lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4cc(F)ccc34)CC2)ccc2c1C(=O)NC2
InChIKey: CZMNVXMBURYBAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1c(OCCCCN2CCN(c3cccc4cc(F)ccc34)CC2)ccc2c1C(=O)NC2
InChIKey: SQYPQMRQPRGYNU-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 cells
Measurement: Ki = 9.44 nM (pChEMBL 8.029999732971191)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccncc3)cn2)c2ccc(OC(F)(F)F)cc21
InChIKey: PTNZNAUXIBHEHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.33, ALogP 3.77, HBA 5, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccccc3)nc2)c2ccc(OC(F)(F)F)cc21
InChIKey: QULRUOVLZAHRKQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.34, ALogP 4.38, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(OC)c3)ccc21
InChIKey: QHVLFQQJRUWTDN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.54, ALogP 5.71, HBA 3, HBD 1, PSA 57.25, QED 0.43
Compound (SMILES): CC(C)=CCn1ccc2cc(-c3cccc(C)c3)ccc21
InChIKey: YNXIMHHVSAFDDB-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.39, ALogP 5.58, HBA 1, HBD 0, PSA 4.93, QED 0.55
Compound (SMILES): CCN(CC)Cc1cn(CC=C(C)C)c2ccc(-c3cccc(C)c3)cc12
InChIKey: KQAJIRCVJGRVCT-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.55, ALogP 6.42, HBA 2, HBD 0, PSA 8.17, QED 0.44
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: JHIRRNVEVAWYEG-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP -0.8, HBA 6, HBD 5, PSA 159.01, QED 0.33
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: DNENLTQUXFRGJA-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP -0.75, HBA 6, HBD 5, PSA 159.01, QED 0.31
Compound (SMILES): CNc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: UUAFZEFXTCUGAE-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.94, ALogP 2.54, HBA 6, HBD 2, PSA 87.38, QED 0.65
Compound (SMILES): CN(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: YBVYGYMUOBEMHX-HXUWFJFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.96, ALogP 2.57, HBA 6, HBD 1, PSA 78.59, QED 0.66
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cccc(C)c2)CC1
InChIKey: CWZWLJHZFNKFSC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 289.38, ALogP 2.52, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1
InChIKey: JYILGCQJFUIUHF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 289.38, ALogP 2.52, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(CC)cc2)CC1
InChIKey: ICNWGWZCHGYENY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 303.41, ALogP 2.77, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: MACHMAGZCIEHAE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.45, ALogP 3.56, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: CLIYCAVTAMNXLB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.47, ALogP 3.87, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(-c4ncccn4)cn3)CC2)CN1c1ccccn1
InChIKey: SJVXWCMPLIFLTL-QBNMFFNISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 416.49, ALogP 3.93, HBA 7, HBD 1, PSA 93.13, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(OC4CCC4)cn3)CC2)CN1c1ccccn1
InChIKey: IGIUYEPAZUBOQL-QBNMFFNISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 408.5, ALogP 4.41, HBA 6, HBD 1, PSA 76.58, QED 0.76
Compound (SMILES): CCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: SXPLQBIJFAMFLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.51, ALogP 5.89, HBA 3, HBD 1, PSA 34.15, QED 0.58
Compound (SMILES): CCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: FSGDAOFEXGDTBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.48, ALogP 5.5, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CNCc1cn(CC(=O)Nc2sc3c(c2C(=O)NC)CCCC3)nc1C(F)(F)F
InChIKey: YROXVKHBKVGRAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.47, ALogP 2.56, HBA 6, HBD 3, PSA 88.05, QED 0.66
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6ccccc6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: PSLLUEPNSLSABN-SZPZYZBQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 523.65, ALogP 4.69, HBA 10, HBD 2, PSA 114.16, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccco2)c1
InChIKey: IVBOJRZWKLEJOD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ncc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: YRGQRSILXPSFII-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 576.69, ALogP 1.22, HBA 13, HBD 0, PSA 154.85, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1
InChIKey: HEICSRXXBMZPII-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.65, ALogP 5.43, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): COc1cc(C(C)(C)C)cc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: TXALSADLOJSTLV-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.65, ALogP 5.13, HBA 4, HBD 3, PSA 70.59, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CC1
