lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(CCC(=O)N(CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: HLAFXCFCWUNESK-VYVPPWFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 528.69, ALogP 5.15, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): O=C1CC(c2cccc(-n3cncn3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1
InChIKey: JFWHKBOYYMKFMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.44, ALogP 4.27, HBA 5, HBD 1, PSA 72.17, QED 0.49
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LCVBLFZMVRHDCP-OMLWRBBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.67, ALogP 5.11, HBA 4, HBD 2, PSA 81.08, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)Cc1ccc(F)cc1)C(=O)N1CCCCC1
InChIKey: KMLBTGNKLNCZLC-SJORKVTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 406.51, ALogP 0.46, HBA 4, HBD 5, PSA 137.33, QED 0.23
Compound (SMILES): COc1cccc(/C=C2\SC(=S)NC2=O)c1
InChIKey: ZXBRDIMYFRPBGK-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nccs1
InChIKey: XPKIPPYWISUECU-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 622.78, ALogP -1.02, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): O=C(O)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: WYMFCSSWFGRXIT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 291.31, ALogP 3.59, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): N[C@H]1CC[C@H]([C@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)CC1
InChIKey: CTKFXSVIDQTFTB-IOWQSWGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 609.77, ALogP 2.69, HBA 8, HBD 2, PSA 142.77, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccnc(Nc3ccncc3)n2)cc1
InChIKey: UVNOAYMKIPXECZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 292.3, ALogP 2.98, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): Nc1cc(Nc2nccc(-c3ccc(C(=O)O)cc3)n2)ccn1
InChIKey: DGOKEYPRKPBMHX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 307.31, ALogP 2.56, HBA 6, HBD 3, PSA 114.02, QED 0.68
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)cnc3[nH]c2=O)on1
InChIKey: BYBZEZJUTDVCPK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.77, ALogP 4.21, HBA 4, HBD 1, PSA 71.78, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1)c1ccc(O)c(Cl)c1
InChIKey: RMRAPHQWSNJEQR-KKMKTNMSSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 448.83, ALogP 5.41, HBA 4, HBD 2, PSA 70.92, QED 0.39
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2-c2ccsc2)c1Cl
InChIKey: PXEBQNDTKBRMDN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.31, ALogP 5.31, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2)c1Cl
InChIKey: DVGPNXPGQVVOPB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1ncccc1CNc1nncn1-c1cccc(Cl)c1Cl
InChIKey: WWYGMQSTXVLVMT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 334.21, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2Oc2cccnc2)c1Cl
InChIKey: VVKLJSZJADKCFH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): FC(F)(F)Oc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: LQTGIUCOAAUGKV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.16, ALogP 5.22, HBA 5, HBD 1, PSA 51.97, QED 0.67
Compound (SMILES): Clc1cccc(-n2ncnc2Nc2ccccc2N2CCOCC2)c1Cl
InChIKey: OKCAONOFWVEBKA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 390.27, ALogP 4.15, HBA 6, HBD 1, PSA 55.21, QED 0.73
Compound (SMILES): COc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: BMCXSUWZLWEQIW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 335.19, ALogP 4.33, HBA 5, HBD 1, PSA 51.97, QED 0.77
Compound (SMILES): CCOc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: OACHEDWRAXZFKB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 349.22, ALogP 4.72, HBA 5, HBD 1, PSA 51.97, QED 0.72
Compound (SMILES): CN(C(=O)NC1CCN(c2cc(Cl)cc(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: SYMLOKOWCQJGOQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.43, ALogP 3.03, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CN(C(=O)NC1CCN(c2ccc(F)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: QLLGDBSPFCBZLC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.98, ALogP 2.51, HBA 4, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): CN(C(=O)NC1CCN(c2ccccc2F)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: QLPSDTODEMUFGN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.53, ALogP 1.86, HBA 4, HBD 1, PSA 72.96, QED 0.82
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)cnc1C12CCC(c3nnc(-c4ccc(F)cc4)[nH]3)(CC1)CC2
