lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3cccc4ccsc34)[C@@H]1C2
InChIKey: PRAQOLJQDLFDPN-QDZVRNECSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4cc(O)ccc34)[C@@H]1C2
InChIKey: XBMHFWWINKBETI-MFJOXFORSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O
InChIKey: PUTUUAYFZXHMSI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 399.44, ALogP 2.92, HBA 6, HBD 2, PSA 94.09, QED 0.38
Compound (SMILES): c1ccc(CO[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZIFAINJUDMIJOM-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: KMLVACYJGWFFAW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.56, ALogP 3.75, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): C=CCc1ccccc1Oc1cncc2sc(C(N)=O)cc12
InChIKey: BFEKSHZVCSSDIT-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 310.38, ALogP 3.92, HBA 4, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): CCCCCCCCCc1ccc(CNCC(F)CC(=O)O)cc1
InChIKey: RFNNVHCCTIWJLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.48, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): CCCCCCCCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: OIHQEZCJZGBZER-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro inhibitory potency against VCAM-1 receptor in human endothelial cells (ELISA assay)
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 382.53, ALogP 6.09, HBA 4, HBD 1, PSA 65.21, QED 0.43
Compound (SMILES): c1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: KRGHFGLVEIKPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.56, ALogP 3.94, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): CCCCCCCCCc1ccc(CNCCC(F)(F)C(=O)O)cc1
InChIKey: GJSCDTCSBXBNCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.47, ALogP 5.18, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3Br)cncc2s1
InChIKey: POPWZVOEYKJKQC-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.65, ALogP 4.6, HBA 4, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): O=C(O)CCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: PREDFJJTVISLLW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 321.38, ALogP 4.81, HBA 3, HBD 1, PSA 63.33, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(F)cc3)cncc2s1
InChIKey: VWWWVULOOUGQGU-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 153 nM (pChEMBL 6.815000057220459)
Descriptors: MW 288.3, ALogP 3.33, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: SNFLPWUCINBUSV-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 326.42, ALogP 4.49, HBA 4, HBD 1, PSA 65.21, QED 0.77
Compound (SMILES): CC(C)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: JLBMTUOIXPSEBV-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 312.39, ALogP 4.31, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): Nc1ccc2cccc(O)c2n1
InChIKey: UFVLIVCXTIGACT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ARJKYPLGKHVBPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 442.61, ALogP 4.53, HBA 5, HBD 1, PSA 52.98, QED 0.41
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)CC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: IEOOUUUGLBHOIM-MLCCFXAWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.49, ALogP 1.12, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): CCCCCCCn1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)n1
InChIKey: JNAQEIPNFVZKSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 395.44, ALogP 2.97, HBA 6, HBD 3, PSA 113.16, QED 0.35
Compound (SMILES): CCCCCCCCC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: NSEVTFLGGHULPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.44, ALogP 4.28, HBA 3, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: AERBGYMOICIFRM-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement.
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 279.38, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PCGXWSCASZVBJT-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 251.33, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): NC1=NC(=O)C(c2ccccc2)O1
InChIKey: NRNCYVBFPDDJNE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 176.18, ALogP 0.6, HBA 3, HBD 1, PSA 64.68, QED 0.68
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)OC
InChIKey: NTIDCRDXZDIPPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 413.47, ALogP 3.01, HBA 7, HBD 1, PSA 83.09, QED 0.38
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc[nH]3)[C@@H]1C2
InChIKey: JHFJJZDYPUTFGU-XYHDIVKCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.48, ALogP 4, HBA 2, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): CCC(N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIKey: LFIMCYFWWBLEGS-XJIUDMAQSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required to inhibit of N-methyl-D-aspartic acid (NMDA) receptor produced by oocytes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Cc1nnc(O)nc1NCc1ccc(Cl)cc1
InChIKey: LXHRVYBKTPIEMY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 250.69, ALogP 2.15, HBA 5, HBD 2, PSA 70.93, QED 0.87
Compound (SMILES): CCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WFMGEMPWKRJJHM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 438.3, ALogP 4.07, HBA 4, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: IYOGKTIRIRHPOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 355.46, ALogP 4.64, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: IEEJSEQJVHAWCD-CIXVHWRMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.56, ALogP 6.45, HBA 4, HBD 2, PSA 91.12, QED 0.25
