lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1
InChIKey: QBZHGWVJIIGZNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 4.79, HBA 4, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: BMMXYTGQGZIMDY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 4.87, HBA 4, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: RKDSFEZOQXKQOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.6, HBA 4, HBD 2, PSA 78.67, QED 0.53
Compound (SMILES): CNCc1cnccc1Oc1ccc(Cl)cc1Cl
InChIKey: MPTXQMSURVDICU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.16, ALogP 3.9, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CN(C)Cc1cnccc1Oc1ccc(Cl)cc1Cl
InChIKey: JTDKALUSBWIJPG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.19, ALogP 4.24, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCOc1cc(Cl)ccc1Oc1ccncc1CNC
InChIKey: YMESBXUQEPAMAY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 292.77, ALogP 3.65, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(C)cc1OC
InChIKey: ZEFZLXPQUSMAFT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 272.35, ALogP 3.22, HBA 4, HBD 1, PSA 43.38, QED 0.91
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(F)cc1C
InChIKey: JRNAGNLSMXSNPN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 260.31, ALogP 3.35, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Cn1nccc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: FYRLXCDBIMGTKV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cn1cc(-c2cccc3c2CCC3c2ncc[nH]2)cn1
InChIKey: RGODJQWSYIQDDR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: MACSPWGTMJSVNZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 264.33, ALogP 3.19, HBA 2, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): COC(=O)c1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: FINXTYDWQCXWIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1938 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.35, ALogP 2.5, HBA 8, HBD 1, PSA 109.06, QED 0.56
Compound (SMILES): C#CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: BJWRNMDFZRRXMB-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.4, ALogP 1.49, HBA 3, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): c1cc(-c2cn[nH]c2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: ZXQIPWRUBBPGML-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.88, HBA 2, HBD 2, PSA 57.36, QED 0.73
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3cccc(Cl)c3)c2n1
InChIKey: XPJKLXMFGDTXCL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): Cc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: PYKOCNGJHAJHDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1Cc1ccccc1Cl
InChIKey: NOCOHMWGLHWBFS-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.8, ALogP 4.13, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1Cc1ccccc1
InChIKey: MPCPIBFZAKSVAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 291.35, ALogP 3.48, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): OCCNc1nc(-c2cccs2)c2sccc2n1
InChIKey: YBNJFMGHISFAAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.37, ALogP 2.82, HBA 6, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CCc1nc(-c2ccco2)c2sccc2n1
InChIKey: UPHUXPVSRYTEBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 3205 nM (pChEMBL 5.489999771118164)
Descriptors: MW 230.29, ALogP 3.51, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CN(C)c1nc(-c2cccs2)c2sccc2n1
InChIKey: HKAACASDXFXZSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 261.38, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): COc1nc(-c2cccs2)c2sccc2n1
InChIKey: AWFQBTPSFUTIDF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.33, ALogP 3.43, HBA 5, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): CCNc1nc(-c2cccs2)c2sccc2n1
InChIKey: BQKICNAFISUHIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 261.38, ALogP 3.85, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): OC(c1ccccc1)c1nc(C(F)(F)F)nc2ccccc12
InChIKey: OQEUHHSXHLBOGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 304.27, ALogP 3.73, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): OC(c1ccccc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: DDCSPUVXAWCVQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.3, ALogP 3.79, HBA 4, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc([N+](=O)[O-])c3o2)cc1
InChIKey: IRLNORCEIAIUDH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 437.84, ALogP 5.38, HBA 6, HBD 1, PSA 107.5, QED 0.32
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c5c4CCC5)cc3)nc2c1
InChIKey: FNRWRFBMRAOMIF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.93, ALogP 6.27, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3o2)cc1
InChIKey: LZWGDCHIGSRFHE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 494.39, ALogP 6.86, HBA 4, HBD 1, PSA 64.36, QED 0.31
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(Cl)c3o2)cc1
InChIKey: HHWXRJCHILYLEI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.85, ALogP 5.35, HBA 5, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1
InChIKey: PCTKZYXDBNHYTO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.29, ALogP 6.13, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1Cl)c1csc(-c2cccnc2)n1
InChIKey: RQNRKBPJNOGFQG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: GGJOUERPEMZCOT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.92, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C(=O)N2)c1
InChIKey: OJFPQOAVNHLJCK-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 583.66, ALogP 3.54, HBA 5, HBD 4, PSA 96.94, QED 0.26
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1
