lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc2c(NCc3ccccc3)ncnc12
InChIKey: MATCDJOSGXADJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor from A431 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)Cc3ccccc3)c2=O)c1F
InChIKey: VEZUKTIPDDOQAW-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.53, ALogP 4.03, HBA 6, HBD 1, PSA 79.25, QED 0.39
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: JSIMTCMZPRKMBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 503.67, ALogP 5.45, HBA 7, HBD 2, PSA 110.52, QED 0.47
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: OMRMJPJSXPRGHA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was evaluated for the inhibition of Cathepsin B
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 529.64, ALogP 3.94, HBA 5, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): CC(C)CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: SEANAGCTCGCPQM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 495.62, ALogP 3.4, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: UFTYIKMLGCMHID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 395.84, ALogP 3.38, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): COc1cc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)ccc1F
InChIKey: KKSVTGPVQOIRKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.82, ALogP 2.99, HBA 5, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C1CC(OCc2ccc(C(=N)N)cc2)=NO1)C(=O)OC
InChIKey: RLGOPIKASKJBHN-VYRBHSGPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.49, ALogP 0.77, HBA 9, HBD 4, PSA 174.42, QED 0.16
Compound (SMILES): CC(C)N(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: YAQZLVBSGFGLAC-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.51, ALogP 3.47, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(N)cc3)cncc2s1
InChIKey: BFDUIWWBUSVVMR-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 285.33, ALogP 2.77, HBA 5, HBD 2, PSA 91.23, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)c1ccc(C(=N)N)cc1)C(=O)O
InChIKey: RRUJJOMANFUDEN-BBRMVZONSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.46, ALogP -0.72, HBA 6, HBD 7, PSA 211.77, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(Cl)c6C)CC5)CC4)OCCO3)cc2)cc1
InChIKey: RSYVEDOZAAVCTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 639.21, ALogP 5.71, HBA 7, HBD 0, PSA 85.38, QED 0.33
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: ZDWVWKDAWBGPDN-UHFFFAOYSA-O
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): O=C1C(O)=C(c2ccc3ccccc3c2)C(=O)C(O)=C1c1ccccc1
InChIKey: HEMZKGQLXULANP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human insulin receptor tyrosine kinase (IRTK)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.35, ALogP 4.23, HBA 4, HBD 2, PSA 74.6, QED 0.68
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC
InChIKey: VZPAOLJPGFQEEK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.52, ALogP 2.32, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Br)c2-c2ccc(F)cc2)cc1
InChIKey: ZFPOIPOXORZJQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.25, ALogP 3.84, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CN(C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)C(CC(=O)O)N2)c1ccc(C(=N)N)cc1
InChIKey: IWCHQFARBPQTAE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet rich plasma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.57, ALogP 3.09, HBA 5, HBD 4, PSA 139.82, QED 0.28
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: YJVDVVFPGPAHQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.27, ALogP 3.5, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCNCC2)cc1
InChIKey: PXSDSRKJCWOYNE-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.5, ALogP 0.26, HBA 6, HBD 4, PSA 127.84, QED 0.47
Compound (SMILES): CCCOc1nccnc1C1CN2CCC1CC2
InChIKey: OMUAJMMRMCPDBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 247.34, ALogP 2.07, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CCOc1nccnc1C1CN2CCC1CC2
InChIKey: SBNIHWJIEHWPJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 233.31, ALogP 1.68, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](NC(C)C)C3CCCC3)c2=O)c1F
InChIKey: ADJBPNHWCPTGMK-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.6, ALogP 5.02, HBA 6, HBD 1, PSA 65.26, QED 0.42
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(CO)cc3)cncc2s1
InChIKey: HIWXBVVIOFUFNV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 300.34, ALogP 2.68, HBA 5, HBD 2, PSA 85.44, QED 0.78
