lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)N(C)C)c1ccccc1
InChIKey: HSXPHPZTVBAFKE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.46, ALogP 4.67, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(C(=O)OC)cc1)c1ccccc1
InChIKey: QGRQWRDAMFVQJV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 575.93, ALogP 7.09, HBA 5, HBD 1, PSA 59, QED 0.22
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CCC(=O)O)cc1)c1ccccc1
InChIKey: FJTZZSUSVZOHJU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 589.96, ALogP 7.32, HBA 4, HBD 2, PSA 70, QED 0.23
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: UHWUDNGZHRLVOI-MBSDFSHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.58, ALogP 3.5, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): O=C(NCCN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: GDNNTWIIBVVEBQ-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.55, ALogP 3.11, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](CC2CCCCC2)OC(=O)N[C@@H](C)CN2CC(C)(C)c3cc(F)ccc32)CC1
InChIKey: XIEFYDOZNUXQSB-FNZWTVRRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.69, ALogP 4.07, HBA 5, HBD 1, PSA 82.19, QED 0.57
Compound (SMILES): O=C(NC1CCN(C(=O)C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SZMZZNRRWJYDIB-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 373.42, ALogP 2.81, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Cc2ccccc2)cc1C
InChIKey: DWQLOSQJDHUBFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.6, ALogP 5.1, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(F)c3)cc2)c(C(=O)O)n1C
InChIKey: BSLZSHYFNKRGBD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3F)cc2)c(C(=O)O)n1C
InChIKey: ONOQSBGHIPAOLO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N1CCOCC1)c1ccccc1
InChIKey: CWFLKUZQTTZOMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 490.44, ALogP 4.43, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)OC)c1ccccc1
InChIKey: GXMQHNQBWIJYMO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.39, ALogP 4.91, HBA 4, HBD 1, PSA 49.77, QED 0.5
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 477.58, ALogP 2.47, HBA 6, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(Cl)cc3)cc2)c(C(=O)O)n1C
InChIKey: OQBPVPMUCZTJAB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 552.79, ALogP 5.71, HBA 5, HBD 1, PSA 65.12, QED 0.48
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 603.99, ALogP 7.4, HBA 5, HBD 1, PSA 59, QED 0.18
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: YVNKVURFOBPKHU-DGPALRBDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 17700 nM (pChEMBL 4.75)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
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): Cc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: WFIIIBVCKSRDRH-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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 soluble HIV1 integrase F185K/C280S mutant strand transfer step
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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 soluble HIV1 integrase F185K/C280S mutant strand transfer step
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
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 soluble HIV1 integrase F185K/C280S mutant strand transfer step
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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 soluble HIV1 integrase F185K/C280S mutant strand transfer step
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
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 soluble HIV1 integrase F185K/C280S mutant strand transfer step
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 2457.95
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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 445.5, ALogP 0.72, HBA 6, HBD 6, PSA 158.82, QED 0.3
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase by fluorescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.58, ALogP 5.24, HBA 2, HBD 3, PSA 78.43, QED 0.38
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: Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.68, ALogP 0.38, HBA 6, HBD 4, PSA 141.49, QED 0.6
Compound (SMILES): O=C(Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl)c1ccccc1
InChIKey: XEMZUVPZULSARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.72, ALogP 1.83, HBA 5, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2cc3c(=O)n(O)c(=O)[nH]c3cc2Cl)cc1
InChIKey: NXQOIIKCWXOUFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.72, ALogP 1.53, HBA 6, HBD 4, PSA 141.49, QED 0.51
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3cccc3)cc2c(=O)n1O
InChIKey: IDIQCESGKHXQHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 1283 nM (pChEMBL 5.889999866485596)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.67, ALogP 0.48, HBA 5, HBD 2, PSA 95.4, QED 0.75
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-substrate complex formation
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 > 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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 2022 nM (pChEMBL 5.690000057220459)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
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: Agonist activity at human androgen receptor in CV1 cells measured as stimulation of luciferase reporter gene activity by cotransfection assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.38, ALogP 2.81, HBA 2, HBD 1, PSA 49.41, QED 0.93
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 471.72, ALogP 6.67, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c1ccc1ccccc21
InChIKey: QXMVPKDATXGFFJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of murine macrophage iNOS
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
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), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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 = 2100 nM (pChEMBL 5.679999828338623)
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 683.97, ALogP 7.76, HBA 4, HBD 2, PSA 66.76, QED 0.21
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans 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]SR-141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 = 8160 nM (pChEMBL 5.090000152587891)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
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]SR-141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 446.81, ALogP 7.26, HBA 3, HBD 0, PSA 21.06, QED 0.42
