lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)cc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PNPRTGZRPXCJFN-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 353.29, ALogP 3.4, HBA 3, HBD 1, PSA 43.84, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: PQGKRUNQFUMZQM-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.34, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F
InChIKey: HRPXFEWNYGNBNG-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.43, ALogP 2.14, HBA 4, HBD 1, PSA 83.71, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: LOTNXXFJKBJHID-OCCSQVGLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 487.47, ALogP 2.67, HBA 4, HBD 1, PSA 83.71, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HLSYGDSWXJGENX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human whole blood assessed as eosinophil shape change
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.35, ALogP 2.49, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIKey: XRMUPVMLIVXXAW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human whole blood assessed as eosinophil shape change
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.37, ALogP 2.22, HBA 6, HBD 1, PSA 113.05, QED 0.75
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NYOPRXQTXYICBQ-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3nccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWQRVSJZLRCHNE-CYBMUJFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 1.83, HBA 6, HBD 1, PSA 105.39, QED 0.68
Compound (SMILES): CCSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WXQUVTDLXMNHNT-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 318.49, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CSc1ccccc1C(=O)N(c1ccccc1)[C@H]1CCNC1
InChIKey: FLOGKESFYXJKPK-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.44, ALogP 3.42, HBA 3, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: IGKPIVYFTICMLH-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.4, ALogP 3.3, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: HPPVWRRONLIBLV-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
InChIKey: OBUDLVVVWDLOTN-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)c1nc2ccccc2[nH]1
InChIKey: VYRRFOXJWMIUHF-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 525.61, ALogP 2.71, HBA 6, HBD 4, PSA 141.41, QED 0.27
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccccn2)c1)NC(=O)c1ccccc1
InChIKey: XWMHXUUSBYGQDC-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KYXSQGDWDGTJNF-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced contraction
Measurement: Kd = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 661.8, ALogP 2.77, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnn2)c1)NC(=O)c1ccccc1
InChIKey: BKBPVMYBRCWYHF-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnco2)c1)C(=O)NCC#N
InChIKey: TXEWBLHLNYNUAG-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.49, ALogP 1.75, HBA 8, HBD 2, PSA 138.73, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(C#N)c12
InChIKey: KNWGEVZOUCQOLE-VWLOTQADSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 531.59, ALogP 4.92, HBA 6, HBD 3, PSA 149.5, QED 0.29
Compound (SMILES): c1ccc2c(c1)CCN2CCN1CCc2ccccc21
InChIKey: GOVGXMFTKMWFCG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CN)o2)c1)C(=O)NCC#N
InChIKey: NVOCHHPUHMFGSJ-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.53, ALogP 1.21, HBA 9, HBD 3, PSA 164.75, QED 0.42
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: ZWZGWXZGAUJLHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CC(C)CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: KGMWKNNGHUFCIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.5, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCCC1
InChIKey: QFYMDUCDSOJYQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 374.48, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNC3)Oc3ccccc32)cc1
InChIKey: VJIOWLHENKXJHM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.47, ALogP 3.72, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H]2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cn1
InChIKey: GKICFSXEQRMXJB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1C
InChIKey: WNCQWOMFQNVVTP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1O
InChIKey: PPPGYYODAWSTAS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): c1ccc(NNc2ccccc2)cc1
InChIKey: YBQZXXMEJHZYMB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 184.24, ALogP 3.13, HBA 2, HBD 2, PSA 24.06, QED 0.72
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1
InChIKey: PXUAIMJAHKAYPP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 394.56, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(C)cc2)cc1)C(=O)O
InChIKey: WMMXNIPBRIKWTB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O
InChIKey: LUTLDXKHISCIJB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.59, ALogP 6.15, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccccc1
InChIKey: UDMWGWVSQAZLRW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of YPTP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.49, ALogP 4.43, HBA 5, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O
InChIKey: KAAZONMQZCIBTC-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.26, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): CN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: DDHSIUUOIYFUOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.46, ALogP 3.75, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1
InChIKey: AVFYUSOOXDDQAW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.49, ALogP 3.92, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1
InChIKey: GIEBQTVDYXTBCS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 3.62, HBA 5, HBD 0, PSA 33.53, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(N3CCC(N(C)CC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: TVKCCIBAUDHHBL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.61, ALogP 4.42, HBA 6, HBD 0, PSA 42.76, QED 0.54
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(NCC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: GHZHZIJXYOTTAA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.55, ALogP 4.21, HBA 5, HBD 1, PSA 42.32, QED 0.65
