lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(C)=O)cc3)C[C@@]21C
InChIKey: ZDCMJDVSSLHLLQ-GCNJZUOMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.59, ALogP 4.93, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AFESNDPGXPZTOQ-MESGNEMJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AILVBOHFGXNHCC-TZPCGENMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H](Des-Arg10)-Kallidin from bradykinin B1 receptor in human IMR90 cells after 60 mins
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1032.21
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: HYJYRDCPGUEYND-XMMPIXPASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Inhibition of rat bradykinin B1 receptor
Measurement: IC50 = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 586.5, ALogP 3.61, HBA 6, HBD 3, PSA 119.97, QED 0.37
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: XYVOFUHXLRVWII-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity of the [35S]- radiolabeled compound to rhesus monkey Bradykinin receptor B1
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 567.67, ALogP 3.45, HBA 6, HBD 3, PSA 119.97, QED 0.3
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OJLKUGHWQOZDMH-ZJZGAYNASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.62, ALogP 1.21, HBA 6, HBD 5, PSA 162.06, QED 0.3
Compound (SMILES): N/C(=N/O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1
InChIKey: UTRNOVASSGSOCT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 342.14, ALogP 3.79, HBA 5, HBD 2, PSA 110.98, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: ICMNXRDZVAGHPS-KOVGRZQNSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 893.22, ALogP 7.99, HBA 8, HBD 5, PSA 156.63, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SSWOCFCYROEANS-UPGCFDGXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 943.3, ALogP 7.79, HBA 9, HBD 5, PSA 173.7, QED 0.1
Compound (SMILES): O=c1cc(C23CC4CC(CC(C4)C2)C3)oc2ccc(CO)cc12
InChIKey: JACCBKMEQHRQTB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 310.39, ALogP 3.75, HBA 3, HBD 1, PSA 50.44, QED 0.92
Compound (SMILES): N/C(=N/O)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: GQLWJSLITHXMLU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 298.13, ALogP 3.28, HBA 4, HBD 2, PSA 80.73, QED 0.39
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C
InChIKey: FVTCRASFADXXNN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC[C@H]4[C@H](O)CC[C@@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: QIWQUMBYZAMEPN-NFCXHWEESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 850.19, ALogP 8.86, HBA 7, HBD 5, PSA 138.53, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]6[C@H]45)cc3)C[C@@]21C
InChIKey: IMTGEDOKMRCXLE-DYIFYJHRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]6[C@H]45)cc3)C[C@@]21C
InChIKey: YJQZIBMOUFVTHS-MESGNEMJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: PGBHMTALBVVCIT-VCIWKGPPSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) by isothermal titration calorimetry analysis
Measurement: Kd = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 614.65, ALogP -8.9, HBA 19, HBD 13, PSA 353.11, QED 0.11
Compound (SMILES): O=Cc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: FEOAVQLLDWFGLN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.38, ALogP 4.07, HBA 3, HBD 0, PSA 47.28, QED 0.79
Compound (SMILES): COC(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: HYOJJXADACTQIE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.4, ALogP 4.05, HBA 4, HBD 0, PSA 56.51, QED 0.78
Compound (SMILES): Nc1nc(N2CCN(Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: KPTVFLZETSRCFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.42, ALogP 1.68, HBA 9, HBD 1, PSA 101.61, QED 0.57
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)cc1)[C@]2(F)C(=O)O
InChIKey: JMJOEJHKSMMCAT-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Binding affinity towards metabotropic glutamate receptor 3 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 343.74, ALogP 1.45, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): O=C(CO)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: KXXPMHOHUVPBCA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 338.4, ALogP 3.44, HBA 4, HBD 1, PSA 67.51, QED 0.87
Compound (SMILES): O=C(O)Cc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: YMIYXLNOLHRFSQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.4, ALogP 3.89, HBA 3, HBD 1, PSA 67.51, QED 0.92
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)Cc1ccccc1C2
InChIKey: PQZZGTZTKGECDT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 295.38, ALogP 3.06, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): O=C(O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: WLYNHDJDYSRMLO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 324.38, ALogP 3.96, HBA 3, HBD 1, PSA 67.51, QED 0.91
Compound (SMILES): NC(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: SMUKGZNYMNKKJN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 323.39, ALogP 3.36, HBA 3, HBD 1, PSA 73.3, QED 0.92
Compound (SMILES): O=C(O)C(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: PRIGHHNDCZSRTA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 352.39, ALogP 3.53, HBA 4, HBD 1, PSA 84.58, QED 0.67
Compound (SMILES): N#Cc1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: AYLZLUIAGWILQY-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.45, ALogP 4.6, HBA 3, HBD 0, PSA 40.86, QED 0.77
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)c(-c2ccc3ncccc3n2)s1
InChIKey: JVXFJMXCRSAZFH-UHFFFAOYSA-N
Target: Cgd5_820 protein (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: F0X4H1
Assay: Inhibition of Cryptosporidium parvum calcium/calmodulin dependent protein kinase with a kinase domain and 4 calmodulin like EF hands
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1
InChIKey: WIIIHAKKVLVGJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 346.35, ALogP 2.7, HBA 8, HBD 1, PSA 86.46, QED 0.61
Compound (SMILES): Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F
InChIKey: BLZGDFUGFILBJG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: AMIPACMJPDEFPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 395.48, ALogP 4.18, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: XBNXSLUDGIRCOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 402.5, ALogP 3.91, HBA 5, HBD 1, PSA 64.52, QED 0.63
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Affinity Biochemical interaction (Binding assays (Luceome Biotechniology)) EUB0000724a CLK1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1