Compound (SMILES): COCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: MTHAQRUNOBWZQZ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.37, ALogP 3.33, HBA 5, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C#N)cc3)cncc2s1
InChIKey: STZJHKYUSSOJOA-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 309.35, ALogP 3.32, HBA 5, HBD 1, PSA 75.01, QED 0.81
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(Cl)c3)cncc2s1
InChIKey: LIVRSWZNTAGKAI-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): c1cc2[nH]cc(CCN3CCCC3)c2cc1-n1cnnc1
InChIKey: WYXPLVWYFDBFBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 281.36, ALogP 2.39, HBA 4, HBD 1, PSA 49.74, QED 0.8
Compound (SMILES): c1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: NRYCUQFVARKWSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.56, ALogP 3.54, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): Oc1ccc(CCNCCCc2ccccc2)cc1
InChIKey: SJSNYEZWGGSNKY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.36, ALogP 3.16, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: HXDPHSXYLHIVSE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.43, ALogP 4.25, HBA 2, HBD 3, PSA 69.56, QED 0.37
Compound (SMILES): CCCCCCCc1ccc(CCCCNCCCP(=O)(O)O)cc1
InChIKey: LSZRFUXALRHLHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.49, ALogP 4.68, HBA 2, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: BDZJQGMIIWGSHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 357.43, ALogP 4.08, HBA 3, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): CCOCCOCCOCC(F)(F)c1ccc(Oc2cncc3sc(C(=O)NC)cc23)cc1
InChIKey: JMJICFDZSPGFFM-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.53, ALogP 4.61, HBA 7, HBD 1, PSA 78.91, QED 0.36
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cncc2sc(C(N)=O)cc12
InChIKey: GXKBEYDVXWUWKQ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Oc2cncc3sc(C(N)=O)cc23)c1
InChIKey: ALINQTRPGZPPSN-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.37, ALogP 3.8, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN(CCO)CCO)cc3)cncc2s1
InChIKey: UBIYQKXFSXDRGL-ZZXKWVIFSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.55, ALogP 1.6, HBA 8, HBD 4, PSA 138.01, QED 0.3
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: RTMXGSLXWFFVFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 3 nM [3H]R5020 binding to progesterone receptor of human T47D cell cytosol
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 282.3, ALogP 3.49, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(N3CCOCC3)ccc2S1(=O)=O
InChIKey: CONIWPMBHVSSRT-ZQRQZVKFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.55, ALogP 0.99, HBA 6, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): CCCCCCCCC(O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: AMJOZICHTKJDOI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.46, ALogP 4.13, HBA 3, HBD 4, PSA 89.79, QED 0.29
Compound (SMILES): CCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)cc2)cc1
InChIKey: SHISURVONRMBAW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 389.48, ALogP 5.13, HBA 2, HBD 3, PSA 69.56, QED 0.35
Compound (SMILES): CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: IRVXUNWKLKIDOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.43, ALogP 1.93, HBA 5, HBD 1, PSA 52.98, QED 0.78
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: LHNMAPVBKWRJSP-LROBGIAVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 551.64, ALogP 0.84, HBA 8, HBD 2, PSA 148.18, QED 0.33
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WECRLAZSZWCWDE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.35, ALogP 4.85, HBA 4, HBD 3, PSA 88.02, QED 0.25
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1
InChIKey: NYKCGQQJNVPOLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.4, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)c(F)c3)cncc2s1
InChIKey: RLPRYNHUBJVIBD-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.75, ALogP 3.98, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: KPVZKFZUHBUISH-QPJJXVBHSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.48, ALogP 1.93, HBA 7, HBD 4, PSA 120.78, QED 0.41
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(C)=O)cc3)cncc2s1
InChIKey: PLTDSVDNFDQSDM-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.38, ALogP 3.65, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl)C(c1ccccc1)c1ccccc1
InChIKey: ZEQISCWXSBUQIT-VUKWIJDPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1050.63
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: RBSBNDWTINCGLA-HWEVAMLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1030.21
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: MAYPPTYEEGIGNJ-VUKWIJDPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1016.18
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1ccccc1C(=O)O
InChIKey: CQVSAVCRPRFIPA-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.73, ALogP 1.6, HBA 8, HBD 7, PSA 200.23, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Cc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: SNVBUMRNXKMZON-GUYCJALGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.46, ALogP -1.19, HBA 6, HBD 7, PSA 211.77, QED 0.15
Compound (SMILES): COC(=O)c1ccc(CCNC(=O)C(CS)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)OCC(C)C)c(Cl)c1
InChIKey: OAZXWBLENZSFCH-KOENEWCDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 659.2, ALogP 2.35, HBA 9, HBD 6, PSA 189.23, QED 0.1
