
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1cc(OC)c(OCC(=O)O)c(OC)c1
InChIKey: JNJIZJBHTNTRPN-SOFGYWHQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.5, ALogP 4.8, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1
InChIKey: DTDUGPBPXCGQNB-FMIVXFBMSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.57, ALogP 6.61, HBA 6, HBD 1, PSA 82.06, QED 0.2
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1C(=O)O
InChIKey: CRLQCOCLBAZHBQ-SFQUDFHCSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc5[nH]nc(C)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12
InChIKey: MCGUXOJCMTXXSP-KUFDTJSHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 598.75, ALogP 6.47, HBA 4, HBD 3, PSA 101.14, QED 0.18
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H](/C=C/c2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: YVAWGEUEZUQGNK-DHVOVQPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.75, ALogP 8.49, HBA 2, HBD 1, PSA 43.78, QED 0.19
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H]([C@@H](Br)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: IWCTZCOKGIQLPE-KQQMQGIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 669.66, ALogP 8.78, HBA 2, HBD 1, PSA 43.78, QED 0.16
Compound (SMILES): O=C(O)c1c(F)cccc1CCCn1cnc2c1NC=NCC2O
InChIKey: KJCXATQRJJMJRL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 332.34, ALogP 1.84, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(=O)O)c1CCCn1cnc2c1NC=NCC2O
InChIKey: WCWQUDJXNHTWQN-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 356.43, ALogP 2.82, HBA 6, HBD 3, PSA 99.74, QED 0.74
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIKey: YVJGCQAEHPDHCM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.26, ALogP 2.91, HBA 4, HBD 2, PSA 92.47, QED 0.64
Compound (SMILES): CCSC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: CBVYJBJDUXCSPE-XTQSDGFTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.63, ALogP 4.36, HBA 5, HBD 4, PSA 139.13, QED 0.19
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: CMLNDCUXASGBMQ-NQUQXYBYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.5, ALogP 4.11, HBA 4, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): O=C(O)CC[C@H](NP(=O)(O)c1ccccc1)C(=O)O
InChIKey: OXVBJVMKAPKLRB-VIFPVBQESA-N
Target: Gamma-glutamyl hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q92820
Assay: Compound was tested for inhibitory potency against gamma-Glutamyl Hydrolase.
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 287.21, ALogP 0.4, HBA 3, HBD 4, PSA 123.93, QED 0.54
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QPBFLOWZPFHTHE-ADVKVLRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 733.76