lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: NYQXAUGPKPPXNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.54, ALogP 4.72, HBA 9, HBD 1, PSA 133.66, QED 0.23
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCC2CCCN2C2CCCCC2)ccc2c1CCCC2
InChIKey: ZDGUHSILERAOJM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.72, ALogP 5.66, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(C)N1CCCC1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CPCOASVFHXAUFI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.65, ALogP 4.74, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CCN(CC)CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LRQKVMFEHHDXTD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.61, ALogP 3.53, HBA 5, HBD 4, PSA 127.84, QED 0.41
Compound (SMILES): CN1CCCC1CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CHWSPBPQRLZHPM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.62, ALogP 3.67, HBA 5, HBD 4, PSA 127.84, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: KSZJPQHIPKEEMF-NXZHAISVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2/C=C\CN2CCCC2)ccc2c1CCCC2
InChIKey: MCBJXVPUGYNSIF-YFHOEESVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.57, ALogP 4.17, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3F)o2)S1
InChIKey: YBVBYCQMXXTIRP-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CN1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: VLHRPPHNEVNCLA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.6, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): CN1CCC(N2CCC(CNc3ccccc3S(=O)(=O)Nc3ccc4c(c3C(=O)O)CCCC4)CC2)CC1
InChIKey: OQLRBPNTDGNIET-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 540.73, ALogP 4.28, HBA 6, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): Nc1cccc2c1nc(N(C(=O)c1ccccc1)C(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: XMEMTXDZAWYEAK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 500.52, ALogP 4.1, HBA 8, HBD 1, PSA 115.59, QED 0.29
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: XTJAYKBOSNYFFD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.62, ALogP 3.53, HBA 5, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): CCN(CC)CCCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YRLASUYPZHUUFG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 501.65, ALogP 3.92, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): CC(C)N(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: QLHXHMQIDNKSGH-DHZHZOJOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.58, ALogP 4.42, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JDVLYAYDIMUAAC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 390.64, ALogP 3.6, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CCN(CC)CC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: ATSIBVUWYUASNL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.57, ALogP 3.34, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): Nc1cccc2c1nc(NC(=O)C(c1ccccc1)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: CVTMECIYXVPNLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 486.54, ALogP 4.39, HBA 7, HBD 2, PSA 107.31, QED 0.35
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: FDVCPEDATCIYGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.44, ALogP 1.43, HBA 7, HBD 2, PSA 118.85, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: HGFJNKOCELSVSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 <= 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 533.67, ALogP 4.44, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DUDJCEJFMZMHHZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.68, ALogP 4.3, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccnc3)o2)S1
InChIKey: PKZILUHLGGTGRZ-WDZFZDKYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 272.29, ALogP 2.67, HBA 5, HBD 1, PSA 72.2, QED 0.85
Compound (SMILES): O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: ZFMGFZJIHDSKHL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.26, ALogP 2.95, HBA 6, HBD 2, PSA 109.25, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: HAQFBGNRXYPSQF-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor by mouse vas deferens assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): CCN(CC)CCCNc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LZABREAZSRZKOW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 527.61, ALogP 5.23, HBA 5, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): CN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LOTDJSIGSZFYQP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.59, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIKey: CLKIIDANGTWZHY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 516.56, ALogP 4.39, HBA 8, HBD 2, PSA 116.54, QED 0.32
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cn1
InChIKey: FIYWVLDBOIJBSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 441.47, ALogP 1.44, HBA 8, HBD 2, PSA 128.08, QED 0.48
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)nc1
InChIKey: HCCJJWRLOLTJKG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.5, ALogP 1.11, HBA 8, HBD 2, PSA 128.08, QED 0.45
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
InChIKey: OYYVWNDMOQPMGE-SDQBBNPISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human MKK7beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CCN(CC)CCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: MSXUGNLPKHOVHP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.6, ALogP 4.34, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: GJEQAQALXUPUOC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.59, ALogP 4.48, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): O=C(OCc1ccccc1)c1cccnc1
InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.24, ALogP 2.44, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): O=C(Nc1cccnc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FDIOKJLMNKSHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.5, ALogP 3.99, HBA 10, HBD 2, PSA 137.29, QED 0.3
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCO)cc2c2nc(-c3ccco3)nn12
InChIKey: JNAFDYCCZRUJGX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE 2029F20 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.38, ALogP 1.77, HBA 10, HBD 3, PSA 148.29, QED 0.4
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: AFNZSEVDWZQGKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 487.67, ALogP 4.99, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YNEHJMCKHQLISR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 346.41, ALogP 2.65, HBA 4, HBD 3, PSA 109.49, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UBLUOLPIUXDLLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP level in CHO cells transfected with human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.5, ALogP 4.52, HBA 7, HBD 0, PSA 89.57, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3O)o2)S1
InChIKey: OCDGTZUIGBFFHU-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.3, ALogP 2.98, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc(O)c3)o2)S1
InChIKey: NIGGPHOUZYQQAL-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 287.3, ALogP 2.98, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CCN(CC)CCCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: QFEHYLCTLSRBTJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 460.6, ALogP 4.18, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccc(OC)cn4)cc3)cc2n(C)c1=O
InChIKey: QQQVIQPNCAWTAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.55, ALogP 1.99, HBA 8, HBD 2, PSA 128.08, QED 0.39
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3O)o2)S1
InChIKey: YICAXAAHZCUKRE-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.3, ALogP 2.68, HBA 6, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccn3)o2)S1
InChIKey: URQJIVCOWCHMCI-XFFZJAGNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.29, ALogP 2.67, HBA 5, HBD 1, PSA 72.2, QED 0.85
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c(O)c1
InChIKey: HWGAIJRGZSBQBB-QPEQYQDCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 345.33, ALogP 2.76, HBA 7, HBD 2, PSA 105.84, QED 0.65
Compound (SMILES): CC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: SJBMDVVYJCULOW-JDRBWAEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 745.94, ALogP 3.22, HBA 8, HBD 4, PSA 170.85, QED 0.15
Compound (SMILES): CCNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: IMMRYWIKOQDHDP-WENCSYSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 625.77, ALogP 3.17, HBA 6, HBD 4, PSA 136.71, QED 0.22
Compound (SMILES): C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1
InChIKey: OKZQHKPYNKHJKC-BXOOBUKZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 637.78, ALogP 3.31, HBA 6, HBD 4, PSA 136.71, QED 0.21
Compound (SMILES): C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: LJFISZVCRAOHJW-GJCZEXATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 687.84, ALogP 4.35, HBA 6, HBD 4, PSA 136.71, QED 0.15
Compound (SMILES): C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ROHLWINGUSSOET-GAGCCFQVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 695.81, ALogP 3.11, HBA 7, HBD 4, PSA 165.22, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: MVZMAKPUNIWJGT-IEXUNWISSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-terminal fragment of sAPP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 596.73, ALogP 3.17, HBA 6, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): CCN(CC)CCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: BQMBKJNWEINKHF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.62, ALogP 4.73, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BDWVOWRQSIGIGX-KOSHJBKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 527.62, ALogP 3.05, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCCO)cc2c2nc(-c3ccco3)nn12
InChIKey: GFZYPXHAEKVIKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.41, ALogP 2.16, HBA 10, HBD 3, PSA 148.29, QED 0.38
Compound (SMILES): O=C(Nc1cccnc1)Nc1nc2nn(CCO)cc2c2nc(-c3ccco3)nn12
InChIKey: FJAUCAZBRUCCMC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.38, ALogP 1.77, HBA 10, HBD 3, PSA 148.29, QED 0.4
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccn4)s3)c2)CC1
InChIKey: ORLXLKYURVKUJC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 439.57, ALogP 3.74, HBA 7, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): CC(C)N1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: QJADDKYVLQKIJJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.65, ALogP 4.6, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCC2CCCN2CC2CCCCC2)ccc2c1CCCC2
InChIKey: WJKUUVHLJCAMEU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539.74, ALogP 5.91, HBA 5, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: GTRCYAYRRCMTDF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP level in CHO cells transfected with human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.53, ALogP 4.53, HBA 8, HBD 0, PSA 98.8, QED 0.31
Compound (SMILES): CN1CCN(c2[nH]ccc3nc(-c4nc(CCc5ccc(Cl)cc5)no4)cc2-3)CC1
InChIKey: DPJIXLAHFRJRIA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.92, ALogP 3.75, HBA 6, HBD 1, PSA 74.08, QED 0.53
Compound (SMILES): CN1CCCC1CCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: AAOMCRXLZYHHET-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 458.58, ALogP 3.93, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: KRCWUZIIYQCRKQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.6, ALogP 3.14, HBA 5, HBD 3, PSA 115.81, QED 0.49
Compound (SMILES): CC(C)CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: DBCFJBGCSOIBHU-BTYSJIOQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 639.79, ALogP 3.42, HBA 6, HBD 4, PSA 136.71, QED 0.2
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)cc21
InChIKey: DJEKAJRWTYNFPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 565.65, ALogP 2.34, HBA 9, HBD 1, PSA 118.87, QED 0.37
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(F)ccc3O)o2)S1
InChIKey: IQDLOUNBMCMZPG-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3O)o2)S1
InChIKey: TYJXVOWPGAWAHU-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 321.74, ALogP 3.63, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WPRPVWTQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: CLTFAZZUUWSIAO-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.65, ALogP 1.32, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CCN(CC)CCCNc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RHHLCZCACJIZMD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 494.06, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIKey: JCJKDJKCTJXHPY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP level in CHO cells transfected with human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.44, ALogP 2.88, HBA 8, HBD 2, PSA 116.54, QED 0.43
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: BVZYBSKEJKEJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-stimulated cAMP level in CHO cells transfected with human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.55, ALogP 4.81, HBA 7, HBD 1, PSA 90.52, QED 0.35
Compound (SMILES): CN1CCC(c2cccc3[nH]c(-c4nc(CCc5ccc(Cl)cc5)no4)cc23)CC1
InChIKey: XRRSGVAKNLABMJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.94, ALogP 5.47, HBA 4, HBD 1, PSA 57.95, QED 0.47
Compound (SMILES): CN1CCCC1CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RTHIORZAORGWSC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.61, ALogP 3.28, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: XRDHEAXJZUCXTL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.61, ALogP 3.28, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1CCCC2
InChIKey: BLBLUAHDQGANFH-ALCCZGGFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.56, ALogP 4.31, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CCN(C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCO
InChIKey: LYNWUIAQMAMYHR-JXMROGBWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.58, ALogP 3.39, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1
InChIKey: BWAPWBLINFCSAX-ZZHXQKOKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 570.8, ALogP 3.76, HBA 5, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1
InChIKey: RTXJBKDZSRSMLJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 587.62, ALogP 7.25, HBA 3, HBD 1, PSA 76.02, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: CLTFAZZUUWSIAO-YIPNQBBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 557.65, ALogP 1.32, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCn2ccnc2)ccc2c1CCCC2