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CZKPOZZJODAYPZ-LROMGURASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation collected with sodium citrate as anticoagulant
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 831.98, ALogP -1.84, HBA 11, HBD 11, PSA 323.89, QED 0.05
Compound (SMILES): C[C@@H]1CC2CC(=O)C=CN2c2ccc(Cl)cc21
InChIKey: YCLJIQZCIRKRBL-BFHBGLAWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 247.72, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)Cc3ccccc3)c2=O)c1F
InChIKey: VEZUKTIPDDOQAW-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 509.53, ALogP 4.03, HBA 6, HBD 1, PSA 79.25, QED 0.39
Compound (SMILES): CCCCCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: QOXPHJBVQZXAIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.49, ALogP 4.81, HBA 4, HBD 0, PSA 51.96, QED 0.55
Compound (SMILES): CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1
InChIKey: XEMTYGFOVBXDLG-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of GP2b/3a in human platelet-rich plasma assessed as reduction in collagen-induced platelet aggregation preincubated for 1 min followed by collagen addition by aggregometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.7, ALogP 3.88, HBA 6, HBD 2, PSA 102.8, QED 0.28
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: BQWHGKILBWBBEZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: WXSHDDWPXWECMG-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.39, ALogP -1.7, HBA 6, HBD 5, PSA 194.19, QED 0.24
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc1-2
InChIKey: ZNCGZGIDONZDAI-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.55, ALogP 2.1, HBA 8, HBD 5, PSA 195.88, QED 0.27
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: KYXDNECMRLFQMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.82, ALogP 2.99, HBA 5, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ODXQFEWQSHNQNI-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CN[C@@H](Cc1ccccc1)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: NIHBDCADKSUQLK-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 523.56, ALogP 4.29, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(CO)cc3)cncc2s1
InChIKey: DKSHLNJLLVFRRA-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 314.37, ALogP 2.94, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: HSCSARKJCAZJSX-WUJZJPHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 525.64, ALogP -2.35, HBA 7, HBD 9, PSA 239.61, QED 0.08
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NC(=O)OCc2ccccc2)C1O
InChIKey: GIYGXCZBMRFGDH-TYZCMFQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 168.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 604.67, ALogP 0.56, HBA 8, HBD 7, PSA 211.86, QED 0.12
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COC)cc3)cncc2s1
InChIKey: GXYJXZGVXBXDEB-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.39, ALogP 3.59, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2cccc(C(=O)NCCC(=O)O)c2)cc1
InChIKey: PYDZVGOOLWDXFB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.37, ALogP 1.43, HBA 4, HBD 5, PSA 145.37, QED 0.38
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)CCCC1CCNCC1
InChIKey: JAZCHODCSRBXHR-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fixed platelet aggregation
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 517.63, ALogP 0.18, HBA 6, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c(C(=O)NO)c1
InChIKey: FARMEEAGJWMFSZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 613.69, ALogP 5.37, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCC(C)C
InChIKey: LQJQAXVNUYULLT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 372.46, ALogP 1.81, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): CCCCCC1(CCCCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: QDGVMIHYRQXDIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 531.72, ALogP 6.37, HBA 7, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): CCC(C1=C(O)OC(CC(C)C)(CC(C)C)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: NENARFOUQNGAMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.67, ALogP 5.3, HBA 7, HBD 2, PSA 110.52, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: NTJUKOBMYGBALR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.69, ALogP 4.15, HBA 4, HBD 1, PSA 77.98, QED 0.71
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SWGSPVCVQPOXFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.85, ALogP 3.24, HBA 5, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](CC(C)C)NC(C)C)c2=O)c1F
