lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: APUJKYQKFDVLIU-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SXJFWYOKAIEGEZ-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ICIOZGCFQLUXKY-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 734.34, ALogP 7.58, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): COc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIKey: RRZDLEADQGXQKI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell line
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.51, ALogP 4.73, HBA 6, HBD 2, PSA 93.37, QED 0.51
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: RSGYTDGOUIXVMA-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 767.9, ALogP 7.94, HBA 9, HBD 2, PSA 124.89, QED 0.07
Compound (SMILES): CC(C)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
InChIKey: REXYMDQLBZWOMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.4, ALogP 5.42, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1
InChIKey: AVHVXKAONMHRSS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell line
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 498.48, ALogP 3.62, HBA 6, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 96-well plate membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1069.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KEBRFHAVFOSSOX-CDKUOFBKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1040.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KEBRFHAVFOSSOX-WSFLLCRESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1040.24
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: ZKYCVZNKBXGNEK-ZTYVOHGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1094.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: RJWLIPGRNZUUNS-OAKHNGAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1066.32
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: CADGMGWLZUBCQD-ZTYVOHGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1052.29
Compound (SMILES): NCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: DPVYQFBOSXXNLG-CXWHUAPYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1038.26
Compound (SMILES): NC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: XABCPBOFMBSCDK-PEAOEFARSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1024.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: CYOLRNSRVHAZDY-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1054.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: QGZMLGLFLYCDQT-PEAOEFARSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1026.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FVVIZMMVAAKOOP-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1012.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VIYXBPSZIAMFAA-POFDKVPJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 998.2, ALogP -2.27, HBA 14, HBD 11, PSA 356.44, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZAOGZAMKKBQERK-NXBWRCJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 984.17, ALogP -2.66, HBA 14, HBD 11, PSA 356.44, QED 0.08
Compound (SMILES): NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HBVZQPKQFUSYKR-POFDKVPJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1055.25
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: MYTIGVSAVZNLKG-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1027.24
Compound (SMILES): NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NLYHQDXERCUYHP-POFDKVPJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1013.21
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NZPQDNABVFGPNI-POFDKVPJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1097.3
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KYQCNVIVUUQTRA-QJCLFNHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1069.28
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FEMJEHRQGCUGEY-POFDKVPJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1055.25
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JTUSVVYBCYZYRH-NXBWRCJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]AVP from rat OT receptor expressed in CHO cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1041.23
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc2ccccc2c1
InChIKey: NORQFMPKBRSFFC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.97, ALogP 4.83, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: GKYCMCAEMPRKBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 448.01, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: GTVPXEVAFBWKHY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 555.52, ALogP 4.13, HBA 7, HBD 1, PSA 75.52, QED 0.36
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIKey: OCLIVVKGXAOVNC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 569.55, ALogP 4.38, HBA 7, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: IQPWKAIEQBOLPJ-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells assessed as effect on DAK-mediated calcium mobilization
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 583.75, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: AARWRAFDYZSYPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.46, ALogP 4.27, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): CCCc1c(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIKey: FLQHAMHLQRATPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 583.58, ALogP 4.77, HBA 7, HBD 1, PSA 75.52, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIKey: IITURQZUYHBHDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.6, ALogP 2.98, HBA 7, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIKey: CYIRPXRIGGCJMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 476.63, ALogP 3.37, HBA 7, HBD 1, PSA 75.52, QED 0.43
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
InChIKey: HEKOGNYDDZRAAJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.52, ALogP 4.92, HBA 6, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1
InChIKey: UTJCXDMLSWYEJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 490.65, ALogP 3.62, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIKey: FYWWZJPZGSOQHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.62, ALogP 2.98, HBA 8, HBD 1, PSA 84.75, QED 0.41
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1
InChIKey: MWLMSEXRHBMQDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 545.52, ALogP 4.67, HBA 7, HBD 1, PSA 75.52, QED 0.35
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIKey: NLDBOKLMUAUKIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 506.65, ALogP 3.37, HBA 8, HBD 1, PSA 84.75, QED 0.38
Compound (SMILES): CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1
InChIKey: VNQMWRQYPRIJGM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.68, ALogP 3.63, HBA 8, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIKey: YFSQZKVPESKTJY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 541.49, ALogP 3.74, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cccc([18F])n3)cc2)CC1
InChIKey: VUBGTPVVYQBGQN-GLOFJIOZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: FWSGJSPLQMXYQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc([18F])nc3)cc2)CC1
InChIKey: XWRCSVSWZWMHPY-GLOFJIOZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1
InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 348.42, ALogP 4.37, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cortex 5HT2A receptor
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccccc2)c1
InChIKey: UBZWXZBTCLQFRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.49, ALogP 5.31, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2cccs2)c1
InChIKey: ZFRCVULPGRUJCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 367.51, ALogP 5.37, HBA 4, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccsc2)c1
InChIKey: DRSYLBZPVRFSTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.51, ALogP 5.37, HBA 4, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccco2)c1
InChIKey: XBTWMNHXNQEYOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 4.9, HBA 4, HBD 1, PSA 43.63, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCCCC2)c1
InChIKey: PSXLMQIRHAQLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 379.54, ALogP 5.99, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCCC2)c1
InChIKey: DNILKHNIQCTYMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 365.52, ALogP 5.6, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCC2)c1
InChIKey: VSFLBLRRRAGBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.49, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2CCCC2)c1
InChIKey: ACEXCRCRDMOWEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 353.51, ALogP 5.3, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2CC2)c1
InChIKey: HAZWYJQEUAUPHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)c1ccc2cccnc2c1O
InChIKey: JYIAZVFJRYLCBH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
InChIKey: OOIJMSVOEKAGEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1
InChIKey: BKWXCVZIALOBBS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2cccnc2)CC1
InChIKey: FMAJVYNCYIOPMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2cnccn2)CC1
InChIKey: KDHKDFONLOHKCA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ncccn2)CC1
InChIKey: RBKBGIONDAWNLO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nccs2)CC1
InChIKey: WOIDDZSLDVWACJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 3.6, HBA 5, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1
InChIKey: JRLRJUXCVXQXRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.43, ALogP 3, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1
InChIKey: YCMQHZLCRNKFNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(C(C)=O)c1
InChIKey: KHIUUVSTTUGPRZ-CUNXSJBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 497.61, ALogP 4.45, HBA 5, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(C(C)=O)c1
InChIKey: ZSHFBVRJUAGORQ-FIPFOOKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.64, ALogP 4.84, HBA 5, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CCC(N3CC(COc4ccc(C#N)cn4)C(C)(C)C3=O)CC[C@@H]21
InChIKey: WQKGQPVBVCVYEK-IZHWVNFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.53, ALogP 3.18, HBA 6, HBD 0, PSA 92.52, QED 0.65
Compound (SMILES): CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: FTVCCHUPUJEUIW-FIPFOOKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.62, ALogP 5.04, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(N)=O)cc(C(C)=O)c1
InChIKey: BRTWZDQCGNRNRK-LVXARBLLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 5007 nM (pChEMBL 5.300000190734863)
Descriptors: MW 510.61, ALogP 3.94, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-VRYLTXLISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(C(C)=O)c1
InChIKey: VCYYAUWOLSKMPO-CUNXSJBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 499.6, ALogP 5.43, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): C#CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: MOOPIJCZPWGNKW-FIPFOOKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.61, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-ZIOKKRPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(F)F)cc(C(C)=O)c1
InChIKey: VMQXOMTZSIHVEX-LVXARBLLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 517.59, ALogP 5.72, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): CC1(C)C(=O)N(C23CCC(C(N)=O)(CC2)CC3)CC1COc1ccc(C#N)cn1
InChIKey: RIECCHAKVDPPHN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 396.49, ALogP 2.39, HBA 5, HBD 1, PSA 109.31, QED 0.82
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(C)=O)cc(C(C)=O)c1
InChIKey: ZZJGNQRWIXQQDJ-CUNXSJBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 495.6, ALogP 5, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2cncn2)cc1