InChIKey: UAAWCSSPBBXMKT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.55, ALogP 3.76, HBA 6, HBD 3, PSA 113.32, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cc(Cl)c(F)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: ZUIIROIYLCUMAG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.05, ALogP 5, HBA 5, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): CCN(CC)CCCNc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: HXBHSMRZDMRWBV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.64, ALogP 4.52, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CCN(CC)CCSc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CARQQZCXJJWMAJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.63, ALogP 4.64, HBA 5, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C3CCN(C(=N)N)CC3)CC2)c1
InChIKey: GPPGRYWMVDYMTH-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 589.77, ALogP 2.86, HBA 5, HBD 5, PSA 169.46, QED 0.2
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: HVNKTSWOTYAXPL-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 591.74, ALogP 2.76, HBA 6, HBD 6, PSA 187.48, QED 0.14
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Oc3ccccc3)nc2)CC1
InChIKey: OTGQDAVVEHBHSE-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 592.73, ALogP 2.16, HBA 7, HBD 6, PSA 200.37, QED 0.14
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: ZEWBVTHVYJHWAH-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 585.74, ALogP 0.26, HBA 7, HBD 8, PSA 233.37, QED 0.12
Compound (SMILES): CN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIKey: XXDJNJPGLULDCJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): CN1CCN(c2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2cccc(O)c2)CC1
InChIKey: OFQYESHFEQJLJU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.69, HBA 6, HBD 1, PSA 57.42, QED 0.74
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIKey: KSNSVNQHQZZXOD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.47, ALogP 5.94, HBA 1, HBD 1, PSA 19.03, QED 0.46
Compound (SMILES): CN(C)C[C@@H](O)Cn1cc(C2CCN(CC3CCCCCCC3)CC2)c2cc(F)ccc21
InChIKey: YEOANUDQDGQSQW-XMMPIXPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.65, ALogP 5.24, HBA 4, HBD 1, PSA 31.64, QED 0.63
Compound (SMILES): c1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: OSHPNNCEUZTANR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 400.53, ALogP 4.56, HBA 4, HBD 2, PSA 63.84, QED 0.53
Compound (SMILES): CN1CCC(N(C)c2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: AEXAYHMFAIXNSU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.47, ALogP 3.64, HBA 4, HBD 2, PSA 63.84, QED 0.59
Compound (SMILES): Cc1c(O)nc(Sc2ccccc2)nc1Cc1c(F)cccc1F
InChIKey: ROMCAYZHJKGTLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 K103N mutant in MT4 cells by MTT assay
Measurement: EC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 344.39, ALogP 4.51, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): Cc1c(O)nc(Sc2ccc(Cl)cc2)nc1Cc1c(F)cccc1F
InChIKey: RFNWXQWXVZTCAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 K103N mutant in MT4 cells by MTT assay
Measurement: EC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.83, ALogP 5.16, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): c1ccc(COc2cccc3c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)[nH]nc23)cc1
InChIKey: UIKVMQIVWDEOSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1
InChIKey: VKAMBSPXFFZIQB-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1R
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.51, ALogP 4.33, HBA 7, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3Cl)s2)cs1
InChIKey: AMNKYHFERGWVCB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 12237.92 nM (pChEMBL 4.909999847412109)
Descriptors: MW 449.8, ALogP 5.4, HBA 5, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CEVNTYRWLYLNLF-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): CN(C)Cc1nnc(-c2cccc(C(C)(C)C)c2)n1-c1cccc(O)c1
InChIKey: XTUDDOLKBSGVEE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CN(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIKey: VARCIQVXDHUYNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): Clc1ccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)cn(Cc3ccccc3)c2c1
InChIKey: HSQJWIXWIZYOJT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.05, ALogP 7.97, HBA 2, HBD 0, PSA 8.17, QED 0.26
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2)ccc2c1CCCC2
InChIKey: RTRXMZICIAUILM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.62, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCOCC2)ccc2c1CCCC2
InChIKey: LTNJGAGBPOYXRU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.6, ALogP 3.2, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(F)cccc3F)n2)cc1