InChIKey: KDSLZYKVISFOTP-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 421.49, ALogP 2.94, HBA 5, HBD 3, PSA 87.39, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(C(C)(C)C)co2)CC1
InChIKey: LHBBXWAJMYDMEG-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 42880 nM (pChEMBL 4.369999885559082)
Descriptors: MW 421.49, ALogP 2.94, HBA 5, HBD 3, PSA 87.39, QED 0.61
Compound (SMILES): C[C@H]1C[C@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIKey: FAIZHPBXQAJJPL-URXFXBBRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation of mouse PPARalpha expressed in CV1 cells
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.57, ALogP 6.86, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): COc1ccccc1CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)CC3
InChIKey: PJSHXKQUDQRRIZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 489.65, ALogP 5.21, HBA 8, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c23)CO1
InChIKey: GJJMKGXNHORNRI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.68, ALogP 2.06, HBA 11, HBD 1, PSA 96.31, QED 0.49
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: JIHDZQXFAZNODD-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.24, ALogP 3.6, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2ncnc3c2ccn3CCN2CCOCC2)cc1
InChIKey: LVEAXOBLYYBYKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl T315I mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 3.41, HBA 7, HBD 1, PSA 64.44, QED 0.68
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1C(F)(F)F
InChIKey: DJTPMKUBCLTTCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 510.52, ALogP 4.96, HBA 7, HBD 2, PSA 117.16, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1N
InChIKey: PYWHKNREYNCJNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.54, ALogP 3.52, HBA 8, HBD 3, PSA 143.18, QED 0.51
Compound (SMILES): OC(c1cnc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: UIDGCKKMGYHPRN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.37, ALogP 4.8, HBA 5, HBD 1, PSA 39.6, QED 0.64
Compound (SMILES): Cc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIKey: SDYIEZQWPNAGDL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 425.4, ALogP 4.09, HBA 5, HBD 1, PSA 39.6, QED 0.75
Compound (SMILES): CNC(=O)c1cccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: JEIHESXJLSILKT-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 467.44, ALogP 4.2, HBA 5, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: BGTZDKRXIPEXDQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 426.38, ALogP 3.94, HBA 5, HBD 2, PSA 56.59, QED 0.73
Compound (SMILES): N#Cc1ccc2c(c1)C(c1ccccc1F)=Nc1c[nH]nc1N2
InChIKey: HVAQMHFWXFSGJF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.3, ALogP 3.65, HBA 4, HBD 2, PSA 76.86, QED 0.56
Compound (SMILES): O=C1OC(COc2ccccc2)CN1C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: CATCIEAJLDNNKU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.6, ALogP 5.23, HBA 7, HBD 0, PSA 67.79, QED 0.37
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1
InChIKey: WCPUZUMGETWWNL-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.6, ALogP 4.36, HBA 7, HBD 2, PSA 70.51, QED 0.41
Compound (SMILES): CCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: HNMSNLOAZLYBDB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 504.66, ALogP 4.62, HBA 8, HBD 3, PSA 90.74, QED 0.31
Compound (SMILES): O=C(O)c1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: NPOJTLRAMYFXPE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 520.61, ALogP 3.76, HBA 9, HBD 4, PSA 128.04, QED 0.26
Compound (SMILES): C=CCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: OOZGLRGMGYKAEG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.53, ALogP 3.92, HBA 8, HBD 0, PSA 82.37, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCC(F)(F)F
InChIKey: YQOCGVRFFGLKAK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.52, ALogP 4.69, HBA 8, HBD 0, PSA 82.37, QED 0.4
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C(C)(C)C)cc(N3CCOCC3)nn12
InChIKey: GQJBSOLBRCGQEI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 445.56, ALogP 3.77, HBA 8, HBD 0, PSA 82.37, QED 0.6
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C3CCC3)cc(N3CCOCC3)nn12
InChIKey: IIQGKWCPMMEUHS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 443.54, ALogP 3.74, HBA 8, HBD 0, PSA 82.37, QED 0.57
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccccc32)c2cccccc1-2
InChIKey: VPBCZAHOASOEIJ-PDGQHHTCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 4.59, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cc(/C=C2/C(=O)Nc3ccc(F)cc32)c2cccccc1-2
