lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: WEQANHSKIULRFP-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 439.55, ALogP 5.85, HBA 5, HBD 1, PSA 81.67, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QKKFVNTVXVXCPQ-BPEUDQIESA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 702.85, ALogP 2.48, HBA 8, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: BIXULWMVWDYEGF-HCFKQQSISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 708.88, ALogP 2.54, HBA 9, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: VNEWNIQYPOVEAM-YZSMECEKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 746.86, ALogP 2.21, HBA 10, HBD 6, PSA 220.3, QED 0.11
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: NOGDEGWDVBKKOV-QMOZSOIISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 574.72, ALogP 3.87, HBA 6, HBD 4, PSA 129.65, QED 0.19
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: CLMOFAGATHXTSB-YCVJPRETSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 580.75, ALogP 3.93, HBA 7, HBD 4, PSA 129.65, QED 0.19
Compound (SMILES): CCOc1ccc(NC(C(=O)c2cccn2C)c2ccccc2)cc1
InChIKey: ZMKFRIYQUKILJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 334.42, ALogP 4.46, HBA 4, HBD 1, PSA 43.26, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)CN1CCCCC1
InChIKey: LNZJESQAAKBMTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 206.29, ALogP 1.69, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: APASEPBZJFOHSF-SKXFTCKDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 904.09, ALogP -1.21, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: YNLBTNFQOQDPOA-QGBCWPEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration against human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)c1
InChIKey: GLFCSNKKUXWEFI-OFWBYEQRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 528.65, ALogP 6.48, HBA 6, HBD 1, PSA 77.1, QED 0.2
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)c1
InChIKey: XSJPRQMWFLDGBX-YKQZZPSBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 597.54, ALogP 7.79, HBA 6, HBD 1, PSA 77.1, QED 0.16
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)C/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIKey: KYVIWBPYFDCUME-MTDXEUNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 616.75, ALogP 6.71, HBA 8, HBD 1, PSA 95.56, QED 0.14
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(OC(C)C)cc1
InChIKey: HQECXVSQKONBDF-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.55, ALogP 6.18, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cc(F)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: UHRXNCPHRYVCHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.03, ALogP 5.8, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O
InChIKey: HAPBSWYZBIDWOY-ONGXEEELSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 266.3, ALogP 0.12, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: FRARORKJJWBZPY-GUYCJALGSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.4, ALogP 1.72, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JTJOQJUDWSKCHI-CGCUDAIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1467.71
Compound (SMILES): COc1ccc(OCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: PBWQOXPBOBZOLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Pneumocystis carinii DHFR
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 3, PSA 146.47, QED 0.49
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LJHGALIOHLRRQN-DCAQKATOSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Displacement of [14C]Gly-Sar from human PEPT1 in Caco-2 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 358.44, ALogP -1.51, HBA 5, HBD 6, PSA 185.92, QED 0.15
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccc(Cl)cc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: ZLQITWMSLIPBGT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.48, ALogP 6.32, HBA 6, HBD 1, PSA 63.3, QED 0.33
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2Br)c2ccccc21
InChIKey: VCQGIPSJKBCBFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.34, ALogP 6.33, HBA 2, HBD 0, PSA 22, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC[C@H]3CNCC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: PWXFIVWHBYGMBN-XAPASHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 607.2, ALogP 6.49, HBA 7, HBD 2, PSA 68.18, QED 0.2
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCO
InChIKey: VAELQXGRIMRZKB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 255.32, ALogP 1.39, HBA 6, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): O=C(c1ccc(F)c(F)c1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: XCCXVYPNNNPHQC-LZCJLJQNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.38, ALogP 5.03, HBA 5, HBD 3, PSA 90.65, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2F)cc1
InChIKey: BVZAOJFCIMZZGQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 423.58, ALogP 4.07, HBA 3, HBD 3, PSA 70.56, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)cn2)cc1
InChIKey: IDSMKTHDOYGKNR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.58, ALogP 3.33, HBA 4, HBD 3, PSA 83.45, QED 0.39
Compound (SMILES): COc1cc(CO/C(S)=N/Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: FUMGOIKHESWHPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.6, ALogP 4.37, HBA 5, HBD 2, PSA 76.99, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIKey: YBKVFRWWSSDFHO-IGNZVWTISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 438.44, ALogP 3.28, HBA 6, HBD 0, PSA 113.3, QED 0.4
Compound (SMILES): C[S+]([O-])c1cccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)c1
InChIKey: XUDXFFFVNPPXMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity by [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM; NE = Not effective
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.58, ALogP 4.3, HBA 2, HBD 2, PSA 47.45, QED 0.35
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccc(F)cc1
InChIKey: SRZYUTXTYHREQS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 363.44, ALogP 3.92, HBA 6, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1cccc(F)c1
InChIKey: FBOROBKOCKARKO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.44, ALogP 3.92, HBA 6, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)N(C)C(=O)C3CNCCC3c3ccc(F)cc3)c2=O)cc1
InChIKey: VMDMREAZDDFEQM-NHFNEMGVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 635.21, ALogP 6.36, HBA 7, HBD 1, PSA 76.46, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CN(C)CC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: LPZBXKUELQDVOX-OGZQLISNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 635.21, ALogP 6.36, HBA 7, HBD 1, PSA 76.46, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(=O)(=O)CCN=[N+]=[N-])cc2)cc1
InChIKey: ZEVKRUNQYUBGDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.63, ALogP 4.61, HBA 4, HBD 3, PSA 119.32, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)N(O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: RZYASTMCPAORAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.59, ALogP 4.03, HBA 4, HBD 3, PSA 82, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)N(O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KNFXXOOFCBTYHO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Induction of [Ca2+] uptake in CHO cells expressing rat TRPV1 relative to 300 nM capsaicin
Measurement: EC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.52, ALogP 3.46, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OOESIBLDEWSAMK-FGCOXFRFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 534.66, ALogP 5.43, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)C(CNC(=O)OCc1ccccc1)CNC(=O)OCc1ccccc1)C(N)=O
InChIKey: TWLUQWINUCUWAC-CONSDPRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 719.79, ALogP 2.66, HBA 9, HBD 6, PSA 224.48, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YTRZAWRAPFBEQT-VEXUSMLFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 552.65, ALogP 5.56, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VZYZUCSJVPOQDE-VEXUSMLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 602.65, ALogP 6.44, HBA 7, HBD 2, PSA 123.42, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: LBKFBCRXNHVDOJ-ZWKOTPCHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 564.57, ALogP 4.93, HBA 8, HBD 3, PSA 152.1, QED 0.28
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc2c1
InChIKey: JDKMZILZEJPWTA-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)Cc2cccc(OC)c2)c2ccccc21
InChIKey: XZVYWLVYUAQEIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.45, ALogP 5.27, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)Cc2cccc(F)c2)c2ccccc21
InChIKey: ZOBARDBQXUOIQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 323.41, ALogP 5.4, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cnc2ccccc2n1
InChIKey: DEYFPFJUHOXKJQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 443.58, ALogP 4.44, HBA 7, HBD 2, PSA 98.3, QED 0.26
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3cc(F)ccc23)nnc1-c1ccc2ccccc2n1
InChIKey: NTRJRVNTUUCVPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of forskolin-induced cAMP accumulation in CHO-K1 cells expressing human sst5 receptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): NC(=O)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: KJURPZKHCXAZLJ-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.52, ALogP 2.96, HBA 6, HBD 4, PSA 168.8, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: GWGPRDUXRUCJSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Induction of [Ca2+] uptake in CHO cells expressing rat TRPV1 relative to 300 nM capsaicin
Measurement: EC50 > 7060 nM (pChEMBL 5.151000022888184)
Descriptors: MW 439.58, ALogP 4.17, HBA 4, HBD 3, PSA 82, QED 0.27
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)cc1)C(=O)O
InChIKey: BUOFCYNMGVUTSM-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.57, ALogP 4.47, HBA 4, HBD 4, PSA 128.36, QED 0.29
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2cccc(OC)c2)c2ccccc21
InChIKey: QZLRCHSRCYFMFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.47, ALogP 5.57, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)cc1)C(=O)O
InChIKey: VEGFRWXANMWHRA-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 527, ALogP 5.39, HBA 5, HBD 3, PSA 125.71, QED 0.28
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2cccc(F)c2)c2ccccc21
InChIKey: STCKLQNFQVHGSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 337.44, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.4
Compound (SMILES): COC(C)(C)Cc1scnc1C(=O)Nc1nccs1
InChIKey: QCQXVRNQPIAZBQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 297.41, ALogP 2.82, HBA 6, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCCCC(Cc1scnc1C(=O)Nc1nccs1)OC
InChIKey: FRAMAXONEGYTOP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 325.46, ALogP 3.6, HBA 6, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WETYFBSRFBUFCI-KSMSDSDGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 3 receptor expressed in CHO cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3F)c2=O)cc1