InChIKey: RWLFVILYTQHYRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 K103N mutant in MT4 cells by MTT assay
Measurement: EC50 > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.41, ALogP 4.52, HBA 5, HBD 1, PSA 55.24, QED 0.67
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: AAXBQIIFZWWIIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y181C mutant in MT4 cells by MTT assay
Measurement: EC50 > 61400 nM (pChEMBL 4.211999893188477)
Descriptors: MW 407.32, ALogP 5.55, HBA 5, HBD 1, PSA 55.24, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc12
InChIKey: JMCCQVQPZUTZMI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): N#CC(Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: YJRDNSKPBMYKNH-DJNXLDHESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human DPP1
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 293.37, ALogP 1.81, HBA 3, HBD 2, PSA 78.91, QED 0.85
Compound (SMILES): N#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIKey: ONTXWGLODXXLKK-STQMWFEESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 4806 nM (pChEMBL 5.320000171661377)
Descriptors: MW 243.31, ALogP 0.99, HBA 3, HBD 2, PSA 64.92, QED 0.83
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCN2CCCC2)ccc2c1CCCC2
InChIKey: DWHBDJNJFOKNCK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.57, ALogP 3.57, HBA 5, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): Fc1cc2[nH]c(C(=C3CCN(CC4CC4)CC3)c3ccc(-c4cncnc4)cc3)nc2cc1C(F)(F)F
InChIKey: XKXIPIIMLKOLPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 507.54, ALogP 6.49, HBA 4, HBD 1, PSA 57.7, QED 0.31
Compound (SMILES): Oc1cccc(-n2cnnc2-c2ccc(-c3ccccc3)cc2)c1
InChIKey: MENDTFDIUWAVMQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): CN(C)CCc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIKey: GXCHDJZRSKYWDS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.04, HBA 5, HBD 1, PSA 54.18, QED 0.74
Compound (SMILES): Cc1c(O)nc(Sc2ccccc2)nc1Cc1c(Cl)cccc1Cl
InChIKey: QUNMWJOAPIBMTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y181C mutant in MT4 cells by MTT assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.3, ALogP 5.54, HBA 4, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): Cc1c(O)nc(Sc2ccc(F)cc2F)nc1Cc1c(Cl)cccc1Cl
InChIKey: UKFUSHNRNJTGQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 K103N mutant in MT4 cells by MTT assay
Measurement: EC50 > 60500 nM (pChEMBL 4.2179999351501465)
Descriptors: MW 413.28, ALogP 5.82, HBA 4, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl
InChIKey: INAZPZCJNPPHGV-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.19, ALogP 4.97, HBA 6, HBD 0, PSA 120.42, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: XLTZDJYVHJBZGB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 530.57, ALogP 7.57, HBA 3, HBD 1, PSA 55.71, QED 0.27
Compound (SMILES): Oc1cccc(-n2cnnc2-c2ccc3ccccc3c2)c1
InChIKey: VVFHMZNOUZIYLJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 3.79, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccsc1
InChIKey: NLWNSKCTNYPJQF-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 in human monocytes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.52, ALogP 5.22, HBA 4, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): O=C(O)C1CNC(c2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: DHVYHNBDKXSJGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.48, ALogP 5.75, HBA 4, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): Cc1c(O)nc(Sc2ccc(C#N)cc2)nc1Cc1c(Cl)cccc1Cl
InChIKey: JCHLEEJXVKVOGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y181C mutant in MT4 cells by MTT assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.31, ALogP 5.41, HBA 5, HBD 1, PSA 69.8, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc2occc2c1
InChIKey: DIHNBIJLWDSARE-ZRJLEYOISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4 transfected in human microsome using DEF fluorogenic substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.63, ALogP 4.16, HBA 4, HBD 2, PSA 91.65, QED 0.51
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: ZGTBPFPYIIGPEC-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 625.88, ALogP 4.13, HBA 5, HBD 5, PSA 180.75, QED 0.16
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Cc3ccncc3)cc2)CC1
InChIKey: OPRRBUYXVSMDBX-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 590.75, ALogP 1.96, HBA 6, HBD 6, PSA 191.14, QED 0.14
Compound (SMILES): N=C(N)NCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCNC(=N)N)CC2)cc1
InChIKey: ISIVCLJSXCJXFI-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 627.78, ALogP -0.22, HBA 7, HBD 10, PSA 269.25, QED 0.1
Compound (SMILES): COc1cccc(-n2c(-c3ccc(C(C)(C)C)cc3)nnc2N(C)C)c1
InChIKey: KMHZSWOKFAORBT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4.31, HBA 5, HBD 0, PSA 43.18, QED 0.7