lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2C(=O)N2CCCC2)c(O)c1=O
InChIKey: WAAXIFKLWWKGDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.48, ALogP 2.09, HBA 6, HBD 2, PSA 104.53, QED 0.77
Compound (SMILES): CNc1nnc(-c2cn3ncnc(Nc4cnc5[nH]c(C)cc5c4)c3c2C(C)C)o1
InChIKey: RFENYOLLCXWBKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.45, ALogP 3.87, HBA 9, HBD 3, PSA 121.85, QED 0.4
Compound (SMILES): CSc1nnc(-c2cn3ncnc(Nc4cnc5[nH]c(C)cc5c4)c3c2C(C)C)o1
InChIKey: QEVHIVQQGVWVBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.5, ALogP 4.55, HBA 9, HBD 2, PSA 109.82, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(C3=CCCCC3)c2)CC1
InChIKey: RHAURHVPLMBUOW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.49, ALogP 4.11, HBA 5, HBD 1, PSA 72.51, QED 0.85
Compound (SMILES): CC1=C(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2ccc(C#N)o2)CCCC1
InChIKey: RRGPLDUPAOYUBR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 404.51, ALogP 4.5, HBA 5, HBD 1, PSA 72.51, QED 0.81
Compound (SMILES): Cc1sccc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1
InChIKey: ZWRCMAAVANOLOT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 406.51, ALogP 4.19, HBA 6, HBD 1, PSA 72.51, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(C3=CCOCC3)c2)CC1
InChIKey: VTVVSHJUELMWBZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.46, ALogP 2.96, HBA 6, HBD 1, PSA 81.74, QED 0.86
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1csc(-c2cccnc2)n1
InChIKey: OUFHOVMZMRZBIE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.47, ALogP 4.45, HBA 5, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCCC2)CN2CCC1CC2
InChIKey: OIVUQKJVYIDTLN-RPWUZVMVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.53, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCCC2)CN2CCC1CC2
InChIKey: XELSLLUJXUXNOB-JWQCQUIFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 381.56, ALogP 4.35, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)c2cc[nH]c2n1
InChIKey: YOPVCNSOKMOXST-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 200.2, ALogP 1.8, HBA 4, HBD 2, PSA 80.73, QED 0.63
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCC2)CN2CCC1CC2
InChIKey: OIVUQKJVYIDTLN-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 367.53, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): Cc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: CCRUZPKJFJCMMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 333.35, ALogP 3.15, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): CN(C)c1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: FAUUSUIGZZQJGV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.39, ALogP 2.91, HBA 7, HBD 1, PSA 89.08, QED 0.6
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12
InChIKey: PXAOTHLXABAQIT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 330.4, ALogP 2.6, HBA 5, HBD 2, PSA 80.63, QED 0.72
Compound (SMILES): Nc1nc(-c2ccco2)c2sccc2n1
InChIKey: ARPSUXKIHNZLQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 217.25, ALogP 2.53, HBA 5, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): Nc1nc(-c2ccco2)c2cn[nH]c2n1
InChIKey: YRICNFHNUJTOMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 201.19, ALogP 1.2, HBA 5, HBD 2, PSA 93.62, QED 0.62
Compound (SMILES): c1ccc(Cc2c[nH]c3ncnc(N4CC5(CCNCC5)c5ccccc54)c23)cc1
InChIKey: OVOMREJCQLCUHL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 395.51, ALogP 4.32, HBA 4, HBD 2, PSA 56.84, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2=O)cc1
InChIKey: XHCHFTFQYXEUCN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.91, ALogP 4.76, HBA 4, HBD 2, PSA 91.4, QED 0.59
Compound (SMILES): [O-][n+]1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: USZLUQXFHVPKOP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 290.53, ALogP 4.07, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): C[n+]1cc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5cc6ccccc6[n+](C)c5)nc4c3n2)cc2ccccc21
InChIKey: CTOLNXAGCUTHBW-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells treated before telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 550.62, ALogP 5.24, HBA 4, HBD 2, PSA 91.74, QED 0.23
Compound (SMILES): CN(C)C(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O
InChIKey: JKZBYGUMJOELTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.44, ALogP 1.55, HBA 6, HBD 2, PSA 104.53, QED 0.8
Compound (SMILES): CCc1nnc(-c2cn3ncnc(Nc4cnc5[nH]c(C)cc5c4)c3c2C(C)C)o1
InChIKey: PIOUCPYCCSJSEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.46, ALogP 4.39, HBA 8, HBD 2, PSA 109.82, QED 0.45
Compound (SMILES): Cc1cc2c(F)c(Nc3ncnn4cc(-c5nnc(C)o5)c(C(C)C)c34)cnc2[nH]1
InChIKey: IXYUGLGTMIXVHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.43, ALogP 4.28, HBA 8, HBD 2, PSA 109.82, QED 0.46
Compound (SMILES): Cc1ccsc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1
InChIKey: BKGAAMAFOWYKJB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.51, ALogP 4.19, HBA 6, HBD 1, PSA 72.51, QED 0.7
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIKey: PTFMCTIJCYODMU-QRFOMYQOSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of full length Hepatitis C virus genotype 1b NS4B expressed in Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 698.82, ALogP 5.49, HBA 8, HBD 3, PSA 156.39, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(-c3ccccc3F)c2)CC1
InChIKey: FVYYZAZCLYZXQC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.45, ALogP 3.96, HBA 5, HBD 1, PSA 72.51, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1
InChIKey: GXQMEGDUUBFCFH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.48, ALogP 4.13, HBA 5, HBD 1, PSA 72.51, QED 0.71
