lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CC(=O)OC)cc1)c1ccccc1
InChIKey: DCMCTSPBOPLCIX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 589.96, ALogP 7.01, HBA 5, HBD 1, PSA 59, QED 0.2
Compound (SMILES): O=C(N[C@@H](CO)CN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: XUJLISIHNHPVBN-GGAORHGYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.58, ALogP 2.47, HBA 6, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NLGBNJOFYGIGRX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 381.52, ALogP 3.56, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: IRECNBVAXAEKPM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 382.51, ALogP 2.95, HBA 3, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(Cl)cc3)cc2)c(C(=O)O)n1C
InChIKey: OQBPVPMUCZTJAB-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.83, ALogP 5.14, HBA 3, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3)cc2)c(C(=O)O)n1C
InChIKey: JPAOOYFLLXHRNZ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.83, ALogP 5.14, HBA 3, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(CC)(C(=O)OC)c1ccccc1
InChIKey: WRDYYYJMUBDBTD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.42, ALogP 5.3, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: UZCFIKNKDKLQBQ-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.79, ALogP 5.71, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIKey: BTVMUWLBLAXOPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 306.34, ALogP 4.45, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: PPTZFUBUCGIWNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 2024 nM (pChEMBL 5.690000057220459)
Descriptors: MW 322.8, ALogP 4.96, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CCC(=O)OC)cc1)c1ccccc1
InChIKey: UUUSQFKWCMPEFI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 603.99, ALogP 7.4, HBA 5, HBD 1, PSA 59, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: BFUHRLBXRMHVOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 485.61, ALogP 6.1, HBA 4, HBD 2, PSA 88.16, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3CO)cc2)cc1
InChIKey: FUKIMKAXNJAMDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 360.46, ALogP 4.79, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: YVNKVURFOBPKHU-DGPALRBDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 567.7, ALogP 4.7, HBA 6, HBD 1, PSA 80.34, QED 0.42
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: VJUQPOHHLBRDOA-CYFREDJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 489.63, ALogP 4.24, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): O=C(NC1CCN(C(=O)c2cccnc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: MDTRXHNMVNACLA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 382.51, ALogP 2.95, HBA 3, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccncc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WQEIIYIUPCOEEV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 382.51, ALogP 2.95, HBA 3, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): Cc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: WFIIIBVCKSRDRH-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.36, ALogP 4.24, HBA 3, HBD 1, PSA 66.02, QED 0.79
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3Cl)cc2)c(C(=O)O)n1C
InChIKey: PLYAKPPEYCWTLQ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.83, ALogP 5.14, HBA 3, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: JVKBLHAUEXSZHN-NRFANRHFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.6, ALogP 4, HBA 6, HBD 0, PSA 93.22, QED 0.36
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: DITGRIWHUBIIMM-UWJYYQICSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 500.56, ALogP 3.88, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): CC[C@H](C)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: VMYLLXVEHWMIJC-TVCSDAKWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer step
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2361.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: XTATVCOFLWNNKU-IHBLMEQGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer step
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 2272.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RYNLEFIVXOFFHT-DCSKFTBLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer step
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2757.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: VKRZGTIWVBLAGS-OXDMTKIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer step
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2135.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: LYZJISOAUOSUHZ-WMTNGVDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer step
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 2457.95
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NUINOBWBMANBMS-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 405.54, ALogP 2.75, HBA 3, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccccc2C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YRUOBBDFEGEUAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.56, ALogP 3.51, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O)cc(C(=O)O)c1
InChIKey: AZKMWSZOGOJTPW-ZYMOGRSISA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.5, ALogP 0.72, HBA 6, HBD 6, PSA 158.82, QED 0.3
Compound (SMILES): O=C(NCC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XGXVIKAOHWOFHU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.56, ALogP 3.51, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.58, ALogP 5.24, HBA 2, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CQIDMTXTVVPATC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 439.56, ALogP 3.51, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: CQPDXZDDEDTFIO-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.51, ALogP 2.36, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WXEDXHQFMNILKZ-CTGIVLKDSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1071.25