InChIKey: NQCWDFHXAMUWTF-HCGXBOKKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.58, ALogP 2.81, HBA 6, HBD 1, PSA 103.34, QED 0.71
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2ccnc2)cc1
InChIKey: AVSHDHHSWZFVQY-JTBBFVBSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.59, ALogP 3.42, HBA 5, HBD 1, PSA 90.45, QED 0.71
Compound (SMILES): CCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: SOCOFADTVIPCCY-CUNXSJBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 9261 nM (pChEMBL 5.03000020980835)
Descriptors: MW 509.62, ALogP 5.39, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(=N)N)cc(C(C)=O)c1
InChIKey: FVWTYUWMRRCCPG-CPJSRVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 495.6, ALogP 4.35, HBA 4, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](/C(N)=N/O)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: UZCSLSQPVOHMEK-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.53, ALogP 3.91, HBA 5, HBD 2, PSA 101.04, QED 0.29
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(=N)N)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: DIFGDVMRNDYUGR-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.53, ALogP 4.09, HBA 4, HBD 2, PSA 92.3, QED 0.51
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](c2nnn[nH]2)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: JIPIIKUPMSVLEL-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.53, ALogP 3.62, HBA 6, HBD 1, PSA 96.89, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: FFTNCZSASXDDKK-FPOVZHCZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.5, ALogP 4.07, HBA 3, HBD 3, PSA 76.95, QED 0.64
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CC3)c12
InChIKey: FYTAWHRFZVJYPT-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 3.77, HBA 8, HBD 4, PSA 144.49, QED 0.18
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCC3)c12
InChIKey: HJPFFQXHOWOXMX-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.69, ALogP 4.16, HBA 8, HBD 4, PSA 144.49, QED 0.18
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: CVHOPXZORYBSMH-UNMCSNQZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.53, ALogP 4.4, HBA 3, HBD 3, PSA 70.23, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1
InChIKey: WYKUNXLKNJTHND-UGKGYDQZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 411.52, ALogP 4.54, HBA 3, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(C(C)=O)c1
InChIKey: RKHFLVYZXJYWKW-RDPSFJRHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 453.56, ALogP 4.74, HBA 4, HBD 3, PSA 87.3, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C)c1
InChIKey: SLSRYMJCMOWUIE-RDPSFJRHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 425.55, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: BWFZVCAHTKYRFD-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 505.58, ALogP 2.5, HBA 8, HBD 4, PSA 144.49, QED 0.25
Compound (SMILES): CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: SHAKAEUQTANHLB-NVQXNPDNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 4168 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.6, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC2CC2)c1
InChIKey: UCYBGEFJKJSJQI-HOFKKMOUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 3449 nM (pChEMBL 5.460000038146973)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CC1(C)C(=O)N(C2CCCCCC2)CC1COc1ccc(C#N)cn1
InChIKey: IIOIWTHGGFXVPM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 341.45, ALogP 3.54, HBA 4, HBD 0, PSA 66.22, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: AZOHUEDNMOIDOC-NVQXNPDNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 451.59, ALogP 5.44, HBA 3, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)c1
InChIKey: AEEJHYWVYVJIRH-OFVILXPXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 455.57, ALogP 4.25, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: NNOWQHZNUGOGEV-FIPFOOKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 495.64, ALogP 5.87, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: UHVITKONHRHSFJ-FIPFOOKPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 493.62, ALogP 5.64, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(C#N)cn1
InChIKey: OHFPORFQCIWVDI-NFAVILPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.53, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.78
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: JJCRBJIDRBAGOY-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): Cc1ccc(OCc2c(Cl)cccc2Cl)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: LBTRYVIKJMHFJT-HCDPAPFBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: VDVWBLTUVKUGOI-NBVRZTHBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 642.57, ALogP 7.3, HBA 5, HBD 1, PSA 81.7, QED 0.16
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)O)c1
InChIKey: FAXIRNNCCHWLOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: HGXLFRQXTJDGCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 533.72, ALogP 6.25, HBA 5, HBD 1, PSA 72.47, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: PVEDRJQMQCUOOM-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 394.47, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1)NS(=O)(=O)c1cccs1
InChIKey: ORLFWIZCXVABPG-BMRADRMJSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 539.68, ALogP 6.59, HBA 5, HBD 1, PSA 72.47, QED 0.21
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Oc1cc(O)cc(CCc2ccc(O)cc2O)c1
InChIKey: IEOZKGCYMAJAHS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase at 2.4 uM
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 4, PSA 80.92, QED 0.67
Compound (SMILES): CN1CCC[C@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-NKWVEPMBSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: PYQSTIYOJQKQEZ-YUFDWGCQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49