InChIKey: QJSLBNHQZCNYHL-VCHYOVAHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.34, ALogP 4.73, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2cccccc1-2
InChIKey: QJSLBNHQZCNYHL-ZDLGFXPLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.34, ALogP 4.73, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4cccc(C(F)(F)F)c4)CC3C2)n1C
InChIKey: MHPHRNFSAZNRAT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)CC2)n1C
InChIKey: FOUYNUWEFKTMDR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.58, ALogP 5.33, HBA 7, HBD 0, PSA 59.98, QED 0.33
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: SBJOJKQLHNFZTE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 488.07, ALogP 6.17, HBA 3, HBD 1, PSA 40.54, QED 0.42
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c1
InChIKey: DRDXZCGSMVSSLQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.94, ALogP 4.9, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCc1ccncc1
InChIKey: QMCPRKVAVOWRLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha by surface plasmon resonance assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 532.65, ALogP 6.6, HBA 5, HBD 3, PSA 100.94, QED 0.23
Compound (SMILES): C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccc(O)cc1
InChIKey: NEMDCKWHZGBKKS-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 368.44, ALogP 4.76, HBA 5, HBD 2, PSA 70.4, QED 0.39
Compound (SMILES): C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: CULXBSWYAYLJGP-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 397.44, ALogP 4.96, HBA 6, HBD 1, PSA 93.31, QED 0.28
Compound (SMILES): c1cc(-c2nnc(SCCCN3CCCCC3)o2)ccn1
InChIKey: GYEWMVDUFBIODR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 304.42, ALogP 3.1, HBA 6, HBD 0, PSA 55.05, QED 0.6
Compound (SMILES): c1cc(-c2nc(SCCCN3CCCCC3)nn2CCCN2CCCCC2)ccn1
InChIKey: FBMNDNRXHDWYRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Methylhistamine from human histamine H3 receptor expressed in HEK293 cells
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.65, ALogP 4.18, HBA 7, HBD 0, PSA 50.08, QED 0.42
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c(N3CCOCC3)cc(N3CCOCC3)cn2c(=O)c1O
InChIKey: GXNJQWFLBQFNLX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 483.5, ALogP 1.14, HBA 9, HBD 2, PSA 108.64, QED 0.56
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c(I)cc(N3CCOCC3)cn2c(=O)c1O
InChIKey: GRBCIWJISIGQFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 524.29, ALogP 1.91, HBA 7, HBD 2, PSA 96.17, QED 0.51
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1
InChIKey: GIEKCIRAZIHHMU-VTYHHJSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.49, ALogP 3.79, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cc1
InChIKey: NBCIMSDAMDKCQO-CEQLMSFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): O=c1c(O)c(-c2nnc(Cc3ccc(F)cc3)s2)nc2ccc(N3CCOCC3)cn12
InChIKey: QYEQAZMKUAVAQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 439.47, ALogP 2.49, HBA 9, HBD 1, PSA 92.85, QED 0.52
Compound (SMILES): COCCOc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: PNMPIKWWBRRSSD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 594.58, ALogP 8.05, HBA 5, HBD 1, PSA 62.94, QED 0.15
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: BMQFJUXZYXMQRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 441.53, ALogP 6.22, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(F)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: RXDUDOIUDWHIEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 431.47, ALogP 5.75, HBA 5, HBD 2, PSA 76.38, QED 0.41
Compound (SMILES): CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1Cl)N(C(C)=O)c1ccccc1-2
InChIKey: KGRXBWBRGCDOKS-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.98, ALogP 5.16, HBA 8, HBD 0, PSA 86.67, QED 0.44
Compound (SMILES): CCCSc1nnc2c(n1)O[C@@H](c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIKey: RNWNUEWGXQRLLX-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.49, ALogP 3.82, HBA 7, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIKey: RABTZPHNEZTNGC-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.53, ALogP 4.49, HBA 8, HBD 0, PSA 94.51, QED 0.24
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIKey: REJPWGLBEMWESM-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 468.54, ALogP 4.12, HBA 9, HBD 0, PSA 95.9, QED 0.5
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1cccs1)N(C(=O)CC)c1ccccc1-2
InChIKey: CWUDFZGTIZTYCL-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.51, ALogP 4.55, HBA 7, HBD 0, PSA 68.21, QED 0.6