InChIKey: UAXCWJFNZPJHSI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 495.52, ALogP 6.57, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)cnc1C12CCC(c3nc(-c4ccc(F)cc4)c[nH]3)(CC1)CC2
InChIKey: KYQUYWLJCGKCCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 494.54, ALogP 7.18, HBA 3, HBD 1, PSA 46.5, QED 0.31
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCCNC3)cc1
InChIKey: AJBWPHMWHDLIKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 333.41, ALogP 3.91, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): O=C(CCCC1CCN(Cc2cccc(Br)c2)CC1)c1ncco1
InChIKey: IKTMSSPPPROVNV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.31, ALogP 4.7, HBA 4, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: RPOYGOULCHMVBB-ADDDGJNWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.48, ALogP 4.87, HBA 3, HBD 1, PSA 47.56, QED 0.37
Compound (SMILES): CC(C)Cc1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: QRTRGDAIMCUVGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 285.37, ALogP 3.13, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)nc3c2CNCC3)cc1
InChIKey: LKGBTCMMESGPGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.36, ALogP 3.6, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): O=C(CCCC1CCN(C(=O)c2ccccc2)CC1)c1ncco1
InChIKey: CVFPHGFCTDPKCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.4, ALogP 3.58, HBA 4, HBD 0, PSA 63.41, QED 0.76
Compound (SMILES): Cn1ccnc1-c1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: PWCKQBRIMVSJCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.48, ALogP 4.95, HBA 4, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): C[C@H]1CN(CCC(=O)N(c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LZPSGESQYZAVOM-LAJKQIPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 500.64, ALogP 5.11, HBA 4, HBD 2, PSA 81.08, QED 0.43
Compound (SMILES): CC(C)CN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGOUNVLJIMXXBH-ALYLKEMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 480.65, ALogP 4.56, HBA 4, HBD 2, PSA 81.08, QED 0.52
Compound (SMILES): C[C@H]1CN(CCC(=O)N(CC2CC2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UQARLGBGMHPDGU-YRKLHJTHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.63, ALogP 4.32, HBA 4, HBD 2, PSA 81.08, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FWXWLUZMESYEFC-RTBURBONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.49, ALogP 1.69, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BBHOTQOVSMZDLJ-MNOVXSKESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.56, ALogP -2.22, HBA 8, HBD 9, PSA 237.98, QED 0.06
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)C1
InChIKey: XCVRAVMOZULGSZ-LCGRTSHQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 629.79, ALogP 2.79, HBA 7, HBD 3, PSA 152.79, QED 0.19
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3ccc(-c4nnn[nH]4)cc3)n2)ccn1)c1ccccc1
InChIKey: UEUYEHKEXODDCI-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 435.5, ALogP 4.64, HBA 8, HBD 3, PSA 117.19, QED 0.34
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3ccc(C(=O)NO)cc3)n2)ccn1)c1ccccc1
InChIKey: DOZYZCNUPNPALS-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.48, ALogP 4.57, HBA 7, HBD 4, PSA 112.06, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2ccnc(Nc3ccnc(N[C@@H](C)c4ccccc4)c3)n2)cc1
InChIKey: TUWAFLYINWOLMK-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.51, ALogP 4.81, HBA 6, HBD 3, PSA 91.83, QED 0.39
Compound (SMILES): Cc1cccc(C(C)(C)CN(CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: KHYSHJJULWERJD-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 566.51
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): Cn1cnc(-c2c(-c3ccccc3)c3cc(C#N)ccc3[nH]c2=O)c1
InChIKey: GGXQPHJRIPPTEA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.36, ALogP 3.47, HBA 4, HBD 1, PSA 74.47, QED 0.61
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2N2CCOCC2)c1Cl
InChIKey: MDXYIEGKALZVOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.29, ALogP 3.42, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): Clc1cccc(-n2ncnc2Nc2ccccc2)c1Cl
InChIKey: UFHVUMXDHVHCEP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 305.17, ALogP 4.32, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: LOVLZFNOBDCBGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 319.2, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): CCc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: HMJUAJBZORKFTE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 333.22, ALogP 4.88, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccc(C(N)=O)cc2o1
