lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCNc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YABHKFYISAIEEH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
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 A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta 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: 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 = 1890 nM (pChEMBL 5.71999979019165)
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: 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 = 2700 nM (pChEMBL 5.570000171661377)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 IRLL98 in MT4 cells by MTT assay
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
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 IRLL98 in MT4 cells by MTT assay
Measurement: EC50 > 66100 nM (pChEMBL 4.179999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
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: Activity at chimeric rat/human MCH1R by accumulation of GTPgammaS
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
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: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5138 nM (pChEMBL 5.289999961853027)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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: 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 > 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
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.62, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.47
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 IRLL98 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 K103N 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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 293.37, ALogP 1.81, HBA 3, HBD 2, PSA 78.91, QED 0.85
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
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.57, ALogP 3.57, HBA 5, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): Oc1cccc(-n2cnnc2-c2ccc(-c3ccccc3)cc2)c1
InChIKey: MENDTFDIUWAVMQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 K103N mutant in MT4 cells by MTT assay
Measurement: EC50 > 66300 nM (pChEMBL 4.177999973297119)
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 IRLL98 in MT4 cells by MTT assay
Measurement: EC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.28, ALogP 5.82, HBA 4, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): Oc1cccc(-n2cnnc2-c2ccc3ccccc3c2)c1
InChIKey: VVFHMZNOUZIYLJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
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 K103N mutant 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP450 2D6 transfected in human microsome using DEF fluorogenic substrate
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
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): COc1cccc(-n2c(-c3ccc(C(C)(C)C)cc3)nnc2N(C)C)c1
InChIKey: KMHZSWOKFAORBT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta 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
Compound (SMILES): CN1CCN(CCCNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: NJYWMJXFIMGVQL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.64, ALogP 3.11, HBA 6, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): c1cnc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1
InChIKey: PMTRYEMIYDPQRC-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 = 2000 nM (pChEMBL 5.699999809265137)
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: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14900 nM (pChEMBL 4.827000141143799)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.63, ALogP 6.35, HBA 5, HBD 2, PSA 73.07, QED 0.3
Compound (SMILES): CN(C)CC(C)(C)CNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: BJABRDLQNRAIQC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.61, ALogP 4.06, HBA 5, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCC(c3c[nH]c4ncccc34)CC1)C2
InChIKey: AWKSCYYXWJOSAA-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 = 2780 nM (pChEMBL 5.559999942779541)
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: 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 = 900 nM (pChEMBL 6.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 530 nM (pChEMBL 6.28000020980835)
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: 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 > 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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 1 nM (pChEMBL 9)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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: 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 > 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: 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 = 170 nM (pChEMBL 6.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
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): NCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NDGAVXCYJLOILK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.5, ALogP 2.83, HBA 5, HBD 4, PSA 121.52, QED 0.5
Compound (SMILES): c1ccc2c(-c3nc4cc(-n5ccnc5)ccc4[nH]3)[nH]nc2c1
InChIKey: MGCGYHDGYBKVBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.53, ALogP 3.04, HBA 5, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): CC(C)N(CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C(C)C
InChIKey: YKWWSOSEACKOKF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.64, ALogP 4.6, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCNCC2)c1
InChIKey: CYIQGJWVIMAQCK-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.73, ALogP 3.25, HBA 5, HBD 4, PSA 128.38, QED 0.25
Compound (SMILES): CN(C)c1nnc(-c2cccc(C(C)(C)C)c2)n1-c1cccc(O)c1
InChIKey: LSXXGRSRXNOSOV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): Fc1ccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c2c1
InChIKey: DVBJVGHTTIHWNV-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 = 900 nM (pChEMBL 6.050000190734863)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.52, ALogP 5.82, HBA 5, HBD 2, PSA 88.25, QED 0.47
Compound (SMILES): CCN(CC)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RDDOXORJOJSXJL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.59, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CC(c1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)OCc1ccccc1)[C@@H](C)O