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(=O)CC)c1ccccc1-2
InChIKey: QLBWSFDFXYAIPF-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.45, ALogP 4.08, HBA 7, HBD 0, PSA 81.35, QED 0.63
Compound (SMILES): CCOC(=O)COc1ccccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
InChIKey: LDKCTMITVHIZKN-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.55, ALogP 4.04, HBA 9, HBD 0, PSA 103.74, QED 0.37
Compound (SMILES): CCCCOc1ccccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
InChIKey: KIKDWUZUCPFLSC-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 450.56, ALogP 5.27, HBA 7, HBD 0, PSA 77.44, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: ABEZBUPUYCZAAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.59, ALogP 3.7, HBA 8, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: ZFFYRSOJDYAHTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.55, ALogP 3.53, HBA 8, HBD 2, PSA 104.74, QED 0.54
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCN2C(=S)NN/C(C)=C1\C(=O)N(c2ccc(C)c(C)c2)N=C1C
InChIKey: GKXBZIZTMGDJFJ-JWGURIENSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 476.61, ALogP 3.1, HBA 5, HBD 3, PSA 89.07, QED 0.36
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C(/C)NNC(=S)N1CCc2cc(C(=O)N3CCOCC3)ccc21
InChIKey: ZBCZFPJRXQRPGM-PLRJNAJWSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 532.67, ALogP 3.21, HBA 6, HBD 2, PSA 89.51, QED 0.36
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3C[C@H](C)NC2=O)CC1
InChIKey: GUBYCKMGWYDLAE-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.46, ALogP 3.02, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CNC2=O)CC1
InChIKey: JGXUYJUQTMMZNX-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 341.46, ALogP 3.2, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](I)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZMMLDLJAIWFEMI-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 500.33, ALogP 3.87, HBA 6, HBD 0, PSA 82.81, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1CCC(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DWBSPRNBPGOZCH-KDBJUTIMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in presence of forskolin by luminescence-based HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.43, ALogP 3.46, HBA 6, HBD 0, PSA 82.81, QED 0.74
Compound (SMILES): COc1cc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2cc1O
InChIKey: QRFOISCEXWBIAM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.4, ALogP 5.77, HBA 5, HBD 2, PSA 54.38, QED 0.34
Compound (SMILES): Oc1cc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2cc1O
InChIKey: YWTQKPUSEULXHA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.38, ALogP 5.47, HBA 5, HBD 3, PSA 65.38, QED 0.27
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4COCC5)CC3)cc21
InChIKey: FEPNYAFFRMEINW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.108 nM (pChEMBL 9.970000267028809)
Descriptors: MW 407.51, ALogP 2.59, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COCC5)CC3)cc21
InChIKey: JTHIHYSTZWMMQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.279 nM (pChEMBL 9.550000190734863)
Descriptors: MW 421.54, ALogP 2.98, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): Cc1cc2c(cc1OCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2
InChIKey: RXMKGIMPRMJJBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 415.54, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cc1cc2c(cc1OCCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2
InChIKey: VPAUPKOMHDFAMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.803 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.56, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3cccnc3)nc2)c2ccc(OC(F)(F)F)cc21
InChIKey: OPQUWYYZJHLOKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.33, ALogP 3.77, HBA 5, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccncc3)nc2)c2ccc(OC(F)(F)F)cc21
InChIKey: WGLCPCRCYGZONB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.33, ALogP 3.77, HBA 5, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccccc3)ccc21
InChIKey: ZCFSXENMRFRDAC-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.52, ALogP 5.7, HBA 2, HBD 1, PSA 48.02, QED 0.46
Compound (SMILES): CC(C)=CCn1cc(CN2CCCCC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: NFFTYRXJQSIFNG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.56, ALogP 6.57, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): CC(C)=CCn1cc(CN2CCOCC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: AAVHENSTMKZIIH-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.53, ALogP 5.42, HBA 3, HBD 0, PSA 17.4, QED 0.56