Compound (SMILES): COC(=O)c1ccc(CCNC(=O)C(CS)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)OCC(C)C)cc1
InChIKey: WFXOVJQDDKQOGV-KOENEWCDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 624.76, ALogP 1.69, HBA 9, HBD 6, PSA 189.23, QED 0.1
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O
InChIKey: VNHWCJGVVCSWFF-UMVBOHGHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 479.52, ALogP 1.86, HBA 6, HBD 4, PSA 150.9, QED 0.31
Compound (SMILES): COC(=O)c1cccc(CCNC(=O)C(CS)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)OCC(C)C)c1
InChIKey: KGZMFNFXYFUTEC-KOENEWCDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 624.76, ALogP 1.69, HBA 9, HBD 6, PSA 189.23, QED 0.1
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1ccc(C(=O)O)cc1Cl
InChIKey: BMZCNNDNFOPBLI-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 645.17, ALogP 2.26, HBA 8, HBD 7, PSA 200.23, QED 0.12
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1ccc(C(=O)O)cc1
InChIKey: OHCVWGFALBQESO-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 610.73, ALogP 1.6, HBA 8, HBD 7, PSA 200.23, QED 0.12
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1cccc(C(=O)O)c1
InChIKey: YZDIZFNWRGPEQP-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 610.73, ALogP 1.6, HBA 8, HBD 7, PSA 200.23, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1
InChIKey: WNQVKQXJPZWMHG-AKQSQHNNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 566.72, ALogP 2.05, HBA 7, HBD 6, PSA 162.93, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)N2CCC3(CC2)C(=O)N(c2ccc(C(=N)N)cc2)C(=O)N3C)C(=O)O)cc1
InChIKey: PTCAILJEBSBIHE-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 584.66, ALogP 1.25, HBA 7, HBD 4, PSA 194.27, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N(C)CCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: MUEDKVDEGFPHPS-HWEVAMLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1030.21
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)NOCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: XCUYYOPASQHWDC-FNMDYEDDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1036.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: LSRHLQQHYODVDV-FNMDYEDDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1048.11
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: ACPKTBUAADMPRF-JNLIVQRCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1002.16
Compound (SMILES): CCCCS(=O)(=O)NC(CC#Cc1ccc2nc(C)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIKey: VDBHFNUSPLDZQF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.64, ALogP 2.01, HBA 7, HBD 3, PSA 130.39, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: WZFJXIKSGKCGRW-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 605.7, ALogP -4.19, HBA 10, HBD 8, PSA 281.5, QED 0.06
Compound (SMILES): COC(=O)c1ccccc1CCNC(=O)C(CS)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)OCC(C)C
InChIKey: OIOXHUMKTVWLLS-KOENEWCDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 624.76, ALogP 1.69, HBA 9, HBD 6, PSA 189.23, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: YROXKHKMMWFHOY-ZVNYPHDXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1034.12
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1ccccc1
InChIKey: HZODIBVAIXKMAU-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 566.72, ALogP 1.91, HBA 7, HBD 6, PSA 162.93, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl
InChIKey: JUNILPPLMPRAMQ-AKQSQHNNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 601.17, ALogP 2.7, HBA 7, HBD 6, PSA 162.93, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1
InChIKey: ZEVITBRWABIHBJ-GSDHBNRESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 598.77, ALogP 2.27, HBA 6, HBD 6, PSA 153.7, QED 0.14
Compound (SMILES): C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)NC(CC(=O)O)c2ccccc2)C1=O
InChIKey: BQTUWUXJPAYSPB-XLDIYJRPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human gel filtered platelet aggregation induced by ADP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.46, ALogP 1.07, HBA 5, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)Nc1ccccc1C1CC1)C(c1ccccc1)c1ccccc1
InChIKey: SAVFZQZSNVYHQD-HWEVAMLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1028.2
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NC1Cc2ccccc2C1)C(c1ccccc1)c1ccccc1
InChIKey: LQNYMEUBMGCKCU-HWEVAMLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1028.19
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: LQAQLNCKFMWKPW-VUKWIJDPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1022.23
Compound (SMILES): Cc1c(C(=O)NCCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N3CCC4(CC3)OCCO4)cc2)n1C
InChIKey: RICJMQPMDYTFRX-QWLKJFPMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.59, ALogP 1.5, HBA 8, HBD 3, PSA 146.31, QED 0.39
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cnc(N2CCN(C3CCNCC3)CC2)s1
InChIKey: HWPUQFFXBNMTKS-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation in platelet rich plasma
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.65, ALogP 0.18, HBA 9, HBD 4, PSA 143.97, QED 0.36
Compound (SMILES): O=C(CCCC1CCNCC1)NCC(=O)N[C@H](CCc1c[nH]c2ccccc12)C(=O)O
InChIKey: WDRKDCBKBCRZSK-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation in platelet rich plasma (PRP)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.53, ALogP 1.96, HBA 4, HBD 5, PSA 123.32, QED 0.37
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)Cc2nnnn2-3)cc1