InChIKey: WCDVUVRREYDJLF-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 779.27, ALogP 3.47, HBA 10, HBD 4, PSA 227.94, QED 0.14
Compound (SMILES): CN(C(=O)NC1CCN(c2ccc(F)c(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: ZJJQZGVNMFPOGE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.52, ALogP 2, HBA 4, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): CN(C(=O)NC1CCN(c2ccc(Cl)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: JYACRUOSEYXPRQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.43, ALogP 3.03, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: JILKXZHKHQLZHW-PMWRMVHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.52, ALogP 2.22, HBA 6, HBD 2, PSA 112.13, QED 0.74
Compound (SMILES): Fc1ccc(-c2nc(C3CC3)nc3c2CNCC3)cc1
InChIKey: UOSAXXBVFWTNNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.32, ALogP 2.81, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CCC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: SEZKBGHGCWEXEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 285.37, ALogP 3.44, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): Fc1ccc(Cc2nc3c(c(-c4ccc(F)cc4)n2)CNCC3)cc1
InChIKey: ICXYYFPLSKPKJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.37, ALogP 3.66, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Fc1ccc(-c2nc(C3CCC3)nc3c2CNCC3)cc1
InChIKey: SWZHKOUBNRCMMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 283.35, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): Cc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccccc5)cc4NC(=O)C3)c2)c(C)n1
InChIKey: BNDLOWQLTPXTJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.51, ALogP 5.35, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): CC(C)(C)c1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: YXTJOVZVHZIUNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 285.37, ALogP 3.23, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccc(F)cc5)cc4NC(=O)C3)c2)cn1
InChIKey: LKAVVNWQCXGNTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 434.47, ALogP 5.18, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): C[C@H]1CN(CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: GCCTWQYTTRNIIF-FPDDQMOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 438.57, ALogP 3.54, HBA 4, HBD 2, PSA 81.08, QED 0.66
Compound (SMILES): CCN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MTENQNBJDQDMOV-IUGBQFMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.6, ALogP 3.93, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YJYUIXQWAGWQFA-FPDDQMOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.57, ALogP 3.58, HBA 4, HBD 3, PSA 89.87, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](CC1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: TYNNJUAZOXULKB-RTBURBONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.54, ALogP 2.41, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)NCCC(Cn1cncn1)C1CCCCC1
InChIKey: XDPKKXZLQXHONB-ROPPNANJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.5, ALogP 2.69, HBA 5, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21
InChIKey: QLLMSVODMSYWKA-ACRUOGEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 536.64, ALogP 0.19, HBA 7, HBD 4, PSA 166.51, QED 0.14
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1-c1cnc[nH]1
InChIKey: HEOZOQPSOOSDNX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.77, ALogP 4.24, HBA 2, HBD 2, PSA 61.54, QED 0.58
Compound (SMILES): N#Cc1ccc2[nH]c(=O)c(-c3cnc[nH]3)c(-c3ccccc3)c2c1
InChIKey: HJONPENWUASLHT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.33, ALogP 3.46, HBA 3, HBD 2, PSA 85.33, QED 0.59
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YZRPOCXUTRHLGV-VABKMULXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 643.81, ALogP 2.48, HBA 9, HBD 5, PSA 196.67, QED 0.06
Compound (SMILES): CS(=O)(=O)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: AYZHJPKAKMQFQQ-HJOGWXRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 705.89, ALogP 1.14, HBA 10, HBD 5, PSA 221.58, QED 0.06
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]n1
InChIKey: MYEZZPURINWAGY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.79, ALogP 4.55, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-XRKRLSELSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): COc1cccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)c1
InChIKey: LPCDOMMRICKOBC-JDXGNMNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): COc1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)oc2c1
