lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(C#N)c3n2)CC1
InChIKey: VXHLHYPOHKQMNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.45, ALogP 2.85, HBA 6, HBD 0, PSA 56.8, QED 0.72
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Br)c2)n1
InChIKey: DXNNAWYNODHJCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at S1P2 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.31, ALogP 5.28, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): COc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: PAGPVSQZNPBQLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCC(O)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: YTNQLXVWNVGYJS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to monkey recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 657.78, ALogP 7.24, HBA 7, HBD 2, PSA 91.64, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3nc(Cl)ccc3n2)CC1
InChIKey: GSYFEKZSWFXBAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.85, ALogP 2.71, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(Br)ccc3n2)CC1
InChIKey: OZGYKPPQUQUAJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.31, ALogP 3.43, HBA 5, HBD 0, PSA 33.01, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(I)ccc3n2)CC1
InChIKey: LAVWIAQCYKFCMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.31, ALogP 3.27, HBA 5, HBD 0, PSA 33.01, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(N4CCOCC4)c3n2)CC1
InChIKey: UKYZTZPUJPHXDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.55, ALogP 2.81, HBA 7, HBD 0, PSA 45.48, QED 0.63
Compound (SMILES): COc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIKey: PBSBPEBXURPARK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at S1P2 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 4.53, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PXSATUQXASGWQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 2.77, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: LIKNBEXRGCISBC-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 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 471.52, ALogP 4.8, HBA 6, HBD 1, PSA 81.29, QED 0.39
Compound (SMILES): Nc1cccc2c1nc(NC(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: UNGYPXFMYYJLOR-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.41, ALogP 2.87, HBA 7, HBD 2, PSA 107.31, QED 0.46
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIKey: JVYYPXLIZVPGAD-GHXNOFRVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.29, ALogP 3.18, HBA 6, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): COc1ccc(-n2nc3c(NC(C)=O)nc4c(N)cccc4n3c2=O)cc1
InChIKey: AJAKSDKKOWTRGD-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 364.37, ALogP 1.58, HBA 8, HBD 2, PSA 116.54, QED 0.53
Compound (SMILES): CC(=O)Nc1nc2c(N)cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: KTKFGKLOHICPDE-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 334.34, ALogP 1.57, HBA 7, HBD 2, PSA 107.31, QED 0.54
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KEOFEPBQPNRHDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.5, ALogP 3.99, HBA 10, HBD 2, PSA 137.29, QED 0.3
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2ccccc12
InChIKey: CXPIFTCBANXJNX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of MetAP1
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)Nc2ccccc2)C1=O
InChIKey: JYNUREYKNAJNLW-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: XHQMRBIQONBIFX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.53, ALogP 4.38, HBA 10, HBD 2, PSA 137.29, QED 0.27
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2
InChIKey: RRXVUYHFDBLTEL-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 331.39, ALogP 3.06, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O
InChIKey: KNVMNIVKKSUNLC-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by guinea pig ileum assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(CCSCCCCC(=O)O)C(=O)O
InChIKey: BMONDXDFXRPNKQ-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Binding affinity to human recombinant BHMT expressed in Escherichia coli by intrinsic tryptophan fluorescence studies
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 235.3, ALogP 0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: NYQXAUGPKPPXNS-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 546.54, ALogP 4.72, HBA 9, HBD 1, PSA 133.66, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: KSZJPQHIPKEEMF-NXZHAISVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
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), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
InChIKey: OYYVWNDMOQPMGE-SDQBBNPISA-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 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C(OCc1ccccc1)c1cccnc1
InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 405.38, ALogP 1.77, HBA 10, HBD 3, PSA 148.29, QED 0.4
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UBLUOLPIUXDLLI-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 = 5.2 nM (pChEMBL 8.279999732971191)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.3, ALogP 2.98, HBA 5, HBD 2, PSA 79.54, QED 0.83
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: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.73, ALogP 3.17, HBA 6, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCCO)cc2c2nc(-c3ccco3)nn12
InChIKey: GFZYPXHAEKVIKQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.38, ALogP 1.77, HBA 10, HBD 3, PSA 148.29, QED 0.4
Compound (SMILES): COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: GTRCYAYRRCMTDF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 515.53, ALogP 4.53, HBA 8, HBD 0, PSA 98.8, QED 0.31
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WPRPVWTQSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 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): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIKey: JCJKDJKCTJXHPY-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 = 1 nM (pChEMBL 9)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.55, ALogP 4.81, HBA 7, HBD 1, PSA 90.52, QED 0.35