InChIKey: XZWAJSUMTYXTCC-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 517.59, ALogP 4.87, HBA 6, HBD 1, PSA 65.26, QED 0.42
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: PQBNBLCBOHIBFG-ZZXKWVIFSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 > 715 nM (pChEMBL 6.145999908447266)
Descriptors: MW 413.46, ALogP 1.67, HBA 7, HBD 4, PSA 134.77, QED 0.42
Compound (SMILES): c1ccc(NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: HFUVLWMHYBXHPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against Acetylcholinesterase in rat brain
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.57, ALogP 6.59, HBA 3, HBD 2, PSA 36.95, QED 0.39
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: QWJGUZRSOSDRAN-QPJJXVBHSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.56, ALogP 2.91, HBA 7, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: HKXYPZQSYGTMCA-ZZXKWVIFSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.54, ALogP 2.65, HBA 7, HBD 2, PSA 106.78, QED 0.51
Compound (SMILES): c1cc(-c2cc[nH]n2)ccn1
InChIKey: FEBRHATXLQPYLJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 326000 nM (pChEMBL 3.490000009536743)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VVKYIUFJEDANQO-XWSJACJDSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 545.65, ALogP -2.76, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OLADVLSBDMEFSV-AQJXLSMYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1097.29
Compound (SMILES): C[C@@H](COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O
InChIKey: RVVTUJLHUHZYOD-MRXNPFEDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of glycoprotein IIb/III and platelet aggregation in human platelet rich plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.44, ALogP 2.9, HBA 5, HBD 1, PSA 65.9, QED 0.82
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1
InChIKey: HACSDXZWLLJKAM-HZCBDIJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.69, ALogP 6.63, HBA 4, HBD 1, PSA 68.54, QED 0.44
Compound (SMILES): CC1Cc2cc(-c3c(Cl)ncn3-c3ccc(S(C)(=O)=O)cc3)ccc2O1
InChIKey: ZNAQBURSZATEMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.88, ALogP 3.92, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: NNHMDUJPRLMUTO-MEMLXQNLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.71, ALogP 5.34, HBA 3, HBD 3, PSA 106.64, QED 0.36
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@@H](CN=C(N)N)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: NNHMDUJPRLMUTO-OYRHEFFESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.71, ALogP 5.34, HBA 3, HBD 3, PSA 106.64, QED 0.36
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(NCc3c[nH]c4ccccc34)c12
InChIKey: IQFCTZDMWNSJPP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Tested for inhibitory activity against AK in an in vitro cell-free enzyme assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.52, ALogP 3.6, HBA 8, HBD 3, PSA 117.87, QED 0.37
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COCCOC)cc3)cncc2s1
InChIKey: BOOKJZATIDHCNY-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.45, ALogP 3.61, HBA 6, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): C1=CC2N=C3CCCCC3=C(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)C2C=C1
InChIKey: PRYRMSLFNNPLDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against Acetylcholinesterase in rat brain
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.73, ALogP 7.46, HBA 4, HBD 2, PSA 49.31, QED 0.34
Compound (SMILES): Cn1cc(C2=C(O)C(O)=C(c3ccccc3)C(=O)C2=O)c2ccccc21
InChIKey: AJYHOWJQVXCRRS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human insulin receptor tyrosine kinase (IRTK)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.35, ALogP 3.57, HBA 5, HBD 2, PSA 79.53, QED 0.55
Compound (SMILES): CO[C@@H]1[C@H](O)CC[C@](O)(C=O)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: TZRRSJQRYUDZPT-JQOWZUPLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibitory activity against purified recombinant human Methionine Aminopeptidase 2 (MetAP2)
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 298.38, ALogP 1.22, HBA 5, HBD 2, PSA 79.29, QED 0.45
Compound (SMILES): N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@H](CCc3ccc(F)cc3)[C@@H](O)[C@H]2Cc2ccc(F)cc2)c1
InChIKey: GNPYXBMOZFIQNG-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 642.71, ALogP 4.77, HBA 6, HBD 6, PSA 158.5, QED 0.06
Compound (SMILES): CNc1cc(CN2C(=O)N(Cc3ccc(F)c(NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F
InChIKey: FBLZUMZFBQKWIR-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 aspartyl protease.