Compound (SMILES): CN(C)CCN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: SULKMHQPINMVTR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.55, ALogP 3.69, HBA 5, HBD 0, PSA 27.54, QED 0.59
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4ccnc4)CC3)nc3ccccc32)cc1
InChIKey: ZQXPNWSXFWKXRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 375.45, ALogP 4.26, HBA 5, HBD 0, PSA 38.88, QED 0.53
Compound (SMILES): Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIKey: YGQQBKYVKLZEMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 0, PSA 38.88, QED 0.51
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: UZTWTKGFIWIYEJ-HJNYFJLDSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat renin
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.66, ALogP 2.59, HBA 7, HBD 3, PSA 123.35, QED 0.28
Compound (SMILES): CC[C@@H](C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: YUZALEJJOXEEJU-FRPAHBMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 526.7, ALogP 3.07, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2
InChIKey: WSZHJFHSCUWOJZ-YZXAJQSBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 526.7, ALogP 3.07, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): Cc1cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c1O
InChIKey: OQQWENIODLCZHS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 656.78, ALogP 7.13, HBA 8, HBD 8, PSA 179.58, QED 0.1
Compound (SMILES): COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: IJOLYFZBLJPKPI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 coincubated with compound
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.43, ALogP 4.95, HBA 5, HBD 2, PSA 82.17, QED 0.44
Compound (SMILES): CC[C@@](C)(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: PPABEUFJNVWETL-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): CC(=O)c1cccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)c1
InChIKey: PLMACRZMDZRVLD-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.44, ALogP 3.7, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(Br)cc4)cc3)[C@H]2C1
InChIKey: CORVHUIUUFFPND-APWZRJJASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 357.3, ALogP 4.26, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIKey: KSDBWRGNYBMBEZ-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.4, ALogP 5.69, HBA 5, HBD 2, PSA 76.38, QED 0.36
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: VSOXNKKUQGJVEA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccccn1
InChIKey: HKZVOVXCSIZDAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 282.22, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)nc3ccccc23)n[nH]1
InChIKey: VAKWGLDYQAWDPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 448.55, ALogP 5.9, HBA 7, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccn1
InChIKey: SUYUTNCKIOLMAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  597 nM (pChEMBL 6.223999977111816)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccn1
InChIKey: IPJHLASKULRGRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCCc6ccc(CC)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1
InChIKey: YZSWLOZYXMVNST-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 728.84, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.06
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C(=O)O)C(C)C)c1
InChIKey: GDSCCLCHSVBGDJ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.97, ALogP 7.27, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: FGKVCWDGKBIRKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1ccccn1
InChIKey: DVMQKRGCWAAYQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 264.23, ALogP 2.94, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: MAPNDWGAIMFUJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.31
Compound (SMILES): CC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 747.83, ALogP 5.23, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CCC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A in human KYSE-150 cells assessed as increase in H3K9me3 level
Measurement: EC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 373.37, ALogP 3.71, HBA 6, HBD 3, PSA 108.47, QED 0.5
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN(CC)CC)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: KQRDVNUCOWRFLN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.44, ALogP 4.72, HBA 7, HBD 2, PSA 93.37, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: NKGRTRASISLCCZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 306.34, ALogP 1.14, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: DKTYDWAJILHINP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.99, ALogP 4.42, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: UTCUOTDVVXFCLJ-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 547.07, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.24
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: LDJWWIWFNZKBTC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@](C)([C@@H](C)O)NC2=O)cc1
InChIKey: DZDQWFNMESAOEG-CGJUFGRASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1515.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CRBKELXXBMEXSB-SODMQAKCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1297.62
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: CCIBPTVMFATULO-VSRKPHPHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1310.35
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: VABWJEMMIDGNDC-SWDBKDPZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1075.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IMSYGYSLWIQMRP-XGTQXBEESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1334.64
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)cc(-c2ccco2)n1
InChIKey: IYBSZQMNYVYEJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Nc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MPXGXZJPDNLULM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 1.23, HBA 7, HBD 3, PSA 132.95, QED 0.66
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: OUYFJAPLMHCKHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3cc(N4CCN(C)CC4)ccc3c1CCN2CCc1ccccc1
InChIKey: AAWMAJBBHSVQCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 481.64, ALogP 4.9, HBA 5, HBD 1, PSA 47.63, QED 0.44