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 585.74, ALogP 0.26, HBA 7, HBD 8, PSA 233.37, QED 0.12
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIKey: KSNSVNQHQZZXOD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
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 wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
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: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 3976 nM (pChEMBL 5.400000095367432)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
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: 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 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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]bremazocine from rat kappa 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): Clc1ccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)cn(Cc3ccccc3)c2c1
InChIKey: HSQJWIXWIZYOJT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 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): 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 wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
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 IRLL98 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
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): 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 IRLL98 in MT4 cells by MTT assay
Measurement: EC50 = 4910 nM (pChEMBL 5.309999942779541)
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 wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.28, ALogP 5.82, HBA 4, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccsc1
InChIKey: NLWNSKCTNYPJQF-IBGZPJMESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 IRLL98 in MT4 cells by MTT assay
Measurement: EC50 > 27600 nM (pChEMBL 4.559000015258789)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP450 2C19 transfected in human microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 320 nM (pChEMBL 6.5)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 627.78, ALogP -0.22, HBA 7, HBD 10, PSA 269.25, QED 0.1
Compound (SMILES): c1cnc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1
InChIKey: PMTRYEMIYDPQRC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 325.5, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: KLSKDJMVTVOREU-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 2, PSA 110.57, QED 0.34
Compound (SMILES): c1ccc(Oc2ccc3n[nH]c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: VFUZEFVLUHADNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 492.63, ALogP 6.35, HBA 5, HBD 2, PSA 73.07, QED 0.3
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCC(c3c[nH]c4ncccc34)CC1)C2
InChIKey: AWKSCYYXWJOSAA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.47, ALogP 5.19, HBA 2, HBD 1, PSA 31.92, QED 0.54
Compound (SMILES): Cn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2cccnc21
InChIKey: WAXLJMZPFIHYPG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.5, ALogP 5.2, HBA 3, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): c1cc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2cc1NCC1CCCCC1
InChIKey: HMKZBWZSRGIVPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511.72, ALogP 6.55, HBA 5, HBD 3, PSA 75.87, QED 0.27
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: JYJDBVCYQJCOFY-MHZLTWQESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 581.79, ALogP 3.02, HBA 5, HBD 6, PSA 178.25, QED 0.18
Compound (SMILES): OCCn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2cccnc21
InChIKey: KQNPGUMEIULVJR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.52, ALogP 4.66, HBA 4, HBD 1, PSA 41.29, QED 0.54
Compound (SMILES): CC(C)(C)C1CCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: WUGLXMZHDFSWIQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.54, ALogP 5.12, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: SMWFHLHWOOWYAP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): COC(=O)c1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: HUQYQFBIFGUUQQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.57, ALogP 4.35, HBA 6, HBD 2, PSA 90.14, QED 0.44
Compound (SMILES): N=C(N)NCCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JDNINFOPGNBPKV-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 563.73, ALogP 2.52, HBA 5, HBD 6, PSA 178.25, QED 0.12
Compound (SMILES): CC(=O)OC1CN(C2Cc3cccc4cccc2c34)CCC1c1cn(C)c2ncccc12
InChIKey: CESTVULNPDJEOK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): Cn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2O)c2cccnc21
InChIKey: VOHINDSZXQXORW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.5, ALogP 4.17, HBA 4, HBD 1, PSA 41.29, QED 0.56
Compound (SMILES): Fc1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: LRYKPJMJKRDDIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.52, ALogP 4.7, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): c1ccc(COc2ccc3c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)[nH]nc3c2)cc1
InChIKey: VDSFUPFAWFPWHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=N)N)CC2)c(C(C)C)c1
InChIKey: KLEBFXRZYSRXSC-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 583.8, ALogP 3.27, HBA 5, HBD 5, PSA 169.46, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCCN)CC2)c1
InChIKey: XZWRXRGAHZNWCO-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 521.69, ALogP 2.99, HBA 5, HBD 4, PSA 142.37, QED 0.24
Compound (SMILES): N=C(N)NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCNC(=N)N)CC2)c1
InChIKey: BKCHBFZGPMTYRC-QHCPKHFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 627.78, ALogP -0.22, HBA 7, HBD 10, PSA 269.25, QED 0.1
Compound (SMILES): c1ccc2c(-c3nc4cc(-n5ccnc5)ccc4[nH]3)[nH]nc2c1
InChIKey: MGCGYHDGYBKVBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 300.33, ALogP 3.29, HBA 4, HBD 2, PSA 75.18, QED 0.53
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: BLLBAGSMDDITHA-IPHXSNPTSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.49, ALogP 5.43, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): CN(C)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VLZBJMSSZWNYSA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 <= 48 nM (pChEMBL 7.318999767303467)