InChIKey: UOBJNNBHUVYVRA-NRZUKODWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIKey: PXPWUAKZNLIXJV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 450.47, ALogP 3.72, HBA 5, HBD 3, PSA 125.71, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)OC(Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIKey: AQMZQDJVQGMOQG-NFBCFJMWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 545.61, ALogP 3.08, HBA 8, HBD 3, PSA 152.52, QED 0.36
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(Br)cc2)c2ccccc21
InChIKey: OXCBOPBDGROLPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 2679 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.34, ALogP 6.33, HBA 2, HBD 0, PSA 22, QED 0.34
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3c(c2)OCO3)C1)c1cccc(OC(F)(F)F)c1
InChIKey: MGFAGHHUZJKCJS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.4, ALogP 3.71, HBA 5, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2)c2ccccc21
InChIKey: BVRXLMVNOFBNCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 319.45, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): O=C(OCCc1scnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: MWAZGULPYITHCU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 359.43, ALogP 3.25, HBA 7, HBD 1, PSA 81.18, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)OCCc1scnc1C(=O)Nc1nccs1
InChIKey: KNNFVOVDRZJBQG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 373.46, ALogP 3.18, HBA 7, HBD 1, PSA 81.18, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCc2scnc2C(=O)Nc2nccs2)cc1
InChIKey: HNRRFIARKZMEOZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 409.51, ALogP 3.11, HBA 8, HBD 1, PSA 98.25, QED 0.6
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CN1CCCC1
InChIKey: AMYYTMXCNSWSSA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 294.41, ALogP 2.45, HBA 6, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: SULBTMIZGPBCGI-KSMSDSDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 671.18, ALogP 6.9, HBA 7, HBD 2, PSA 85.25, QED 0.19
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: MWJORRZJVOFYKH-LREOWRDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.4, ALogP 4.66, HBA 7, HBD 3, PSA 133.79, QED 0.18
Compound (SMILES): CC(SC1=CC(=O)c2ccccc2C1=O)C(=O)O
InChIKey: OUFIZXDVAUZHEC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): NCc1ccc(-n2c(-c3nonc3N)nc3cnccc32)cc1
InChIKey: AFDUEISTJMYVSO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C2N)CC1
InChIKey: MRFZKAWUCKFKJV-FNPAZFQPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC4R expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 607.24, ALogP 5.34, HBA 4, HBD 3, PSA 104.53, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CC2N)CC1
InChIKey: XLDGDUSCVKLZIR-QMJLEDSTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC4R expressed in CHO cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 621.27, ALogP 5.21, HBA 4, HBD 3, PSA 104.53, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCc3ccccc3[C@@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OLUZHXLYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC4R expressed in CHO cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@@]2(C)N)CC1
InChIKey: NMZQXNVSJCWFFD-PCJZJSDKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC4R expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 635.29, ALogP 5.91, HBA 4, HBD 3, PSA 104.53, QED 0.35
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)cc2)cc1)C(=O)O
InChIKey: GGJDCLDUCIBTBH-PMERELPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 647.73, ALogP 5.54, HBA 7, HBD 4, PSA 171.88, QED 0.14
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3Cc3ccc(F)cc3)c2=O)cc1
InChIKey: XUEHEXUEKKNRRD-RUPBQJJESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 635.21, ALogP 6.09, HBA 7, HBD 2, PSA 85.25, QED 0.21
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3F)c2=O)cc1
InChIKey: VVEYOWIYYBHSQW-NFTQTCPJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 607.15, ALogP 5.63, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WPMCUSYCPMBJCW-FXAGJUNHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 3 receptor expressed in CHO cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 607.15, ALogP 5.63, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1
InChIKey: KSNHLOPSWRIVGL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.89, ALogP 4.44, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1Cl
InChIKey: GTZFJTVJYAUUHN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.89, ALogP 4.44, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(C)cc2)c2ccccc21
InChIKey: GSVYYNBRAJBCQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 319.45, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(C)cc2)c2ccccc21
InChIKey: RDYZLFKKWNGIJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 333.48, ALogP 5.87, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)nc2)cc1
InChIKey: OOQOQWMJQKVIAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 406.58, ALogP 3.33, HBA 4, HBD 3, PSA 83.45, QED 0.39
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: GWFFRTBTZLGGEX-LREOWRDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.4, ALogP 4.46, HBA 6, HBD 4, PSA 110.88, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2C(F)(F)F)cc1
InChIKey: AMLONRJWNHVYBA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.59, ALogP 4.95, HBA 3, HBD 3, PSA 70.56, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1cccc2ccccc12)C(N)=O
InChIKey: IEHOBHDFLKBKNW-HTVAGRJCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 751.88, ALogP 5.08, HBA 8, HBD 4, PSA 191.19, QED 0.08
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NS(=O)(=O)CCc1cccc2ccccc12)C(N)=O
