lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCCC5)CC3)cc21
InChIKey: WISQKUCSRCKUNV-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 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 405.54, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)cc21
InChIKey: ONXAINPGJUQBMC-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 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 419.57, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4cccc(F)c34)CC2)ccc2c1C(=O)NC2
InChIKey: QSGFUFFBPNBPBA-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1c(OCCCCN2CCN(c3cccc4cccc(F)c34)CC2)ccc2c1C(=O)NC2
InChIKey: OPCRANFRFIPFAF-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 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: MVUIXUPFBQSSTE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP -0.19, HBA 6, HBD 4, PSA 150.22, QED 0.28
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N(CC(=O)O)c3ccccc3)nn2)CC1
InChIKey: PKSRFXQGEIXYJJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP -0.55, HBA 7, HBD 3, PSA 144.67, QED 0.39
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
InChIKey: VEXSVFHEOLIFHA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 295.43, ALogP 2.41, HBA 2, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccccc2C)CC1
InChIKey: CBKNSQNPJUKLHL-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 289.38, ALogP 2.52, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: YORLNOBDSZJFQQ-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 381.38, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VHDNEAFNRKTMDL-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 395.4, ALogP 2.52, HBA 4, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): CCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: UTGXCKUYMVEKBO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.54, ALogP 6.28, HBA 3, HBD 1, PSA 34.15, QED 0.51
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccoc2)c1
InChIKey: KPXJXSTWTXEDPF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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)c2ccc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: SXWDRMHUELMYKC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.7, ALogP 1.82, HBA 12, HBD 0, PSA 141.96, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(Br)cc(C(C)(C)C)c2)CCCCC1
InChIKey: DERLAZDOEXCWNL-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 551.52, ALogP 5.88, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1
InChIKey: KRWAQXXOXZHCRT-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 598.52, ALogP 5.72, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(CC(C)(C)C)s2)CC1
InChIKey: CZKXEGXIEYHWJE-LEWJYISDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 450.6, ALogP 4.3, HBA 4, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3cccc4[nH]ncc34)nc21
InChIKey: DSBJBOOMYLWTSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.47, ALogP 3.71, HBA 7, HBD 1, PSA 102.76, QED 0.48
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5ccncc5)ncnc4c3c2C1
InChIKey: ADXIPZNPTFVGDB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.61, ALogP 4.6, HBA 8, HBD 1, PSA 76.06, QED 0.48
Compound (SMILES): COc1ccccc1CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIKey: GXKKFFMAUKOFSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.62, ALogP 4.55, HBA 9, HBD 1, PSA 81.63, QED 0.44
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2cc(-c3cn[nH]c3)ncn2)cc1
InChIKey: YQXVNNKJNHKVLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl E505K mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.26, ALogP 3.51, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3s2)CC1
InChIKey: UKHOXYCPBAGGAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl E505K mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.45, ALogP 3.72, HBA 7, HBD 1, PSA 70.59, QED 0.67
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1F
InChIKey: NOIQCRFIOYMHLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.51, ALogP 4.08, HBA 7, HBD 2, PSA 117.16, QED 0.57
Compound (SMILES): Cc1cnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: NJQQFMIMUJWYJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.55, ALogP 4.25, HBA 7, HBD 2, PSA 117.16, QED 0.57
Compound (SMILES): NC(=O)c1cccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: QKADLKGQDFVMRD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 453.41, ALogP 3.94, HBA 5, HBD 2, PSA 79.45, QED 0.69
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: MWSQIHKQICLHCJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.5, ALogP 2.4, HBA 8, HBD 3, PSA 90.74, QED 0.56
Compound (SMILES): COCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: HPTKHKFFMSMJTM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 520.66, ALogP 4.21, HBA 9, HBD 3, PSA 99.97, QED 0.29
Compound (SMILES): CCc1cc(O)ccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: NVFFYNVUDNEFQT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.66, ALogP 4.62, HBA 8, HBD 3, PSA 90.74, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C
InChIKey: BAKQTKKGZJTTFK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 437.5, ALogP 3.5, HBA 8, HBD 0, PSA 82.37, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CC
InChIKey: ZZLPOEOSQCFIAG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.52, ALogP 3.75, HBA 8, HBD 0, PSA 82.37, QED 0.51
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccc(F)cc3)cc(N3CCOCC3)nn12
InChIKey: IVWQWIXVZOTSHG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 483.54, ALogP 4.28, HBA 8, HBD 0, PSA 82.37, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4ccc(C(F)(F)F)cc4)CC3C2)n1C
InChIKey: JKOYRFXVLZJKAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIKey: XSNMDMSHDAOPPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
InChIKey: ZXZSMMMPXXEGFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 471.62, ALogP 5.66, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): Cc1ccc(C)c(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: ZRBHAKYJDKFUAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 369.48, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: UFMIQXABQFWYKW-LFVJCYFKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 59.4, QED 0.4
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)o1
InChIKey: RMNBHDPKKIBKOP-HGKCTWBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 10854 nM (pChEMBL 4.960000038146973)
Descriptors: MW 340.42, ALogP 3.26, HBA 4, HBD 1, PSA 68.7, QED 0.91
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c1
InChIKey: LWMPULARVSIYHV-CEQLMSFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 350.46, ALogP 3.4, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): COCCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: FYTLUEKLGKTLOF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 592.61, ALogP 8.6, HBA 4, HBD 1, PSA 53.71, QED 0.15
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@](C)(O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SJBVKVDGVANGJA-DOACRVLCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 545.5, ALogP 6.09, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H]12
InChIKey: ZTDFZLVUIVPZDU-ZWSPDTATSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVW7