Compound (SMILES): CN(C)c1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: JDXONFGBSUBGTN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 256.23, ALogP 3.03, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): CCN(CC)c1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: GYBBTRBXNXRHPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 284.28, ALogP 3.81, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: ULBPQWIGZUGPHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.22, ALogP 4.48, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O=C(O)CCC(=O)Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: SXYHOLGRVIFIIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.68, ALogP 0.38, HBA 6, HBD 4, PSA 141.49, QED 0.6
Compound (SMILES): COC(=O)CCCCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SZGAPLIRORJXMB-KLKQPUDMSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Trypanosoma brucei brucei recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.75, ALogP 6.46, HBA 5, HBD 1, PSA 64.63, QED 0.21
Compound (SMILES): O=C(Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl)c1ccccc1
InChIKey: XEMZUVPZULSARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 331.72, ALogP 1.83, HBA 5, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): COC(=O)CCCCCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QJUAXODEEXVVSK-WFZFLSAASA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Trypanosoma brucei brucei recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.78, ALogP 6.85, HBA 5, HBD 1, PSA 64.63, QED 0.19
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2cc3c(=O)n(O)c(=O)[nH]c3cc2Cl)cc1
InChIKey: NXQOIIKCWXOUFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 375.72, ALogP 1.53, HBA 6, HBD 4, PSA 141.49, QED 0.51
Compound (SMILES): COC[C@@H]1CCCN1Cc1c[nH]c2c(O)nc(N)nc12
InChIKey: QIVCGUQPWKLPPR-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 306.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 277.33, ALogP 0.86, HBA 6, HBD 3, PSA 100.29, QED 0.77
Compound (SMILES): COC(=O)CCCCCCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NPBLYVPUBWUSAO-BHEGSCIQSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Trypanosoma brucei brucei recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.81, ALogP 7.24, HBA 5, HBD 1, PSA 64.63, QED 0.16
Compound (SMILES): Nc1nc(O)c2[nH]cc(CN3C[C@H](O)C[C@H]3CO)c2n1
InChIKey: NKECDLKEUIBPDM-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP activity
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 279.3, ALogP -0.83, HBA 7, HBD 5, PSA 131.52, QED 0.5
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3cccc3)cc2c(=O)n1O
InChIKey: IDIQCESGKHXQHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 277.67, ALogP 1.37, HBA 5, HBD 2, PSA 80.02, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1)Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: WZMUHTXYCCBFAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 360.76, ALogP 1.9, HBA 5, HBD 4, PSA 116.22, QED 0.53
Compound (SMILES): CCCCN(CCCC)c1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: GYHXZEJJZDZUEW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 340.39, ALogP 5.37, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): CCN(c1ccc2nc(O)cc(C(F)(F)F)c2c1)C(C)C
InChIKey: BIXFHGSYKKTHJN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 298.31, ALogP 4.19, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc(N(CC3CC3)CC3CC3)ccc2n1
InChIKey: UKEIQRSJMOAAPW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 336.36, ALogP 4.59, HBA 3, HBD 1, PSA 36.36, QED 0.87
Compound (SMILES): O=C1C=CCN1c1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: RQKZZAXUTGSENZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 293.67, ALogP 0.48, HBA 5, HBD 2, PSA 95.4, QED 0.75
Compound (SMILES): COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RAACUKXVGINMTN-UTFRSPECSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Trypanosoma brucei brucei recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.7, ALogP 5.68, HBA 5, HBD 1, PSA 64.63, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-KUBHLMPHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constant for enzyme-inhibitor complex formation
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): Nc1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: LMXZMEMPGRLDIG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.17, ALogP 2.54, HBA 3, HBD 2, PSA 59.14, QED 0.68
Compound (SMILES): CCCNc1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: YGYHGNGCPLCHQH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 270.25, ALogP 3.78, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): CCN(CC(F)(F)F)c1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: BMTWPTWVPQCHNC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 338.25, ALogP 4.35, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: XDPKQGKEOCYMQC-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 2.37, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC(C)Nc1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: JJEZTPUKKJWQRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 270.25, ALogP 3.78, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc(N(CC3CC3)CC(F)(F)F)ccc2n1
InChIKey: ZJMWICPIMHPHHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.29, ALogP 4.74, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: JUDLYNLYWMFTBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 375.72, ALogP 1.53, HBA 6, HBD 4, PSA 141.49, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: BVUSHGJZBZMDML-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.38, ALogP 2.81, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: VIYKYWUXWQBAPZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.41, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccc(Cl)c3cccc1c23
InChIKey: MHEAOWBYSPTNSU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.72, ALogP 6.67, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CC[C@H](NCC1Cc2cccc(c2)OCCNC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIKey: YORBZAOAAOMNJG-NASUQTAISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 587.74, ALogP 1.69, HBA 7, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c1ccc1ccccc21