InChIKey: FRPNBVDBWGDDMM-HTVAGRJCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 787.93, ALogP 4.49, HBA 9, HBD 4, PSA 208.26, QED 0.08
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2cc(F)ccc2n1
InChIKey: BGUJPVMBMTYIJF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): COc1cc(C(=O)NC2CCCN(Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C
InChIKey: ASYWRGGARJFSPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.49, ALogP 3.14, HBA 6, HBD 1, PSA 69.26, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)N21
InChIKey: FOMUTDWPOSXQRQ-SOUVJXGZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.39, ALogP 2.09, HBA 5, HBD 0, PSA 93.95, QED 0.71
Compound (SMILES): O=C(c1cccnc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: KOXMUIJVVUZLEA-XVNBXDOJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 4.15, HBA 6, HBD 3, PSA 103.54, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: CKQUVPQLAGYFMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.03, ALogP 4.58, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: IQZQTXOCSDOETM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.62, ALogP 3.97, HBA 3, HBD 3, PSA 70.56, QED 0.36
Compound (SMILES): CO[C@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: GOKCUAGZJCANPH-GFCCVEGCSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.45, ALogP 3.78, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: VDHUYSMTXDSBAA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.52, ALogP 3.36, HBA 3, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(F)cc2)c2ccccc21
InChIKey: QGDPTDVGZNHCIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.41, ALogP 5.4, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2Cl)c2ccccc21
InChIKey: YDINKDBAZJOSLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.87, ALogP 5.91, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2Cl)c2ccccc21
InChIKey: JUWWNZZHFZTXED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.89, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2)c2ccccc21
InChIKey: AMCPOEOUXQWESI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.42, ALogP 5.26, HBA 2, HBD 0, PSA 22, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: JXMWGOZLIQJOCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.03, ALogP 4.69, HBA 4, HBD 3, PSA 82, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccccn1
InChIKey: FTMVKLBMILBPTA-XZOQPEGZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 573.62, ALogP 5.87, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1nccs1
InChIKey: MCTBHWIGQYRUBZ-PZJWPPBQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 579.65, ALogP 5.93, HBA 8, HBD 2, PSA 115.21, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)NCc1ccno1
InChIKey: XVOFWCZHBSJNKQ-XZOQPEGZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 577.6, ALogP 5.14, HBA 8, HBD 2, PSA 128.35, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2F)c2ccccc21
InChIKey: RLINGXSUWCVHIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 323.41, ALogP 5.4, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(F)cc2)c2ccccc21
InChIKey: FUWNDRXBZLYFPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.44, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.4
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)C1CCCCC1
InChIKey: VOSYSMVHLJUPGE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.5, ALogP 3.99, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12)C(N)=O
InChIKey: FVXARTGFGAGUPX-DCCHFUKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 740.85, ALogP 4.41, HBA 8, HBD 5, PSA 206.98, QED 0.07
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCCc1c[nH]c2ccccc12)C(N)=O
InChIKey: VXRVWHXWNQUTLI-JNBVYXHXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 754.88, ALogP 4.8, HBA 8, HBD 5, PSA 206.98, QED 0.07
Compound (SMILES): Cc1cn(CC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)C[C@@H](CC(C)C)C(N)=O)c(=O)[nH]c1=O
InChIKey: FMAYQRMLHZJHIH-FGUUHEIUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 735.79, ALogP 1.15, HBA 11, HBD 5, PSA 246.05, QED 0.1
Compound (SMILES): COc1ccc(Cn2nnc(CC(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccc(OCC(=O)O)cc3)C(=O)C[C@@H](CC(C)C)C(N)=O)n2)cc1
InChIKey: TYBVKHRBHSANDI-RDKKHIPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.88, ALogP 2.58, HBA 13, HBD 4, PSA 244.02, QED 0.07
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: PPGHNYGPPCGMKE-NPHZLWFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 792.89, ALogP 5.12, HBA 9, HBD 5, PSA 212.45, QED 0.08
Compound (SMILES): Cc1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccccc1
InChIKey: VEFKDJMCOKAFNX-UHFFFAOYSA-N
Target: Cell cycle histidine kinase CckA (SINGLE PROTEIN), Caulobacter vibrioides
UniProt: Q9X688
Assay: Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escherichia coli in presence of varying levels of ATP measured every 60 secs for 2 hrs by PK/LDH enzyme coupled assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 300.75, ALogP 4.12, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): COc1ccc(C(Cc2scnc2C(=O)Nc2nccs2)OC)cc1
InChIKey: GJLAORCBTDMCLD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.48, ALogP 3.79, HBA 7, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCN1CCCCC1
InChIKey: FLNZFZNDAVAHJV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.46, ALogP 2.88, HBA 6, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CN1CCOCC1
InChIKey: XDPUAUATJQPCBZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 310.4, ALogP 1.68, HBA 7, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: GPMUZXUMSOFDBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.87, ALogP 5.91, HBA 2, HBD 0, PSA 22, QED 0.39