Descriptors: MW 417.53, ALogP 3.04, HBA 5, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCNCC2)c1
InChIKey: CYIQGJWVIMAQCK-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 497.67, ALogP 2.34, HBA 5, HBD 4, PSA 128.38, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=N)N)CC2)c1
InChIKey: NIWIENJDMXAAME-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 539.71, ALogP 1.95, HBA 5, HBD 5, PSA 169.46, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C3CCNCC3)CC2)c1
InChIKey: QACZHTZZUSYTGR-NDEPHWFRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 547.73, ALogP 3.25, HBA 5, HBD 4, PSA 128.38, QED 0.25
Compound (SMILES): Fc1ccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c2c1
InChIKey: DVBJVGHTTIHWNV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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(C3Cc4cccc5cccc3c45)CC2)c2ccc(F)cc21
InChIKey: HJYXTUROPMWWHU-RIBGEGAISA-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 471.62, ALogP 5.33, HBA 4, HBD 1, PSA 31.64, QED 0.41
Compound (SMILES): c1ccc2c(-c3nc4cc(OCCCN5CCCC5)ccc4[nH]3)[nH]nc2c1
InChIKey: GFMYTWVSAZEZRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.45, ALogP 3.97, HBA 4, HBD 2, PSA 69.83, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: DLHYZQMLROULHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.44, ALogP 2.85, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCC(F)(F)CC5)cc4)n3)cc2)C1
InChIKey: KRYWDAJMWJBMNZ-OPAMFIHVSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.52, ALogP 5.82, HBA 5, HBD 2, PSA 88.25, QED 0.47
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ZKMNVMFJQHYVPV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.84, ALogP 5.11, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLNWQCVTYJZHGE-VWLOTQADSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 507.66, ALogP 2.6, HBA 5, HBD 4, PSA 142.37, QED 0.26
Compound (SMILES): Clc1cccc2c(C3CCN(CC4CCCCCCC4)CC3)c[nH]c12
InChIKey: PFOKKLNWASJYSD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.96, ALogP 6.36, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): Clc1cccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c12
InChIKey: OEGLFKRSUMLJAB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.93, ALogP 6.45, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): c1ccc(COc2cccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c23)cc1
InChIKey: WDNZQFHFETZMGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIKey: WRIFEQYWHAWZRY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.48, ALogP 5.58, HBA 2, HBD 1, PSA 42.82, QED 0.5
Compound (SMILES): N#Cc1ccc2c(c1)c(C1=CCN(C3Cc4cccc5cccc3c45)CC1)cn2C[C@H](O)CN
InChIKey: CTZWWIABADGLMN-YFIOFSHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 448.57, ALogP 4.37, HBA 5, HBD 2, PSA 78.21, QED 0.48
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: ACVPPNXFXGZKPH-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: AQYYPSFZMCKSEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): c1cnc2[nH]cc(C3CCN(CC4CCCCC4)CC3)c2c1
InChIKey: WZIFGARJUREPNL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.45, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCCCCCN1CCC(c2c[nH]c3ncccc23)CC1
InChIKey: PFTBDOJJLQUYBG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.43, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c12
InChIKey: RQIXEOXMOHDTLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cn1
InChIKey: BXGQMSIGOYPUDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 IRLL98 in MT4 cells by MTT assay
Measurement: EC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 408.31, ALogP 4.94, HBA 6, HBD 1, PSA 68.13, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F
InChIKey: CUPLTRAPYIXFAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 4.06, HBA 6, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): Fc1ccc2c(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c2c1
InChIKey: OXZFNGHFFSZQER-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 368.46, ALogP 5.85, HBA 1, HBD 1, PSA 19.03, QED 0.47
Compound (SMILES): Clc1ccc2[nH]cc(C3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: NRIVFQIOYWIUPX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 324.86, ALogP 5.2, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BKOKSJAQZJNVPN-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): CCN(CC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TXKLMMKEDBOWEE-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 459.61, ALogP 4.21, HBA 5, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): c1ccc(Oc2ccc(CN3CCC(c4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: XKQJTYCXTBITAV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.5, ALogP 5.73, HBA 3, HBD 1, PSA 41.15, QED 0.48
Compound (SMILES): c1ccc2c(CN3CCC(c4c[nH]c5ncccc45)CC3)cccc2c1
InChIKey: OIAARQYDFVPWDI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 341.46, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.56
Compound (SMILES): O=C(O)CC1CNC(c2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: UNTMCOZQSGVJBE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 6.14, HBA 4, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1
InChIKey: DPOJEFZKFIWUGN-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B by fluorescence assay
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 307.4, ALogP 2.64, HBA 3, HBD 2, PSA 78.91, QED 0.86
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(Cc2cccc3ccccc23)CC1
InChIKey: AAVKSWRCTYHNEP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.94, ALogP 6.66, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@H](CC(=O)O)CN4)cc3)no2)cc1
InChIKey: DOAHOEVWZUKZMM-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@@H](CC(=O)O)CN4)cc3)no2)cc1
InChIKey: DOAHOEVWZUKZMM-LAUBAEHRSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(CC2CCCCCCC2)CC1
InChIKey: SQLQPFWDGFNBPE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.98, ALogP 6.67, HBA 1, HBD 1, PSA 19.03, QED 0.64