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: WYBWTBVGJJOVDM-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 334.39, ALogP 2.01, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CSc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: QPYVOTKYHJQJIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.42, ALogP 3.57, HBA 7, HBD 1, PSA 85.84, QED 0.44
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: HKERIGVYOINJIO-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 316.4, ALogP 1.71, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): Nc1nc(-c2cncs2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: JJZYAKKNEYIADW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 351.4, ALogP 2.29, HBA 8, HBD 2, PSA 111.61, QED 0.59
Compound (SMILES): COc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: JREWZOTXARJEGR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.35, ALogP 2.85, HBA 7, HBD 1, PSA 95.07, QED 0.61
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12
InChIKey: ARIHYXITNVJHJL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 319.41, ALogP 3.04, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): Nc1nc(-c2ccccc2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: MNONTGDJIJLFPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.38, ALogP 2.83, HBA 6, HBD 2, PSA 98.72, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12
InChIKey: QNIZDHODQALCHO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 401.47, ALogP 2.54, HBA 5, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): Clc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12
InChIKey: YLRSPXDEXXKFBG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 339.83, ALogP 3.38, HBA 4, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): CC(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12
InChIKey: PIIVXMNAKBBMBD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.41, ALogP 3.13, HBA 4, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): N#Cc1ccc2cc(C(F)(F)P(=O)(O)O)c(Br)cc2c1
InChIKey: WUSVXOWRHCMDHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.07, ALogP 3.7, HBA 2, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): COc1ccc(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIKey: QETLEWLVGLUGTF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 286.11, ALogP 3.48, HBA 3, HBD 1, PSA 51.32, QED 0.94
Compound (SMILES): COc1ccc(Oc2ccccc2Cl)c[n+]1[O-]
InChIKey: LAJHSKJBVMXCHZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.67, ALogP 2.77, HBA 3, HBD 0, PSA 45.4, QED 0.62
Compound (SMILES): N#Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: BWJOQFMMTKEZGA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.07, ALogP 3.7, HBA 2, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): O=c1[nH]c(OCc2ccccc2)ccc1Cc1ccccc1
InChIKey: CYMWRXHCCITOBH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.35, ALogP 3.54, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): COc1ccc(Oc2ccccc2Cl)c(=O)[nH]1
InChIKey: LUNGOIBMOVRHQM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 251.67, ALogP 2.83, HBA 3, HBD 1, PSA 51.32, QED 0.91
Compound (SMILES): CCOC(=O)c1cc(Cn2ccc(OCc3ccccc3)cc2=O)on1
InChIKey: UNJSZXKNDISPCI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.64, HBA 7, HBD 0, PSA 83.56, QED 0.61
Compound (SMILES): OCCNc1nc(-c2nccs2)c2sccc2n1
InChIKey: CAQGMMDINLWTBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 278.36, ALogP 2.22, HBA 7, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): OC[C@@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1
InChIKey: DFJYJKJUDWOECT-VIFPVBQESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 318.43, ALogP 2.78, HBA 7, HBD 1, PSA 62.14, QED 0.8
Compound (SMILES): OC[C@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1
InChIKey: DFJYJKJUDWOECT-SECBINFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 318.43, ALogP 2.78, HBA 7, HBD 1, PSA 62.14, QED 0.8
Compound (SMILES): c1csc(-c2nc(C3CC3)nc3ccsc23)n1
InChIKey: LPCQDRGHQVPEGR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 259.36, ALogP 3.69, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: JDGVLPPKIZVIOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 275.4, ALogP 4.11, HBA 5, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2C(=O)NCC(F)(F)F)c(O)c1=O
InChIKey: ROWZYDNMRQHGQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.41, ALogP 2.14, HBA 6, HBD 3, PSA 113.32, QED 0.59
Compound (SMILES): CCC(C)SSc1ncc[nH]1
InChIKey: BPBPYQWMFCTCNG-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 188.32, ALogP 2.95, HBA 3, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): CCCNC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O
InChIKey: OLNDXWULUWYWNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.47, ALogP 1.99, HBA 6, HBD 3, PSA 113.32, QED 0.66
Compound (SMILES): CC(C)NC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O
InChIKey: YXIMJFMQWKJZCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.47, ALogP 1.99, HBA 6, HBD 3, PSA 113.32, QED 0.69
Compound (SMILES): CCNC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O
InChIKey: ZGBRZNCSZSALFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.44, ALogP 1.6, HBA 6, HBD 3, PSA 113.32, QED 0.7
Compound (SMILES): Cc1cc2cc(Nc3ncnn4cc(-c5nnc(C)o5)c(C(C)C)c34)cnc2[nH]1
InChIKey: OOQXPATWSOGSAV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 388.44, ALogP 4.14, HBA 8, HBD 2, PSA 109.82, QED 0.48
Compound (SMILES): CCCCCCCCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1
InChIKey: UJECEXXINCSRHV-KRWDZBQOSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Antagonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as inhibition of dodecanoyl homoserine lactone induced production of beta-galactosidase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.43, ALogP 3.63, HBA 3, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1