InChIKey: WVLCXRDKCAAKBC-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 766.27, ALogP 4.38, HBA 10, HBD 3, PSA 194.08, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccc(O)cc2o1
InChIKey: YUDLQKQJNUUVQA-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 752.25, ALogP 4.07, HBA 10, HBD 4, PSA 205.08, QED 0.15
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): CN(C(=O)NC1CCN(c2ccc(Cl)cc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: PDEKBIVGJUKSPI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.99, ALogP 2.37, HBA 4, HBD 1, PSA 72.96, QED 0.8
Compound (SMILES): CN(C(=O)NC1CCN(c2ccc(Br)cc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: QIXIRTKXVCFNRH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 473.44, ALogP 2.48, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(OC(C)(C)C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)nc2)CC1
InChIKey: BORSWYHHUMGIIB-MSODBVRSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 455.6, ALogP 1.79, HBA 6, HBD 2, PSA 100.79, QED 0.68
Compound (SMILES): CN(C(=O)NC1CCN(c2ccc(F)cc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: QLMGKQKZFRZMLV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.53, ALogP 1.86, HBA 4, HBD 1, PSA 72.96, QED 0.82
Compound (SMILES): Cc1ccccc1N1CCC(NC(=O)N(C)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: ZMJVRHCNVHFVCN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.57, ALogP 2.03, HBA 4, HBD 1, PSA 72.96, QED 0.83
Compound (SMILES): Cn1c(-c2ccc(OC(F)F)cc2)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: XGJVPMFKZYENRO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.51, ALogP 5.82, HBA 7, HBD 0, PSA 78.86, QED 0.34
Compound (SMILES): Cn1c(-c2ccc(C=O)cc2Cl)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: BWRXEWQJJDSTJX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.95, ALogP 5.68, HBA 7, HBD 0, PSA 86.7, QED 0.33
Compound (SMILES): Fc1ccc(-c2nc(C3CCCC3)nc3c2CNCC3)cc1
InChIKey: JHWYCTGSHIXUNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 297.38, ALogP 3.59, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: XAGHLFTZTQQKMD-VWJDFLIZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.97, ALogP 4.8, HBA 6, HBD 1, PSA 99.08, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: MKVDTCNMTYYTHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 383.42, ALogP 4.44, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CNCC3)cc1
InChIKey: ZUHRRJVOTSODOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.38, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): O=C(CCCC1CCN(Cc2ccccc2Br)CC1)c1ncco1
InChIKey: GMQOWFUSPHDVQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 391.31, ALogP 4.7, HBA 4, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccccc3F)cc2N1
InChIKey: YEAILLALDWAZBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.45, ALogP 4.87, HBA 4, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DSBWZVBDMGPVLK-KDSXSNECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.59, ALogP 3.92, HBA 4, HBD 3, PSA 89.87, QED 0.58
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KSBKSXFVNXPLNA-PKSNBKSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.64, ALogP 4.86, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BEVAPXFMQBERFQ-KDSXSNECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.54, ALogP 3.19, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: VADQRJNCGGKONM-OAQYLSRUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430, ALogP 3.69, HBA 5, HBD 1, PSA 77.04, QED 0.76
Compound (SMILES): COc1c(O)c(C(=O)/C=C/c2ccccc2)cc2ccoc12
InChIKey: WYESHVSRNPCQPO-BQYQJAHWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition in Kv1.3 expressed in human Jurkat cells by patch clamp method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.31, ALogP 4.04, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(OC)c3occc3c2OC)c1
InChIKey: JOVVJVRPVLASBR-BQYQJAHWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition in Kv1.3 expressed in human Jurkat cells by patch clamp method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.36, ALogP 4.35, HBA 5, HBD 0, PSA 57.9, QED 0.49
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3ccc(CC(=O)O)cc3)n2)ccn1)c1ccccc1
InChIKey: CIAQJJGORODQOS-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.49, ALogP 5.08, HBA 6, HBD 3, PSA 100.03, QED 0.36
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3ccc(N(C)C)cc3)n2)ccn1)c1ccccc1
InChIKey: BLBTWIJIFUJSHH-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.53, ALogP 5.52, HBA 6, HBD 2, PSA 65.97, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3cccc(C(=O)O)c3)n2)ccn1)c1ccccc1