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: AEKLXAWPQXZUFR-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP -0.36, HBA 6, HBD 5, PSA 159.01, QED 0.23
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: JHIRRNVEVAWYEG-GFCCVEGCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP -0.8, HBA 6, HBD 5, PSA 159.01, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: QDVBJEKZZIAJJO-HXUWFJFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.95, ALogP 2.46, HBA 6, HBD 2, PSA 104.45, QED 0.62
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: RJETXSSAWCBJKU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 317.43, ALogP 3.33, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(OC)cc2)CC1
InChIKey: BNCCUVVPJCRAQX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 305.38, ALogP 2.22, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: SENALBWTNSROLJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 367.45, ALogP 4, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCC(NC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cccc12
InChIKey: SDLXTGGQDFKXAN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 536.58, ALogP 4.78, HBA 5, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(C(F)(F)F)cn3)CC2)CN1c1ccccn1
InChIKey: DIQDESQCRRBUBR-QUWSVYMGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.41, ALogP 4.49, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(-c4ccccc4F)nc3)CC2)CN1c1ccccn1
InChIKey: GMLAPGTZUBCPCU-YGFACIEFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.5, ALogP 5.28, HBA 5, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): CN1C(=O)N(CC(O)CN2CCN(c3ccccc3F)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZTMOGXXMLUCQMX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.59, ALogP 3.15, HBA 5, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NC(c5ccccc5)c5ccccc5)sc34)cc2)CC1
InChIKey: VQIGSXZPOJLZGU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 550.69, ALogP 5.15, HBA 6, HBD 3, PSA 93.36, QED 0.26
Compound (SMILES): CCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: AVJCCLMBIUHWNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.46, ALogP 5.11, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: GZXDVKXRKSHROF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.43, ALogP 4.72, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): CCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: ZKHUAPCFCAKZJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 284.4, ALogP 4.33, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DLQXAWIVHRHOQT-OYRHEFFESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.09, ALogP 5.34, HBA 10, HBD 2, PSA 114.16, QED 0.3
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccs2)c1
InChIKey: CFKWNWJPVJJOAQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cc1noc(C)c1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: HQWLZUYBBMUNJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 508.61, ALogP 2.53, HBA 10, HBD 0, PSA 126.08, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(O)cc(C(C)(C)C)c2)CCCCC1
InChIKey: ACFCAAGMGYDSTG-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.62, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(N)cc(C(C)(C)C)c2)CCCCC1
InChIKey: SPFHLQQJLDPWEY-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 487.64, ALogP 4.7, HBA 4, HBD 4, PSA 87.38, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(CC(C)(C)C)cs2)CC1
InChIKey: IVEXILNYIOKCOY-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 451.58, ALogP 3.7, HBA 5, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2csc(CC(C)(C)C)n2)CC1
InChIKey: OVWZHAXEKGLFGE-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.58, ALogP 3.7, HBA 5, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): C[C@@H]1C[C@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIKey: FAIZHPBXQAJJPL-QPPBQGQZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation of mouse PPARalpha expressed in CV1 cells
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.57, ALogP 6.86, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1
InChIKey: VERPTCRKINCACJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 526.71, ALogP 2.72, HBA 10, HBD 1, PSA 87.08, QED 0.5
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1
InChIKey: AGUPFDFSGDERMK-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.42, ALogP 2.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1[N+](=O)[O-]
InChIKey: YRHBKOUFHNBCEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.52, ALogP 3.85, HBA 9, HBD 2, PSA 160.3, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: URBRWOCTHYUBBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.94, ALogP 4.28, HBA 7, HBD 2, PSA 117.16, QED 0.56