InChIKey: SXAVWARGHMNBCH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.42, ALogP 0.63, HBA 8, HBD 4, PSA 180.18, QED 0.32
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: P05106
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)[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: P05106
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): 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: P05106
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): 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: P05106
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): 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: P05106
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): 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: P05106
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): 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: P05106
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): 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: P05106
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: P05106
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): 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: P05106
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): 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: P05106
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): CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(C#Cc3ccc(C(=N)N)cc3)ccc21
InChIKey: ZGISQAAIGWPLSR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.43, ALogP 1.26, HBA 4, HBD 3, PSA 127.79, QED 0.4
Compound (SMILES): CC(C)CC(=O)N[C@@H](CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O
InChIKey: OPSRUAAFZJIVQO-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.48, ALogP 1.88, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: XKFYFSNOQRUIAO-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of unactivated human platelet aggregation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 492.51, ALogP 0.01, HBA 9, HBD 5, PSA 210.06, QED 0.22
Compound (SMILES): CCOC(=O)CCN(c1ncc(-c2ccc(C(=N)NC(=O)OCC)cc2)s1)C1CCN(CC(=O)OCC)CC1
InChIKey: UWGFMPBTVIRWLP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation
Measurement: IC50 > 90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 559.69, ALogP 3.67, HBA 11, HBD 2, PSA 134.15, QED 0.17
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)cc1
InChIKey: IEPGKKVDERKGDN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.39, ALogP 2.44, HBA 4, HBD 4, PSA 133.34, QED 0.48
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)O)CO3)cc1)N1CCOCC1
InChIKey: LOLMVTRGQZKBHS-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 423.47, ALogP 2.62, HBA 5, HBD 3, PSA 111.95, QED 0.5
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1
InChIKey: SEQAMEBLAGCPKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.38, ALogP 2.39, HBA 4, HBD 4, PSA 125.5, QED 0.48
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1
InChIKey: MMLXGMVDEZYNBK-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 20 uM ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.52, ALogP 0.38, HBA 7, HBD 6, PSA 204.68, QED 0.16
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1ccccc1
InChIKey: UTLUMEAXMVYDSF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.48, ALogP 3.14, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1
InChIKey: DCQCDEPHHWZADO-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.48, ALogP 3.48, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1cccc(F)c1
InChIKey: JAUBDECGBYELOG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.47, ALogP 3.28, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(CCC1CCc2cc3c(nc2C1)NCCC3)NCC(C(=O)O)c1ccc2c(c1)OCC2
InChIKey: ZIYZOTDZIZBOGY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 449.55, ALogP 3.24, HBA 5, HBD 3, PSA 100.55, QED 0.6
Compound (SMILES): CN(CC(C(=O)O)c1ccc2c(c1)OCC2)C(=O)CCC1CCc2cc3c(nc2C1)NCCC3
InChIKey: ZBPWDXMZTZUZSY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 463.58, ALogP 3.59, HBA 5, HBD 2, PSA 91.76, QED 0.65
Compound (SMILES): O=C(NOc1ccccc1)Nc1csc(Cc2c(Cl)cccc2Cl)n1
InChIKey: KZAAPNQFAUCLEX-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.28, ALogP 5.16, HBA 4, HBD 2, PSA 63.25, QED 0.59
Compound (SMILES): O=C(CCCCc1nc2c(cc1C1CC1)CCCN2)NCC(C(=O)O)c1ccc2c(c1)OCC2
InChIKey: ITHSUPJAQZZIJZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 463.58, ALogP 3.95, HBA 5, HBD 3, PSA 100.55, QED 0.46
Compound (SMILES): CN(CC(C(=O)O)c1ccc2c(c1)OCC2)C(=O)CCCCc1nc2c(cc1C1CC1)CCCN2
InChIKey: RXTBIRIYBNVLMP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 477.61, ALogP 4.29, HBA 5, HBD 2, PSA 91.76, QED 0.5
Compound (SMILES): CN(CC(C(=O)O)c1ccc2c(c1)OCC2)C(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: CKABJNNBXOFZHJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 437.54, ALogP 3.41, HBA 5, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1cnc2ccccc2c1
InChIKey: FIEWTBHPTPMJPY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 432.52, ALogP 3.69, HBA 5, HBD 3, PSA 104.21, QED 0.45
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1ccc2c(c1)OCC2
InChIKey: ANCHZQJTSKHDFM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 423.51, ALogP 3.07, HBA 5, HBD 3, PSA 100.55, QED 0.54
Compound (SMILES): Oc1ccc(CCNCCCc2ccccc2)cc1
InChIKey: SJSNYEZWGGSNKY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 255.36, ALogP 3.16, HBA 2, HBD 2, PSA 32.26, QED 0.74