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-ZVDHGWRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1Cl
InChIKey: BEYHYOYOCMIKPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2c(O)cccc2C1
InChIKey: DQMMOHPPKACCQN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: AIBSVCNXTNBLRF-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 451.53, ALogP 3.93, HBA 7, HBD 0, PSA 74.51, QED 0.47
Compound (SMILES): CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIKey: OMFNSKIUKYOYRG-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 = 26074.7 nM (pChEMBL 4.579999923706055)
Descriptors: MW 397.52, ALogP 4.93, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: VLDUQTLOJSSOIR-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in Escherichia coli assessed as cortisol level after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 1.87, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: QZOQZFJSAYISAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 303.41, ALogP 3.28, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2O)CCC4=O
InChIKey: SWJBYJJNDIXFSA-KUHUBIRLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.32, ALogP 2.21, HBA 5, HBD 1, PSA 84.58, QED 0.8
Compound (SMILES): N#Cc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor by filtration binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: HQTPDPUYZDOBGZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: VJCACPMAAVZCPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: RUMNCJSUPKAMTM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CCc2ccccc2CC1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: HRXSTBZYYQOBSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.97, HBA 5, HBD 1, PSA 84.15, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)[nH]c3nc(N(C)C)ncc23)CC1
InChIKey: ADAZZWTYEBRRHE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 60.52, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)nc(C)n23)CC1
InChIKey: LYHPSWFRVIYURV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.48, ALogP 2.99, HBA 6, HBD 0, PSA 45.9, QED 0.71
Compound (SMILES): Cc1cc(C)cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: XGRUEGXUKKXMFE-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2c1CCCC2
InChIKey: XYRYUJFFRVXTSV-FQEVSTJZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 3.2, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): Cc1nn(C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MYBHYCWWPQBNSP-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.36, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnc3cc(C)nc(C)n23)CC1
InChIKey: VGIPYYQGXWSQEJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: WVSBGSNVCDAMCF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 382.46, ALogP 6.25, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=c1cc(O)nc(SCc2ccccc2Cl)[nH]1
InChIKey: DSJYNPLTSJKLJG-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.73, ALogP 2.42, HBA 4, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-]
InChIKey: QYOYLHDCZNMWNQ-GHFJOUEHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic M2 receptor
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 470.66, ALogP 4.75, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): N#Cc1ccnc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1
InChIKey: HQWMAFCDWCDARE-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): CC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: NPLNAXBGJDKWEL-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 407.38, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F
InChIKey: HRPXFEWNYGNBNG-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 461.43, ALogP 2.14, HBA 4, HBD 1, PSA 83.71, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: LOTNXXFJKBJHID-OCCSQVGLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 487.47, ALogP 2.67, HBA 4, HBD 1, PSA 83.71, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HLSYGDSWXJGENX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity against prostaglandin E2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.35, ALogP 2.49, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIKey: XRMUPVMLIVXXAW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as inhibition of PGD2-mediated attenuation of forskolin-induced cAMP accumulation incubated for 60 mins by scintillation counting method
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.37, ALogP 2.22, HBA 6, HBD 1, PSA 113.05, QED 0.75
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NYOPRXQTXYICBQ-OAHLLOKOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3nccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWQRVSJZLRCHNE-CYBMUJFWSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 1.83, HBA 6, HBD 1, PSA 105.39, QED 0.68
Compound (SMILES): CCSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WXQUVTDLXMNHNT-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 318.49, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: IGKPIVYFTICMLH-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.4, ALogP 3.3, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: HPPVWRRONLIBLV-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 338.45, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
InChIKey: OBUDLVVVWDLOTN-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccccn2)c1)NC(=O)c1ccccc1
InChIKey: XWMHXUUSBYGQDC-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KYXSQGDWDGTJNF-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 661.8, ALogP 2.77, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnn2)c1)NC(=O)c1ccccc1
InChIKey: BKBPVMYBRCWYHF-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnco2)c1)C(=O)NCC#N
InChIKey: TXEWBLHLNYNUAG-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.49, ALogP 1.75, HBA 8, HBD 2, PSA 138.73, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(C#N)c12
InChIKey: KNWGEVZOUCQOLE-VWLOTQADSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 531.59, ALogP 4.92, HBA 6, HBD 3, PSA 149.5, QED 0.29
Compound (SMILES): c1ccc2c(c1)CCN2CCN1CCc2ccccc21
InChIKey: GOVGXMFTKMWFCG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.37, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.84