Assay: Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 378.42, ALogP 0.95, HBA 7, HBD 3, PSA 113.29, QED 0.37
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: DMWJVXKWQWZTQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.57, ALogP 3.26, HBA 9, HBD 2, PSA 128.53, QED 0.53
Compound (SMILES): CNc1ncnc2c(CNc3cc(NC(=O)c4cc(=O)c5ccccc5o4)ccc3C)cccc12
InChIKey: KMDHHQAPBWEDKX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 465.51, ALogP 4.95, HBA 7, HBD 3, PSA 109.15, QED 0.33
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCCN(CC3CC3)C2=O)CC1
InChIKey: CQIVACKSIGNLEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 395.55, ALogP 4.15, HBA 4, HBD 0, PSA 37.71, QED 0.76
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3C[C@@H](C)NC2=O)CC1
InChIKey: GUBYCKMGWYDLAE-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.46, ALogP 3.02, 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-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase of [35S]GTPgammaS binding
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 500.33, ALogP 3.87, HBA 6, HBD 0, PSA 82.81, QED 0.35
Compound (SMILES): COc1cc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2cc1O
InChIKey: SDPFUNAOGFAGGA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.4, ALogP 5.77, HBA 5, HBD 2, PSA 54.38, QED 0.34
Compound (SMILES): COc1cc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2cc1OC
InChIKey: ASQJSLCJOKTDDN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.43, ALogP 6.08, HBA 5, HBD 1, PSA 43.38, QED 0.31
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIKey: QKQGOJLWKYGOGZ-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 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 407.51, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIKey: FFGYZWWOVBUEIV-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 = 0.863 nM (pChEMBL 9.0600004196167)
Descriptors: MW 421.54, ALogP 3.24, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4cc(F)ccc34)CC2)ccc2c1C(=O)NC2
InChIKey: CZMNVXMBURYBAI-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 = 1.7 nM (pChEMBL 8.770000457763672)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
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): CCC(=O)N1CCC(NC(=O)Nc2cccc(C)c2)CC1
InChIKey: CWZWLJHZFNKFSC-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 = 40 nM (pChEMBL 7.400000095367432)
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), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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), 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 457.47, ALogP 3.87, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: SXPLQBIJFAMFLN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.48, ALogP 5.5, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccco2)c1
InChIKey: IVBOJRZWKLEJOD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
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: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
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 delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Transactivation of mouse PPARdelta expressed in CV1 cells
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.57, ALogP 6.86, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c23)CO1
InChIKey: GJJMKGXNHORNRI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
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 E505K 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 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.54, ALogP 3.52, HBA 8, HBD 3, PSA 143.18, QED 0.51
Compound (SMILES): N#Cc1ccc2c(c1)C(c1ccccc1F)=Nc1c[nH]nc1N2
InChIKey: HVAQMHFWXFSGJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 303.3, ALogP 3.65, HBA 4, HBD 2, PSA 76.86, QED 0.56
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: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
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: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 519.52, ALogP 4.69, HBA 8, HBD 0, PSA 82.37, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4cccc(C(F)(F)F)c4)CC3C2)n1C
InChIKey: MHPHRNFSAZNRAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 100 nM (pChEMBL 7)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 532.65, ALogP 6.6, HBA 5, HBD 3, PSA 100.94, QED 0.23
Compound (SMILES): C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: CULXBSWYAYLJGP-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 397.44, ALogP 4.96, HBA 6, HBD 1, PSA 93.31, QED 0.28
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1
InChIKey: GIEKCIRAZIHHMU-VTYHHJSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
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 plasma
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 594.58, ALogP 8.05, HBA 5, HBD 1, PSA 62.94, QED 0.15
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 505.55, ALogP 3.53, HBA 8, HBD 2, PSA 104.74, QED 0.54
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: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase of [35S]GTPgammaS binding
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
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: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
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), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse 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), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse 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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
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: 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 = 21.8 nM (pChEMBL 7.659999847412109)
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: 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 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 429.56, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.57
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 331.34, ALogP -0.8, HBA 6, HBD 5, PSA 159.01, QED 0.33
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: RJETXSSAWCBJKU-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 = 3.3 nM (pChEMBL 8.479999542236328)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
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): CN1C(=O)N(CC(O)CN2CCN(c3ccccc3F)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZTMOGXXMLUCQMX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 502.59, ALogP 3.15, HBA 5, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): CCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: AVJCCLMBIUHWNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
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 delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Transactivation of mouse PPARdelta expressed in CV1 cells
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 reverse transcriptase K103N/Y181C double mutant 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
Compound (SMILES): Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
InChIKey: LRLOMPHFTKHYKN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 309.76, ALogP 3.87, HBA 4, HBD 3, PSA 79.09, QED 0.47