InChIKey: XIHBZDLDTUBMCD-KKUQBAQOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 540.59, ALogP 3.48, HBA 4, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): Cc1ccccc1CSc1nc2cc(F)c(N3CCNCC3)cc2[nH]1
InChIKey: QKDZLJBIJIMGBS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.47, ALogP 3.71, HBA 4, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): COc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: XSZZVXRYXJUWCA-QZTJIDSGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 317.36, ALogP 2.94, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc(Br)c3o2)cc1
InChIKey: CXHMRQHUXOJFOQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 471.74, ALogP 6.24, HBA 4, HBD 1, PSA 64.36, QED 0.37
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(C)c5c4CCC5)cc3)nc2c1
InChIKey: FUOUVOAVLJXZTC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.52, ALogP 5.93, HBA 4, HBD 1, PSA 64.36, QED 0.43
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: UPOZHEPYKTXDHX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.45, ALogP 5.44, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CC(=O)c1cc(C)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: SHNIXQXKKHCCRG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 414.46, ALogP 5.33, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): CCCCOc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: TWUUAAGXROMAKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 408.45, ALogP 3.59, HBA 6, HBD 1, PSA 78.79, QED 0.6
Compound (SMILES): CCCCc1ccc(NC(=O)Cn2ccc3c(OC(C)C(=O)OCC)cccc3c2=O)cc1
InChIKey: MKCSFKOEBZDEIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 450.54, ALogP 4.31, HBA 6, HBD 1, PSA 86.63, QED 0.47
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)c(F)cc3F)C(=O)N2)c1
InChIKey: VNUBIZBPCBGZAL-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 569.63, ALogP 2.94, HBA 5, HBD 4, PSA 96.94, QED 0.25
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3C(F)(F)F)C(=O)N2)c1
InChIKey: IQKLZHGBNUDGHR-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 583.66, ALogP 3.54, HBA 5, HBD 4, PSA 96.94, QED 0.26
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: WUINFQUMQLJWPY-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): COc1cc(F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: XSZZVXRYXJUWCA-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.36, ALogP 2.94, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-QZTJIDSGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): OC(c1ccccc1)c1cc(C(F)(F)F)nc2ccccc12
InChIKey: CCEVSDBDTAPCRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 303.28, ALogP 4.34, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(C)c3o2)cc1
InChIKey: ZMFYMYFOXKVDCQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COC(=O)c1cccc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: KCDKBOJTMBIFQE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 416.43, ALogP 4.61, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(CC)cc3)ccc12
InChIKey: WLFTWVSLWIBVBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.48, ALogP 3.53, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12
InChIKey: RXWRDFJTHFVOHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.48, ALogP 3.37, HBA 7, HBD 1, PSA 95.86, QED 0.51
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3F)C(=O)N2)c1
InChIKey: HJICKJJRWRRYHT-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-WFASDCNBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 8607 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-IUODEOHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(F)cc3o2)cc1
InChIKey: ICQFCSKFCKSQHD-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C)cc3)ccc12
InChIKey: JYYSEUPORZMMMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 408.45, ALogP 3.28, HBA 6, HBD 1, PSA 86.63, QED 0.61
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12
InChIKey: IEWJWCQXIOXYLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 422.48, ALogP 2.69, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(NC)nc3c2cnn3-c2ccccc2)c1
InChIKey: XTTRZMGIAJVRQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.45, ALogP 3.27, HBA 7, HBD 3, PSA 96.76, QED 0.49
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)c(F)c3)C(=O)N2)c1
InChIKey: MDQXGGYWQXEUEB-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3)C(=O)N2)c1
InChIKey: ZPUOCRDDGKPTED-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 533.65, ALogP 2.66, HBA 5, HBD 4, PSA 96.94, QED 0.29
Compound (SMILES): COc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
InChIKey: PVISFTMIHRDVDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-SWLSCSKDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIKey: HJPGFVBOPVLZHD-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 403.39, ALogP 4.73, HBA 6, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12
InChIKey: PNPSWKNCPDJKQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 398.42, ALogP 2.24, HBA 7, HBD 1, PSA 99.77, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIKey: AKGMEKVYMYOZBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 408.45, ALogP 2.65, HBA 6, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIKey: BGAAFMPMYBBQHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 426.44, ALogP 2.79, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): COc1cc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)cc(OC)c1
InChIKey: KBLFYWPNKJNKAP-OIFRRMEBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 575.71, ALogP 2.54, HBA 7, HBD 4, PSA 115.4, QED 0.23
Compound (SMILES): O=P(O)(O)NP(=O)(O)O
InChIKey: GNGSOPFGGKKDQP-UHFFFAOYSA-N
Target: Type IV secretion-like conjugative transfer relaxase protein TraI (SINGLE PROTEIN), Escherichia coli (strain SMS-3-5 / SECEC)