InChIKey: IXSZNCPQZGGHKB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.34, ALogP 3.84, HBA 8, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: DNLDFDFYEYJYCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(F)c(F)c1)[C@]2(F)C(=O)O
InChIKey: MRMHYXQUHGBUJY-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Concentration required to inhibit metabotropic glutamate receptor 2 activity of rat expressed in CHO cells
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): COc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1OC
InChIKey: AGAYQQLAAVQQLA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)[C@H](O)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: RQMATUGEOACXDC-MSNQUTSYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Binding affinity towards metabotropic glutamate receptor 3 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 219.17, ALogP -1.43, HBA 4, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UODXTGBFBIFREQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 330.4, ALogP 4.05, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: NOBVVTLEQRHRBY-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1K9
Assay: Inhibitory concentration against rat TACE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: OGIBYDWBTRKAOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CCCC(CCC)C(=O)NO
InChIKey: ROJGIRXXBBBMPL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 159.23, ALogP 1.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: GRAFEEBFOIOLGS-AREMUKBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 554.16, ALogP 3.46, HBA 6, HBD 3, PSA 90.7, QED 0.3
Compound (SMILES): CC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: RVPDXKXWYPPTAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 254.31, ALogP -0.06, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1ccc(Cl)cc1)C2
InChIKey: BJLRENUWWOPZIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 350.83, ALogP 1.88, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: PMSTUSHNMMAWCI-UHFFFAOYSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity against beta-Glucosidase from Caldocellum saccharolyticum
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CC(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: RUUYVLNZHGCPRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 254.31, ALogP 0.46, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: CNCWFVJLRHKDJX-UHFFFAOYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity against beta-Glucosidase from sweet almond
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): Cn1c(-c2cccs2)nc(C(=O)O)c(O)c1=O
InChIKey: CWHZCSASLVDDDM-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.25, ALogP 0.91, HBA 6, HBD 2, PSA 92.42, QED 0.83
Compound (SMILES): CCCN1CC(O)C(O)C(O)C1CO
InChIKey: DUKKBXHYYSHSAI-UHFFFAOYSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity against beta-Glucosidase from Caldocellum saccharolyticum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 205.25, ALogP -1.84, HBA 5, HBD 4, PSA 84.16, QED 0.43
Compound (SMILES): CCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: VGSQNAQYXKTCLP-UHFFFAOYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity against beta-Glucosidase from sweet almond
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2
InChIKey: XVQJTFMKKZBBSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 197.26, ALogP 0.82, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(NC(C)=O)c3)CC2)C(=O)N1
InChIKey: FWMHZWMPUWAUPL-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 613.66, ALogP 4.04, HBA 7, HBD 3, PSA 129.31, QED 0.27
Compound (SMILES): CCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: IIHXPVAHXKBRBL-UHFFFAOYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity against beta-Glucosidase from sweet almond
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CN1CCC(C2CNc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: ZOXWMXLYVITJIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.44, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): NC1Cc2ccc(S(=O)(=O)O)cc2C1
InChIKey: NVRZETXANFNFEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 213.26, ALogP 0.36, HBA 3, HBD 2, PSA 80.39, QED 0.66
Compound (SMILES): CCCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: FTSCEGKYKXESFF-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using disaccharide
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)cc(F)c1F)C2
InChIKey: SPFRHZQUYVRDKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 388.34, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C2
InChIKey: DTWDCDSAKWSSGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 406.33, ALogP 1.93, HBA 3, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: IKALVLPAIVXDBO-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.58, ALogP 3.66, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12
InChIKey: ZHTQCPCDXKMMLU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): O=[As](O)(O)c1ccccc1
InChIKey: LVKZSFMYNWRPJX-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of Astrosclera willeyana recombinant GST-tagged astrosclerin 3 expressed in Escherichia coli BL21-DE3-RIPL cells preincubated for 15 mins measured for 10 to 100 secs by stopped flow CO2 hydration assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 202.04
Compound (SMILES): COc1cccc2c(=O)c3ccccc3oc12
InChIKey: SYEHHMRXODULBY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): COc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: HGWDKWJYTURSFE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2CO)c1
InChIKey: DQSRCEFDWMQCCV-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity for T-cell Protein tyrosine phosphatase (TCPTP)
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.39, ALogP 3.12, HBA 8, HBD 3, PSA 139.32, QED 0.46
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: NVQDXWHJCOYHFG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity for human recombinant dopamine receptor D5
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.51, ALogP 4.48, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2
InChIKey: LQESNGDPCQOCKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.58, ALogP 3.59, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2N)c1
InChIKey: YTVRHCPRVOWGNG-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.38, ALogP 3.21, HBA 8, HBD 3, PSA 145.11, QED 0.5
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=C1C2CCN(CC2)C1(CO)CO
InChIKey: RFBVBRVVOPAAFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 185.22, ALogP -1, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