InChIKey: QXMVPKDATXGFFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.39, ALogP 4.71, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): NC(=O)[C@H]1NCC[C@@H]1NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: FWOUYNLRUZPIGM-WQYNNSOESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): O=C1OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2cccc3cccc1c23
InChIKey: WXPVCIIURUJQKM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 506.17, ALogP 7.33, HBA 4, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3ccccc3c21
InChIKey: NNJOOWYJGILHCE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.39, ALogP 4.71, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23
InChIKey: JBQLTVLEUUGFSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.28, ALogP 5.48, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1
InChIKey: XIESSJVMWNJCGZ-VKJFTORMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ERbeta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): O=C1OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2c1ccc1ccccc21
InChIKey: AQPFSNJHTLOSID-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 620.18, ALogP 5.92, HBA 4, HBD 2, PSA 66.76, QED 0.22
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)cc1
InChIKey: XIESSJVMWNJCGZ-HDMKZQKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Cc1c(/C=C/C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UMOLSRBHNLXWGD-NTUHNPAUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from CB1 receptor in CD1 mouse brain membrane without cerebellum by liquid scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 445.82, ALogP 8.4, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23
InChIKey: HAECZDPLSOAVNF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 526.18, ALogP 6.24, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: SAHWVBVPIZFVLV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 362.47, ALogP 4.47, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2c1ccc1ccccc21
InChIKey: XNHOEVIBLJHYQS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 526.18, ALogP 6.24, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2cccc3cccc1c23
InChIKey: RJTQNRRVLFIIEV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 683.97, ALogP 7.76, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c1ccc1ccccc21
InChIKey: KXYNIHYORNUIPQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 683.97, ALogP 7.76, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CCCC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIKey: JRTACURQOKVHSE-CDZUIXILSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 612.88, ALogP 5, HBA 5, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccc(Cl)c3cccc1c23
InChIKey: CCPFSKKLNOUCRR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 560.62, ALogP 6.89, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): Cc1c(/C=N/N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZNIVJKLPBYZMQE-VULFUBBASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]WIN-55212-2 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.8, ALogP 6.63, HBA 4, HBD 0, PSA 33.42, QED 0.42
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: YUFADRZDHJKVOT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.26, ALogP 4.11, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-PSNOLWQVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccc3ccccc3c21
InChIKey: AXESJKFUKLHVMJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): Cc1c(/C=C/N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SPWPIJMSCDUAAC-SDNWHVSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]WIN-55212-2 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 446.81, ALogP 7.26, HBA 3, HBD 0, PSA 21.06, QED 0.42
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: FISAEQLGNNVXOB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 331.37, ALogP 2.71, HBA 4, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1
InChIKey: MPXHCLGCMXMRSI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC[C@H](NCC1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIKey: ABGNOCQONIAVFH-RXBHZZDJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 556.77, ALogP 3.44, HBA 5, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc(Cl)c3cccc1c23
InChIKey: UHARVYHWAUZCLS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.81, ALogP 5.64, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-CBQOVEMMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Presto-Tango -Arrestin Recruitment Assay: Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FIG. 5B). These receptors are responsible for many downstream effects of marijuana derivatives as well as other endocannabinoids that have been previously reported in literature and this study explores if our compounds bind to these receptors. HTLA were received from the Roth Lab and CNR1 and CNR2 plasmids were purchased from Addgene. HTLA cells were maintained in DMEM with 10% FBS containing 2 μg/mL of puromycin and 100 μg/mL of hygromycin B at 37° C. in a 5% CO2 humidified air atmosphere and grown to 80-90% confluency. Cells were then seeded at 20,000 cells per 100 uL into poly-L-lysine coated 96-well plate. After 18-24 hrs, cells were transfected with CNR2 (0.1 ug/well) using Calfectin as the transfection reagent. Transfection media was replaced after 12-18 hours with serum-media and proceeded for 36 hours. On the day of the assay, serum-media was replaced with serum-free media for 4 hours, then the compounds were added in a log dose manner in DMSO to a final well volume of 200 uL and incubated overnight. The next day, media was removed and 20 μL of Bright-Glo solution was added to the cells and incubated for 20 min at room temperature in the dark and measured for luminescence. Relative luminescence units (RLU) values were normalized to % receptor response, plotted as a function of compound concentration and analyzed using DoseResp in OriginPro.