Measurement: Ki = 4.909 nM (pChEMBL 8.3100004196167)
Descriptors: MW 584.71, ALogP 6.46, HBA 4, HBD 3, PSA 67.84, QED 0.19
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CNC(=O)C(F)(F)F)C3)o1)C(C)(C)CCC2(C)C
InChIKey: IVJALXBXDAWLCM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.67, ALogP 6.74, HBA 3, HBD 2, PSA 71.34, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CN)C3)o1)C(C)(C)CCC2(C)C
InChIKey: ZULJJCAYLALRFV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.67, ALogP 6.02, HBA 3, HBD 2, PSA 68.26, QED 0.57
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MNRITTZGGLPDBP-POFDKVPJSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 934.11, ALogP -2.67, HBA 11, HBD 11, PSA 385.5, QED 0.02
Compound (SMILES): Nc1nc(O)c2ncn(Cc3cccc(CCCP(=O)(O)O)c3)c2n1
InChIKey: ZHCSJYGAAKMBOG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.31, ALogP 1.27, HBA 7, HBD 4, PSA 147.38, QED 0.48
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3OCCCP(=O)(O)O)c2n1
InChIKey: OJNSVMIPSNMEFV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 379.31, ALogP 1.11, HBA 8, HBD 4, PSA 156.61, QED 0.35
Compound (SMILES): CCCOc1c(OCCCOP(=O)([O-])O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.[K+]
InChIKey: SKQBSRYLMISHKB-VROPFNGYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 646.65, ALogP 4.33, HBA 11, HBD 2, PSA 173.35, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cncc2-c2ccc(F)cc2)cc1
InChIKey: MLDZBZHEHYVWBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.08, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)O
InChIKey: BCSUWOZFWWBYSX-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 405.52, ALogP 5.25, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
InChIKey: ISUOMOOYAOQQPZ-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 661.88, ALogP 8.05, HBA 7, HBD 3, PSA 111.55, QED 0.05
Compound (SMILES): CN(CCCOc1ccc(Cc2ccc(F)cc2)cc1)CCC(=O)O
InChIKey: RDQSRZBNHMILDC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 345.41, ALogP 3.59, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C1C(O)=C(c2cccc3ccccc23)C(=O)C(O)=C1c1ccccc1
InChIKey: SETKMPWGTDSJQK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human insulin receptor tyrosine kinase (IRTK)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.35, ALogP 4.23, HBA 4, HBD 2, PSA 74.6, QED 0.68
Compound (SMILES): CSc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: XGAVKLLYKCBUQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.91, ALogP 4.32, HBA 5, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n(C/C=C/c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)o1
InChIKey: QDBPJVCXGUVWLH-OWOJBTEDSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 460.33, ALogP 4.46, HBA 5, HBD 1, PSA 77.23, QED 0.55
Compound (SMILES): O=c1[nH]c(=O)n(C/C=C/c2cc(OCc3ccc(Cl)c(Cl)c3)ccc2Cl)o1
InChIKey: SOPRFGZSFQDPIP-OWOJBTEDSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 427.67, ALogP 4.38, HBA 5, HBD 1, PSA 77.23, QED 0.63
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc1-2
InChIKey: UCOXRAFKABNQQG-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 541.54, ALogP 1.38, HBA 9, HBD 6, PSA 221.9, QED 0.23
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)S(=O)(=O)c1ccc2c(c1)CCc1nc(N)nc(O)c1-2
InChIKey: NIJYHRXKCCSJSA-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 579.59, ALogP 1.41, HBA 9, HBD 5, PSA 213.11, QED 0.22
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OLADVLSBDMEFSV-FQDIPHCISA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1097.29
Compound (SMILES): COc1cc(/C=C/Cn2oc(=O)[nH]c2=O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIKey: ONXZPZPAFUDOSV-NSCUHMNNSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 423.25, ALogP 3.74, HBA 6, HBD 1, PSA 86.46, QED 0.63
Compound (SMILES): Nc1nc(O)c2ncn(Cc3cccc(COCCP(=O)(O)O)c3)c2n1
InChIKey: PYKIAEBUIBMDDT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.31, ALogP 0.86, HBA 8, HBD 4, PSA 156.61, QED 0.35
Compound (SMILES): CCC(C1=C(O)OC(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: ISFVZYLEJUPXFH-JTNWUBTKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 525.67, ALogP 5.06, HBA 7, HBD 2, PSA 110.52, QED 0.52
Compound (SMILES): CC(C)COC(=O)NC(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C
InChIKey: IUZHSMGDOMNJSI-YNEXMFEJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for wild type NS3 protease
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 633.13, ALogP 3.77, HBA 6, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2N1CCNCC1
InChIKey: LBFVXHPJYBTANV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 313.83, ALogP 2.83, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): CCCCS(=O)(=O)NC(CC#Cc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIKey: XXKSQVUDIFBORE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 504.61, ALogP 0.99, HBA 7, HBD 4, PSA 150.36, QED 0.35