InChIKey: JJUNZBRHHGLJQW-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 244.2, ALogP 2.06, HBA 5, HBD 3, PSA 90.9, QED 0.53
Compound (SMILES): c1ccc(Cc2ccccc2OCCCN2CCCC2)cc1
InChIKey: SECXHJRGBAZUCO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity for human recombinant dopamine receptor D5
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: BSNBARNQHMJQEX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SSGCBXCKJQWPJL-NIQZGXKPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.4, ALogP 0.18, HBA 14, HBD 5, PSA 195.17, QED 0.2
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N\C2CCNC2)NC2CCCCC2)cc1
InChIKey: PDXOBKQWULUDRV-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of human Melanocortin 5 receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 502.49, ALogP 5.02, HBA 3, HBD 4, PSA 77.55, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: XGNBIYXILDDDQR-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.7
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OURJBCKOCLXZST-NIQZGXKPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]NECA binding to human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 516.95, ALogP 0.08, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): CC(C)(N)C/N=C(\Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: VOAHDPCQCTZCKL-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of human Melanocortin 5 receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.51, ALogP 5.39, HBA 3, HBD 4, PSA 91.54, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: MXDHYBKFGPNDFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.38, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O
InChIKey: JHPFUTHPFNABKY-YTFOTSKYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.52, ALogP -0.52, HBA 5, HBD 4, PSA 147.62, QED 0.41
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BFHVQDBLFZYJPG-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to human dopamine D2A receptor expressed in Ltk cells
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.43, ALogP 3.79, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Potency against cAMP formation in CHO cells expressing recombinant human A2A receptor
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2c(OC)cccc2OC)C1
InChIKey: UZMHRPBLJWVAII-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.53, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O
InChIKey: FONCZICQWCUXEB-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 559.53, ALogP 8.79, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: LKFLMXAGXFBGSV-VQTJNVASSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of human Melanocortin 5 receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): CN(C)CCOc1ccccc1Cc1ccccc1
InChIKey: IZRPKIZLIFYYKR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity for human recombinant dopamine receptor D5
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 255.36, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCCC2)cc1
InChIKey: QKRCVHKKBOUVNT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki = 4476 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCOCC2)cc1
InChIKey: DQESEABEPUDVEZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity for human recombinant dopamine receptor D5
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.4, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc([N+](=O)[O-])cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: VNNIWUZWLZWHIP-OIODXMIOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]NECA binding to human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.5, ALogP -0.67, HBA 16, HBD 5, PSA 238.31, QED 0.13
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: QETRGFJTEVVJTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.33, ALogP 4.94, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIKey: MQUDAGONIFHBJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(O)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OPVCMEPGQFSRQW-OIODXMIOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.5, ALogP -0.87, HBA 15, HBD 6, PSA 215.4, QED 0.17
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin-D1 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCC2)cc1
InChIKey: MNZXCYDDVWTITD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity for human recombinant dopamine receptor D5
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 281.4, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OCCN(C)CCc1ccccc1C2
InChIKey: QIMZPHYIPMOZHG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity for human recombinant dopamine receptor D5
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 297.4, ALogP 3.15, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CN1CCOc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: XVDINFILZLZVNV-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity for human recombinant dopamine receptor D5
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 283.37, ALogP 2.85, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: GCNSUXMONRYRHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human Cyclin-dependent kinase 4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 469.5, ALogP 3.22, HBA 7, HBD 1, PSA 97.94, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IDGHDXRMAPTNIO-OGPXJPENSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 512.53, ALogP -0.57, HBA 15, HBD 5, PSA 204.4, QED 0.19
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 543.87, ALogP 6.47, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): CNC1CCN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)C1
InChIKey: VMEVITMYQPTNSR-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of human Melanocortin 5 receptor
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.35
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCS(=O)(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: JDCXFBDZIJWEFO-PLCYUVIZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 927.3, ALogP 8.51, HBA 8, HBD 4, PSA 155.68, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AOIBSIQVRJDUOX-RPBDTDFQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45C)C(=O)O)cc3)C[C@@]21C
InChIKey: RFZAHUIHPLZLLA-LXGVTRKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 921.23, ALogP 7.64, HBA 8, HBD 6, PSA 184.7, QED 0.12
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: DLXBCJBMEVKPIX-DYIFYJHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZXLLCXLNSMTQMA-YPOOPGCJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 595.7, ALogP 0.71, HBA 7, HBD 6, PSA 191.16, QED 0.2