InChIKey: WIRZPGOUKBHUHF-ZDUSSCGKSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Antagonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as inhibition of dodecanoyl homoserine lactone induced production of beta-galactosidase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.37, ALogP 1.76, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCOC1=O
InChIKey: NRIAMXCZWQOQQD-INIZCTEOSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Antagonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as inhibition of dodecanoyl homoserine lactone induced production of beta-galactosidase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.34, ALogP 2.33, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOc1ccc(CC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: UCACBDCCNSRYHV-LBPRGKRZSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Antagonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as inhibition of dodecanoyl homoserine lactone induced production of beta-galactosidase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.29, ALogP 1.06, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2csc(-c3cccnc3)n2)cc1
InChIKey: KAWJXWGFLCUWNU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2csc(-c3cccnc3)n2)c1
InChIKey: WHXGZWUWYDLWMN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: PAYGGRIFYBKVNJ-SUMWQHHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 304.39, ALogP 1.54, HBA 4, HBD 1, PSA 64.79, QED 0.9
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2sccc2C1)c1ccc2c(c1)OCO2
InChIKey: DUNLKPYMIRLCRM-IFXJQAMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 356.45, ALogP 2.28, HBA 5, HBD 1, PSA 64.79, QED 0.92
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2
InChIKey: FYRQVFPRGMKFAC-LAUBAEHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 350.42, ALogP 2.22, HBA 4, HBD 1, PSA 64.79, QED 0.92
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)C1NCc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: JMLINUIVZHMJBT-GCZMORHFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.39, ALogP 2.05, HBA 5, HBD 2, PSA 73.58, QED 0.89
Compound (SMILES): Nc1nc(-c2cccs2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: DOKVRWZEPDBWPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.41, ALogP 2.89, HBA 7, HBD 2, PSA 98.72, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)n2cnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: MVTLHJQDHDRQHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 348.37, ALogP 2.73, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3Cl)c2n1
InChIKey: HMUPZJIZTXUIKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 368.78, ALogP 3.08, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): CN1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccccc12
InChIKey: PPQBKZIRDIWMOB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 319.41, ALogP 3.07, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): Cc1cccc(CNC(=O)n2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: FXGWAOVZUWGRNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 348.37, ALogP 2.73, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Clc1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12
InChIKey: SYJAQTIUQWZRLK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 339.83, ALogP 3.38, HBA 4, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12
InChIKey: MYTFOQDJGMLDRY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 323.38, ALogP 2.87, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): COCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: NDNTZQZEYJZCFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 381.11, ALogP 3.98, HBA 2, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): N#CCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: XLWHANJIWMOALO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.09, ALogP 3.9, HBA 2, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): c1ccc2c(c1)N(c1ncnc3[nH]ccc13)CC21CCNCC1
InChIKey: OMUNCTQJLGEHQC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 305.39, ALogP 2.73, HBA 4, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: KOVDKSVXCYRFIA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.08, ALogP 4.14, HBA 1, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): CC(=O)NCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: DSIACKDHAOYKIY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.14, ALogP 3.47, HBA 2, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): CS(=O)(=O)Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: BVOGERPEBAZJLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.18, ALogP 3.37, HBA 3, HBD 2, PSA 91.67, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1
InChIKey: JYAIMARCLUWEQU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.85, ALogP 4.09, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NCc2cn(CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5ccccc45)c(C(=O)O)c3)nn2)cc1)NO
InChIKey: SIKVCWVCYQGEQT-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC3/NcoR2 by fluorescence polarization assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 790.9, ALogP 6.03, HBA 11, HBD 7, PSA 212.74, QED 0.02
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-DTWKUNHWSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using Lys4 monomethylated histone H3 peptide as substrate assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ICDXCUKKRNRWNN-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 2.23, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): COC(=O)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LSHKKTLXXOBXIY-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.37, ALogP 2.11, HBA 5, HBD 0, PSA 77.51, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccoc2)cc1