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CCP(=O)(O)O)c2n1
InChIKey: HUKSVHVNPDSCKS-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.29, ALogP 0.88, HBA 7, HBD 4, PSA 147.38, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): Nc1ccc2cccc(Nc3ncccn3)c2n1
InChIKey: HKWYQWIBPAFXEK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 237.27, ALogP 2.35, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: YLVLFSASFDTMCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.79, ALogP 2.98, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cc3ccccc3o2)cc1
InChIKey: GPXRCKZFHKYHJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.83, ALogP 4.34, HBA 5, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: DVHLUSILYSNCAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cnccc2O)cc1
InChIKey: MZKQWOFUQWOBQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.8, ALogP 2.7, HBA 6, HBD 1, PSA 85.08, QED 0.79
Compound (SMILES): CN(CCCCOc1ccc(Cc2ccccc2)cc1)CC(=O)O
InChIKey: OAVRMRXWXZXAJC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DYBNJWAVLCSTJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 347.83, ALogP 3.15, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: BSGWENRJMHCCLG-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.42, ALogP 3.35, HBA 6, HBD 1, PSA 83.67, QED 0.62
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: LYRAUVQNSQSXKF-OATREDKOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 561.63, ALogP -2.4, HBA 9, HBD 7, PSA 232.59, QED 0.11
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CCCC(=O)O)CCC[C@@]23C)C1
InChIKey: SULJGIKDKXUDLN-LDNYZGLHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 344.54, ALogP 6.38, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(N4CCN(C)CC4)cc3)cncc2s1
InChIKey: COBAUFUDBBKSJO-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.49, ALogP 3.2, HBA 6, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OC
InChIKey: GNJHJSFIVPQAOQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.45, ALogP 1.96, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ODIICCQEAZXXEI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.48, ALogP 2.35, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIKey: XKHFYMXHVSZNOX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 468.55, ALogP 3.53, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): CC/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: WUVFFECPGGKGMQ-VGOFMYFVSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.38, ALogP 5.24, HBA 5, HBD 1, PSA 77.23, QED 0.46
Compound (SMILES): CCCC1(CCc2ccc(F)cc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: VKYLSQJAUPMEOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.67, ALogP 5.78, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1CCCCN1C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IJAKQUBZCNIJPD-LBPRGKRZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.38, ALogP 1.45, HBA 7, HBD 0, PSA 91.37, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=S)P(=O)(O)O
InChIKey: XZTCVMGTFXITNZ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 433.6, ALogP 6.04, HBA 3, HBD 3, PSA 86.63, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cc(Br)co2)cc1
InChIKey: PHCQCCQGWHJYNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.67, ALogP 3.95, HBA 5, HBD 0, PSA 65.1, QED 0.67
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NC(=O)OCc2ccccc2)C1O
InChIKey: JCPAEYOQOCMVAW-UNFSCDGZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 312.5 nM (pChEMBL 6.5)
Descriptors: MW 604.67, ALogP 0.56, HBA 8, HBD 7, PSA 211.86, QED 0.12
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NC(=O)OCc2ccccc2)C1O
InChIKey: KCKDNMVEALSCLE-HVUWCZLESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 312.5 nM (pChEMBL 6.5)
Descriptors: MW 633.5, ALogP 0.17, HBA 8, HBD 7, PSA 211.86, QED 0.13
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1
InChIKey: KUJQEQAVMNFFAO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 302.37, ALogP 2.28, HBA 4, HBD 1, PSA 54.71, QED 0.83
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nc3ccccc3nc2O)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: ZICFUBRBXPMNJQ-OFTICUHGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 641.71, ALogP -1.15, HBA 10, HBD 8, PSA 252.82, QED 0.09
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc3ccccc3n2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: RMSOJTRFERBDMB-TYZCMFQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnnc3ccccc23)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: UOXKNDNZAKELCW-ASPAYWPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 625.71, ALogP -0.85, HBA 9, HBD 7, PSA 232.59, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6C)CC5)CC4)OCCO3)cc2)cc1
InChIKey: BQSUSBHVSCBKEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 604.77, ALogP 5.05, HBA 7, HBD 0, PSA 85.38, QED 0.37