InChIKey: ZTTUPJFWRXUMBM-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 12990 nM (pChEMBL 4.889999866485596)
Descriptors: MW 411.47, ALogP 5.15, HBA 6, HBD 3, PSA 100.03, QED 0.39
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cn1
InChIKey: KJPHCDRIBYSNBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.55, ALogP 4.33, HBA 7, HBD 1, PSA 114.99, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-XRKRLSELSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): CC(=O)c1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIKey: ZQGLVPVLNNTXIS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 436.58, ALogP 1.92, HBA 5, HBD 1, PSA 90.03, QED 0.71
Compound (SMILES): CN(C(=O)NC1CCN(c2cccc(C#N)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: CIVVEZUMLRAOGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.55, ALogP 1.59, HBA 5, HBD 1, PSA 96.75, QED 0.8
Compound (SMILES): COc1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIKey: DCACMNZYGJDLHZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.57, ALogP 1.73, HBA 5, HBD 1, PSA 82.19, QED 0.78
Compound (SMILES): CN(C(=O)NC1CCN(c2cccc(Br)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: DPGHOYIMBHAKEW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 473.44, ALogP 2.48, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: FQJZZTVOUBXBSP-KFLCZLSXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.56, ALogP 1.87, HBA 6, HBD 2, PSA 106.78, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: XAGHLFTZTQQKMD-QSVLQNJRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 453.97, ALogP 4.8, HBA 6, HBD 1, PSA 99.08, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: DCODHURRXZDVAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 329.45, ALogP 3.73, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): O=C(CCCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ncco1
InChIKey: GGRPJDSYSCGDAH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 346.86, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: UFNOVPGGHCFBLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 333.41, ALogP 3.56, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCC(=O)c2ncco2)CC1
InChIKey: SGTCYQJYLQBIMY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.41, ALogP 3.67, HBA 5, HBD 0, PSA 72.64, QED 0.77
Compound (SMILES): Fc1ccc(Cc2nc3c(c(-c4ccc(F)cc4)n2)CCNCC3)cc1
InChIKey: RCRKYHCZNIGMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 351.4, ALogP 3.7, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): O=C(CCCC1CCNCC1)c1ncco1
InChIKey: PKVYQZQOXHRPTR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 222.29, ALogP 2.03, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COc1c(C(=O)/C=C/c2ccccc2)cc(OC)c2occc12
InChIKey: VSLAMGMSLPXUIL-CMDGGOBGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition in Kv1.3 expressed in human Jurkat cells by patch clamp method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.33, ALogP 4.35, HBA 4, HBD 0, PSA 48.67, QED 0.52
Compound (SMILES): COc1cccc(/C=C(\C)C(=O)c2c(O)c(OC)c3occc3c2OC)c1
InChIKey: GWJAVGKJRGYHHL-ZRDIBKRKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition in Kv1.3 expressed in human Jurkat cells by patch clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.39, ALogP 4.45, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): C[C@H](Nc1cc(Nc2nccc(-c3ccc(C(=O)O)cc3)n2)ccn1)c1ccccc1
InChIKey: PAFLIZUAOHVXFH-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.47, ALogP 5.15, HBA 6, HBD 3, PSA 100.03, QED 0.39
Compound (SMILES): COC(=O)c1ccc(-c2ccnc(Nc3ccnc(N[C@@H](C)c4ccccc4)c3)n2)cc1
InChIKey: GSAKLYFYKHKDEK-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.49, ALogP 5.24, HBA 7, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIKey: CWBJELZFIFDKMX-QXTIUPHPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding activity against human alpha thrombin
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 625.8, ALogP 3.64, HBA 7, HBD 5, PSA 153.3, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: YRXHPMDKEZLJQE-SVBPBHIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 596.76, ALogP 4.44, HBA 6, HBD 4, PSA 141.27, QED 0.08
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1-c1ccc[nH]1
InChIKey: DAOXXVMQYTUSKV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 320.78, ALogP 4.84, HBA 1, HBD 2, PSA 48.65, QED 0.55
Compound (SMILES): Nc1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: RXDHJXUKBGSFRS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 337.77, ALogP 4.09, HBA 4, HBD 2, PSA 84.91, QED 0.58