InChIKey: VDQUNHJPJZWTFE-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.3, ALogP 1.92, HBA 4, HBD 0, PSA 64.35, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc3ccccc23)cc1
InChIKey: SVTVRSOEVPGOAD-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 3.48, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c2ccccc12
InChIKey: TWMGTCHWKABTMI-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 3.49, HBA 4, HBD 0, PSA 60.44, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccno2)cc1
InChIKey: OBFGKECUHKHMMK-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.29, ALogP 1.31, HBA 5, HBD 0, PSA 77.24, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YPQKUKYNIHNDRK-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 329.33, ALogP 2.23, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): N[C@H](C(=O)O)c1ccccc1
InChIKey: ZGUNAGUHMKGQNY-ZETCQYMHSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 mediated [3H]-D-serine uptake in rat hippocampal astrocytes
Measurement: IC50 = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 151.16, ALogP 0.77, HBA 2, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): CCSCC[C@H](N)C(=O)O
InChIKey: GGLZPLKKBSSKCX-YFKPBYRVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 163.24, ALogP 0.54, HBA 3, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CC1(C)CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)S1(=O)=O
InChIKey: UHMCIGUGJPINOI-ROJLCIKYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 669.33, ALogP 5.09, HBA 5, HBD 2, PSA 98.82, QED 0.41
Compound (SMILES): CC(C)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: WRXWCWIFEFKMJL-ROJLCIKYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 657.32, ALogP 4.94, HBA 5, HBD 2, PSA 98.82, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BOQFZXFCCBOISW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccn3)n3nc(-c4ccco4)nc23)n1
InChIKey: YFKPFCQGQVDYJK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cc1sccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: OFJBHNZSLRFALF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.42, ALogP 3.28, HBA 9, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc[n+](C)cc3)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: DUGNQDJUEKRILU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): CCCCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HTAZPWPKCWAZQP-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.44, ALogP 3.67, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc[n+](C)c3)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: JLZITONHHHCGNY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3C)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: SYJREAKIIDWSKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCCS2(=O)=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: DTYOAGHBUMBHBH-FIRIVFDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 641.28, ALogP 4.31, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CCCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: QXJCAFJJYYZPAY-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 326.42, ALogP 3.28, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): CC(C)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FDFDPHXLYVUUEH-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.42, ALogP 3.45, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)s1
InChIKey: LIROCFJXDCZTBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.42, ALogP 3.28, HBA 9, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)NCCSCc2ccco2)n1
InChIKey: WWZZIWIQTQNJDG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A (unknown origin) using fluorescein diphosphate as substrate
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.5, ALogP 2.87, HBA 7, HBD 2, PSA 88.25, QED 0.38
Compound (SMILES): CN1CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O
InChIKey: OBNLGUMWGVRYJW-FIRIVFDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 620.24, ALogP 4.64, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCOC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: NTMXDNFEFWCVSA-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 607.2, ALogP 4.72, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): CN1C(=O)CN=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: LUOMULXJQRIOLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCNC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BBYTXRAQNPWSMC-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 606.21, ALogP 4.3, HBA 4, HBD 3, PSA 93.78, QED 0.42
Compound (SMILES): CCOC(=O)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)C(C)C
InChIKey: HXKRGRRDOBSQCO-CZNDPXEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 651.29, ALogP 6.14, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccco3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFYMKBXIBSTVJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.33, ALogP 2.51, HBA 9, HBD 2, PSA 128.31, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccoc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UDHWGJQMGQXHLV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.33, ALogP 2.51, HBA 9, HBD 2, PSA 128.31, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc4ccccc4o3)n3nc(-c4ccco4)nc23)n1
InChIKey: VGGMXMHOGPXDTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.39, ALogP 3.66, HBA 9, HBD 2, PSA 128.31, QED 0.45
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: OZHWLRKHAHPLNY-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 2.34, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): C[C@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RWIFEVTBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43