InChIKey: MGKWXTIOHURCAH-LZDYDXGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated [3H]dopamine uptake in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 952.08, ALogP 1.32, HBA 12, HBD 10, PSA 313.04, QED 0.05
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ZKMNVMFJQHYVPV-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 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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.66, ALogP 2.6, HBA 5, HBD 4, PSA 142.37, QED 0.26
Compound (SMILES): CN(C)c1nnc(-c2cccc(-c3ccccc3)c2)n1-c1cccc(O)c1
InChIKey: LUUHHLNGWSPYFF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 1, PSA 54.18, QED 0.59
Compound (SMILES): Clc1cccc2c(C3CCN(CC4CCCCCCC4)CC3)c[nH]c12
InChIKey: PFOKKLNWASJYSD-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 = 430 nM (pChEMBL 6.369999885559082)
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: 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 = 2600 nM (pChEMBL 5.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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: 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 > 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: 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 = 4140 nM (pChEMBL 5.380000114440918)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): COc1cccc(-n2cnnc2-c2cccc(C(C)(C)C)c2)c1
InChIKey: LFWAVNRDCVJWNS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 4.24, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CN(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(O)c1
InChIKey: GYCSOBHVCMWJAF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 1, PSA 54.18, QED 0.59
Compound (SMILES): CN(C)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VXNZQTZFKFJIJI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.56, ALogP 3.43, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): c1cnc2[nH]cc(C3CCN(CC4CCCCC4)CC3)c2c1
InChIKey: WZIFGARJUREPNL-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 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 > 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 K103N mutant in MT4 cells by MTT assay
Measurement: EC50 > 61700 nM (pChEMBL 4.210000038146973)
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 230 nM (pChEMBL 6.639999866485596)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Reduction of matriptase-catalyzed pro-HGF to HGF processing
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): CC(C)(C)c1cccc(-c2nncn2-c2cccc(O)c2)c1
InChIKey: ADWNAWYRPYHKKB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.37, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cccc(-n2cnnc2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: XAUBIRVVXYSHLW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 4.24, HBA 4, HBD 0, PSA 39.94, QED 0.73
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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: 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 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: 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 = 340 nM (pChEMBL 6.46999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
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: 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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 388.94, ALogP 6.66, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(-c2nncn2-c2cccc(O)c2)cc1
InChIKey: UUMJQKKUJAZEEG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.78
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): CC(C)C(=O)N(Cc1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: YIDQELFNDQVLCQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.37, ALogP 4.04, HBA 5, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): Oc1cccc(-n2cnnc2-c2cccc(-c3ccccc3)c2)c1
InChIKey: XGXZTGGFJHBJDN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.36, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(CC2CCCCCCC2)CC1
InChIKey: SQLQPFWDGFNBPE-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 372.98, ALogP 6.67, HBA 1, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(C2Cc3cccc4cccc2c34)CC1
InChIKey: OGLIFFKVFKYPEO-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.95, ALogP 6.76, HBA 1, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1
InChIKey: JTKFRFMSUBOCIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): c1ccc2c(-c3nc4c(N5CCOCC5)cccc4[nH]3)[nH]nc2c1
InChIKey: RADDUEWPZUIFNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 319.37, ALogP 2.94, HBA 4, HBD 2, PSA 69.83, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4)n3)cc2)C1
InChIKey: ZYJFERBFOURDFL-OPAMFIHVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 5.19, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIKey: AEINVRKYWDZAKS-UZUQRXQVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.54, ALogP 5.58, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: IUZFOKCCMJNLLQ-QHCPKHFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): CN(C)c1nnc(-c2ccc3ccccc3c2)n1-c1cccc(O)c1
InChIKey: RQQBVBFYGSVQNK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.39, ALogP 3.86, HBA 5, HBD 1, PSA 54.18, QED 0.62
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(Cc4cccc5ccccc45)CC3)c2c1
InChIKey: IFANUTQMGTZRMI-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 358.46, ALogP 5.84, HBA 1, HBD 1, PSA 19.03, QED 0.49
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1
InChIKey: BBBYVYIYJFRBCC-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 342.5, ALogP 5.85, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): c1ccc2c(-c3nc4cc(N5CCOCC5)ccc4[nH]3)[nH]nc2c1
InChIKey: UUMSDVQHQXYOFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 319.37, ALogP 2.94, HBA 4, HBD 2, PSA 69.83, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: RBOQJYWZBIOHKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 332.41, ALogP 2.86, HBA 4, HBD 2, PSA 63.84, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIKey: QMNAPCZIOKPJDQ-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.44, ALogP 5.02, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): Cc1c(O)nc(Sc2ccc(F)cc2F)nc1Cc1c(F)cccc1F
InChIKey: KUFNFQHBXOOMBQ-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 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 380.37, ALogP 4.79, HBA 4, HBD 1, PSA 46.01, QED 0.52