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), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.81, ALogP 5.64, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc3ccccc3c21
InChIKey: MZAQKJGJNGPFRE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of murine macrophage iNOS
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
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: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 173.22, ALogP 2, HBA 2, HBD 2, PSA 46.25, QED 0.69
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of murine macrophage iNOS
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 420.47, ALogP -1.57, HBA 7, HBD 5, PSA 195, QED 0.1
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: Inhibition of growth of human PC3 cell overexpressing Bcl2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.52, ALogP 4.48, HBA 6, HBD 4, PSA 123.93, QED 0.3
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 573.71, ALogP 6.9, HBA 6, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCC(C)CC3)cn(Cc3ccc(F)cc3)c2n1
InChIKey: CGYMBFMWBIJXCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Activity at CB1 receptor assessed as stimulation of [35S]GTP-gamma-S binding in DBA/J2 mouse brain
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.49, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.7
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: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2437.73
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1
InChIKey: YXMOQWJIHWOMKL-PXNSSMCTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 353.47, ALogP 3.83, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCC(C)CC3)cn(Cc3ccccc3F)c2n1
InChIKey: CSWGVXSESQPWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Activity at CB1 receptor assessed as stimulation of [35S]GTP-gamma-S binding in DBA/J2 mouse brain
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.49, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1
InChIKey: JGVQFQVAOSUKHO-YJBOKZPZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 359.5, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.77
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCC3)cn(CCN3CCOCC3)c2n1
InChIKey: BNHUMMLUSHLSRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 1.71, HBA 6, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccccc2)c(O)c(O)c1O
InChIKey: HMVKMSUSFWLQLX-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 287.32, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.65
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C2CCCCC2)nn1
InChIKey: NHQOHQQJEZGZHW-REWPJTCUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 4.76, HBA 5, HBD 1, PSA 83.6, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Cc2ccccc2)c(O)c(O)c1O
InChIKey: QFCGWKILQYTRID-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.36, ALogP 3.65, HBA 4, HBD 4, PSA 89.79, QED 0.55
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: ORQKIPRFYXHIBY-RXVVDRJESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.56, ALogP 4.82, HBA 6, HBD 1, PSA 83.6, QED 0.69
Compound (SMILES): O=C1CC[C@@]2(NCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AXLHFOFZVNWFHI-HBMTYJCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.02, ALogP 4.02, HBA 5, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CN[C@H]1CC[C@H](Oc2ccc(C#N)cn2)CC1
InChIKey: CBFPTXDGNGGMLX-VJANTYMQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 377.45, ALogP 1.75, HBA 6, HBD 1, PSA 102.04, QED 0.78
Compound (SMILES): CCc1c(C)nc2ccccc2c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: YEGLCEJPSSYEQE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.51, ALogP 4.6, HBA 4, HBD 1, PSA 31.4, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LZSMGMMAKBCSRL-WDJVXPEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells
Measurement: Ki = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JBNVIAMDBGQFPU-CBZTZNMZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.08, ALogP 4.63, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): O=C1CC[C@@]2(NC/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SUEUOYXWDYAPQY-STNYYUMZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 491.03, ALogP 4.49, HBA 5, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)C
InChIKey: AYFKPVVQCFNFFY-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.31, ALogP 0.89, HBA 3, HBD 1, PSA 56.13, QED 0.72
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1C(C)C
InChIKey: JLIOUCZCOQHOPO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.53, ALogP 5.16, HBA 4, HBD 1, PSA 31.4, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC/C=C/Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WNTWXBMTVNDDJZ-HFLONSNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 519.09, ALogP 4.88, HBA 5, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): O=C1CC[C@@]2(NCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZHVLHUNBLJWDPM-ZLPBPMGLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 493.05, ALogP 4.41, HBA 5, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DSMNGWOUQMYTJH-MBPVOVBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.43, ALogP 1.83, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UJSYTVDGBUQRBX-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 521.06, ALogP 4.24, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: FLEJLFCEMOMGJU-JMHWRACVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 1.18, HBA 4, HBD 2, PSA 76.36, QED 0.76
Compound (SMILES): O=C(C/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RTHVXJQJBKWTIT-YIEUXPRJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 519.04, ALogP 4.41, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IRQMOHIVUZCEOX-ANUZZMICSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 519.09, ALogP 5.18, HBA 5, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1
InChIKey: WLGYZHSSENEZRE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GVBJTHQLULFNPT-QOHCPDRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 505.06, ALogP 4.79, HBA 5, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HEUWZOULKACFBC-ZBBWKFRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 507.07, ALogP 4.71, HBA 5, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): O=C(CCCc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: CPQPWWQOZGDNGK-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 521.06, ALogP 4.33, HBA 5, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OCYYYXWLRMUURD-GDZAYFCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 521.1, ALogP 5.1, HBA 5, HBD 1, PSA 50.8, QED 0.47