Measurement: EC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc3ccccc3c21
InChIKey: MZAQKJGJNGPFRE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.37, ALogP 4.99, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CN1C[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C[C@H]1C(N)=O.O=C(O)C(F)(F)F
InChIKey: DSYVARWZTHWRMI-KEMIKLHMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 344.38, ALogP -3.14, HBA 7, HBD 5, PSA 195, QED 0.1
Compound (SMILES): O=C1OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2cccc3cccc1c23
InChIKey: MWSBUJZTUYGHOM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 620.18, ALogP 5.92, HBA 4, HBD 2, PSA 66.76, QED 0.22
Compound (SMILES): NCc1c(O)ccc2ccccc12
InChIKey: KAGRCSIJBVBXLY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 106.97 nM (pChEMBL 6.96999979019165)
Descriptors: MW 173.22, ALogP 2, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCc2ccccc21
InChIKey: YBEKUMOEUOGCNB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.41, ALogP 2.76, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: MTQYGULAIODFPT-DSMRVHDJSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.47, ALogP -1.57, HBA 7, HBD 5, PSA 195, QED 0.1
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCCC3)cn(Cc3ccccc3F)c2n1
InChIKey: NWAOGKOQDOUHAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 407.49, ALogP 4.34, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): Cc1ccc2c(n1)N(Cc1ccccc1F)CC(C(=O)NC1CCCCC1)C2O
InChIKey: FXSJUTZQWVZGTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 2, PSA 65.46, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Cc2ccccc2)c(O)c(O)c1O
InChIKey: CGSIJNKVBVZVLU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl2 by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.52, ALogP 4.48, HBA 6, HBD 4, PSA 123.93, QED 0.3
Compound (SMILES): Cc1ccc2c(n1)N(CCN1CCOCC1)CC(C(=O)NC1CCC(C)CC1)C2O
InChIKey: AKIHZSZXRINSHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.57, ALogP 1.89, HBA 6, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2nc(Cl)ccc2c1=O
InChIKey: GXUDVWWCSLVPHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 395.89, ALogP 4.16, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: YYMZSGIXLQPFAC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using octenoyl-CoA as substrate assessed as decrease in NADH consumption measured for 10 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.49, ALogP 4.7, HBA 2, HBD 1, PSA 39.34, QED 0.54
Compound (SMILES): CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O
InChIKey: PQAPVTKIEGUPRN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-labeled Bid BH3 peptide binding to human recombinant MCL1 by fluorescence polarization assay relative to control
Measurement: Ki < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 573.71, ALogP 6.9, HBA 6, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): Cc1ccc2c(n1)N(Cc1ccccc1)CC(C(=O)NC1CCCCC1)C2O
InChIKey: WVCDDLORMKFNDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 2, PSA 65.46, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccc(F)cc2)c2nc(Cl)ccc2c1=O
InChIKey: DQKYSIYORZUPAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 413.88, ALogP 4.3, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccccc2F)c2nc(Cl)ccc2c1=O
InChIKey: WMRZEKIDVZYCKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 413.88, ALogP 4.3, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCC(C)CC3)cn(Cc3ccc(F)cc3)c2n1
InChIKey: CGYMBFMWBIJXCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 407.49, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): CC1CCC(NC(=O)c2cn(CCN3CCOCC3)c3nc(Cl)ccc3c2=O)CC1
InChIKey: PAFOFDRTWYLLEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.95, ALogP 2.69, HBA 6, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): COc1c(Cc2ccccc2C(C)C)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(OC)c1OC
InChIKey: PYRLGOIPDCITMO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of growth of human PC3 cell overexpressing Bcl2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 615.79, ALogP 7.81, HBA 6, HBD 1, PSA 90.93, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: LBBXBBBHAYODPZ-GVIMSCNFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FAM-Bak from human Bcl-xL by FP assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 2437.73
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCN3CCN(c4ccccc4)CC3)c2n1
InChIKey: QLAITGAXZUUTPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.62, ALogP 3.59, HBA 6, HBD 1, PSA 70.47, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(C)=O)cc(I)c1O
InChIKey: XXOLGHXMDJLGDO-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMSB from beta amyloid protein 40
Measurement: Ki = 19.97 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.11, ALogP 2.61, HBA 3, HBD 1, PSA 46.53, QED 0.69