UniProt: B1LRJ1
Assay: Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by uncompetitive inhibition assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 176.99, ALogP -1.24, HBA 2, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): O=C1N=CC=C2N=C(c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=CC12
InChIKey: CCWLNNLUNXJIPP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 539.64, ALogP 5.24, HBA 6, HBD 1, PSA 99.49, QED 0.36
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: IYCJSGBIJLZWDK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 383.41, ALogP 4.69, HBA 5, HBD 1, PSA 88.15, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIKey: NFBXJAYFPJYHPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 452.46, ALogP 2.38, HBA 8, HBD 1, PSA 105.09, QED 0.52
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: KWMBIIQCLUIHDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-tagged RORalpha by luciferase assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 452.46, ALogP 2.74, HBA 8, HBD 1, PSA 105.09, QED 0.55
Compound (SMILES): Oc1cc(F)cc(F)c1
InChIKey: HJSSBIMVTMYKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 70220 nM (pChEMBL 4.150000095367432)
Descriptors: MW 130.09, ALogP 1.67, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): NC(=S)N/N=C(/CCc1ccccc1)c1cccc(F)c1
InChIKey: ZDCVELFLAQPFOQ-CYVLTUHYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 301.39, ALogP 3, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): Oc1cc(F)ccc1F
InChIKey: INXKVYFOWNAVMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 130.09, ALogP 1.67, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)c1
InChIKey: MCBWJRZWLSXSBN-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 545.68, ALogP 2.53, HBA 6, HBD 4, PSA 106.17, QED 0.26
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)N2)c1
InChIKey: DNXMSQGUVHRDBH-GMQQYTKMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 501.63, ALogP 2.53, HBA 5, HBD 4, PSA 96.94, QED 0.32
Compound (SMILES): c1ccc(-c2cc3ncccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: JUMLWRBRLDKLFH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): c1ccc(-c2cc3cnccc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: XPCKGZDJKQBSHO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): c1ccc(-c2cc3ccncc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: UHKBJJRMTMPHQL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): CCOc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
InChIKey: MYIGEQURFWGOFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 347.84, ALogP 3.85, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MDHJZTYSOIXDLA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 455.44, ALogP 4.97, HBA 6, HBD 4, PSA 117.32, QED 0.45
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)CCN2
InChIKey: UQCJNMPNMQFILJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4C)cc3)nc2c1
InChIKey: HGXUTDBBEAQNHX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 465.35, ALogP 6.2, HBA 4, HBD 1, PSA 64.36, QED 0.38
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(F)cc4C)cc3)nc2c1
InChIKey: SHJANSQNKOCQHZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 404.44, ALogP 5.58, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIKey: UUJCXYQAZRYJCU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 403.39, ALogP 4.73, HBA 6, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4C)cc3)nc2c1
InChIKey: PVTNTAZYHQWXKG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.9, ALogP 6.09, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: WKMYRABSTSFCBR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 392.84, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)ccc3o2)cc1
InChIKey: CQDVRBBTROIYGZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.29, ALogP 5.58, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): Cc1ccc(/C(=N/NC(N)=S)c2ccccc2)cc1
InChIKey: DZOZYORQEZEOCT-SAPNQHFASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 269.37, ALogP 2.58, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/CCc1ccccc1)c1ccccc1
InChIKey: AEHHXKHHRMBYLD-SDXDJHTJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.4, ALogP 2.86, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(/CCc1ccccc1)c1cccc(Cl)c1
InChIKey: ZPJOOIQETRZYQI-CYVLTUHYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 317.85, ALogP 3.51, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1ccc(/C(=N/NC(N)=S)c2cccc(F)c2)cc1
InChIKey: PWOGTTWZSMQARN-JXAWBTAJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.36, ALogP 2.72, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)N/N=C(\CCc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: SCXZQHUVAMQHQY-HMMYKYKNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.29, ALogP 4.16, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: DCJGHBWTJFHQCR-UEHMVRIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 605.78, ALogP 4.14, HBA 5, HBD 4, PSA 96.94, QED 0.17
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cc(Br)cc(Br)c3)C(=O)N2)c1
InChIKey: LQWBBXAAGLDDLN-GMQQYTKMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 659.42, ALogP 4.05, HBA 5, HBD 4, PSA 96.94, QED 0.25
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
InChIKey: VNYUGMZLAKLKAX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.64, ALogP 6.52, HBA 6, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): c1ccc(-c2cc(C3CCN(Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)cc1
InChIKey: PTXPTLPZSUXRMX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.67, ALogP 7.73, HBA 4, HBD 1, PSA 57.7, QED 0.24
Compound (SMILES): CCOc1c(Cl)cccc1OC(c1ccccc1)C1CNCCO1
InChIKey: FUHOKNRCOVAKDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.84, ALogP 3.85, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(NC(=O)Nc3ccccc3)c1)CCN2
InChIKey: NTRQSBNWMYCCJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 2696 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.42, ALogP 3.64, HBA 6, HBD 4, PSA 117.32, QED 0.56
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
InChIKey: QONPPIZSNSSCSK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(C3=Nc4c(N)ncnc4NCC3)cc2)c1
InChIKey: DNLUUFFUPPKOJE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.44, ALogP 4.09, HBA 6, HBD 4, PSA 117.32, QED 0.52
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)CCN2
InChIKey: FVARFCVQRUETKP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 475.86, ALogP 5.31, HBA 6, HBD 4, PSA 117.32, QED 0.41
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c(C)c1
InChIKey: KVVKYQKBXASXET-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.48, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2c1
InChIKey: INCBAWARVUSCRU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 474.87, ALogP 6.8, HBA 4, HBD 1, PSA 64.36, QED 0.35
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)cc1
InChIKey: NNYNPWQCTGJVFS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 426.39, ALogP 5.84, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: STLXONCCIMLQLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 441.31, ALogP 6.44, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): CC(=O)c1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: INVQEIMCIVIAPD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.43, ALogP 5.02, HBA 5, HBD 1, PSA 81.43, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(CO)ccc3o2)cc1
InChIKey: HQZKDABSFYZFRP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.42, ALogP 4.31, HBA 5, HBD 2, PSA 84.59, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\CCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JFGRHCAKWZRTBW-CVKSISIWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.39, ALogP 4.89, HBA 2, HBD 2, PSA 50.41, QED 0.31
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: SWWHTWZROMUIHA-XMHGGMMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.26, ALogP 3.89, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ONATVUQYXQRQNA-QTGMJVSOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.38, ALogP 3.96, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1ccc(/C(=N\NC(N)=S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: KQRXZKZSIDZXHU-AFUMVMLFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by spectrofluorimetry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.37, ALogP 4.62, HBA 2, HBD 2, PSA 50.41, QED 0.34
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: UMWDHBILBQOORP-QXIHQKPUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 529.69, ALogP 2.91, HBA 5, HBD 4, PSA 96.94, QED 0.29
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(CCOc3ccccc3)C(=O)N2)c1
InChIKey: FZLSLIXTGTZYGP-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 545.68, ALogP 2.4, HBA 6, HBD 4, PSA 106.17, QED 0.25
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccccn5)[nH]n4)CC3)cc2)cc1
InChIKey: XNSNKBMHPMOFOQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): O=c1ccc(-c2cc(C3CCN(Cc4ccc(-c5nc6ncccc6cc5-c5ccccc5)cc4)CC3)n[nH]2)c[nH]1
InChIKey: TXAXABBSLWMLKG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 538.66, ALogP 6.42, HBA 5, HBD 2, PSA 90.56, QED 0.26
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5cccnc5)[nH]n4)CC3)cc2)cc1
InChIKey: IWSLAUNTMQRBKP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): COc1ccc(OC)c2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: IVCJOZWNBVIQMX-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.37, ALogP 3.56, HBA 6, HBD 2, PSA 97.99, QED 0.36
Compound (SMILES): O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MMOUXLMPQFMDRD-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.49, ALogP 3.39, HBA 4, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): COc1cccc2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c12
InChIKey: QCSKEBJTDSIOLJ-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc1)CCN2
InChIKey: HMRCNHLZGISKIM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc1)CCN2
InChIKey: BYQDPWAYLMNNKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)CCN2
InChIKey: ZXQPAYCROYPEFR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.87, ALogP 4.29, HBA 6, HBD 4, PSA 117.32, QED 0.52
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(OC(F)(F)F)c4)cc3)nc2c1
InChIKey: OASMPJOIYWXWOR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 456.42, ALogP 6.03, HBA 5, HBD 1, PSA 73.59, QED 0.38
Compound (SMILES): Cc1ccc(/C(=N/NC(N)=S)c2cccc(C(F)(F)F)c2)cc1
InChIKey: CTYIIVFLDQCJPG-STZFKDTASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.37, ALogP 3.6, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1cc(Cl)cc(Cl)c1)c1cccs1
InChIKey: GLGCLPLEIOLAJV-WJDWOHSUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.26, ALogP 3.64, HBA 3, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: RSPKMGDZBNPGGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 532.56, ALogP 6.33, HBA 7, HBD 3, PSA 130.48, QED 0.21
Compound (SMILES): NC(=S)N/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
InChIKey: LJSGOJMCGFKQHB-JJFYIABZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.37, ALogP 4.37, HBA 3, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(CCc3ccccc3)C(=O)N2)c1
InChIKey: DOQOXQHNFYQTQF-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 529.69, ALogP 2.57, HBA 5, HBD 4, PSA 96.94, QED 0.27