lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(F)P(=O)(O)O
InChIKey: FZRVIHRVKSRALK-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.53, ALogP 6, HBA 2, HBD 3, PSA 86.63, QED 0.14
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-QDYOZFCWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphai1 after 16 hrs by beta galactosidase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCC(=O)O)cc1
InChIKey: NEAYDTITWAMODK-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.49, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(C)(=O)O)cc1
InChIKey: GYRSLHWASFQOPP-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.49, ALogP 5.36, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl
InChIKey: YXLKUMXBZZUGHU-ORFBVSJDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for enzyme K136R
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 663.12, ALogP 2.98, HBA 7, HBD 6, PSA 200.23, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
InChIKey: OPACFFJINGAWIU-KBWCOIMZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for enzyme K136R
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 619.11, ALogP 3.43, HBA 6, HBD 5, PSA 162.93, QED 0.19
Compound (SMILES): CCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: GOYRCQFAGVGQLH-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 433.55, ALogP 2.71, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): CCCCCCCCCc1ccc(CNCC(O)CC(=O)O)cc1
InChIKey: RNDCUJZLFBWJHF-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)O
InChIKey: GLEMPIVMKMAASA-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.43, ALogP 1.88, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4ccnc4)cc3)cncc2s1
InChIKey: LXJBCXBKCCFOCZ-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.4, ALogP 3.63, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(-n4ccnc4)cc3)cncc2s1
InChIKey: PHWOURNMMDMHIU-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.38, ALogP 3.37, HBA 6, HBD 1, PSA 83.03, QED 0.62
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(NCCCN4CCN(C)CC4)cc3)cncc2s1
InChIKey: HINBRASKMZKQNJ-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 439.59, ALogP 3.5, HBA 7, HBD 2, PSA 69.73, QED 0.52
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIKey: UNCOFUQMWOIDMS-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.5, ALogP 2.71, HBA 5, HBD 3, PSA 121.8, QED 0.46
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: PCSWXVJAIHCTMO-UHFFFAOYSA-P
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1csc(-c2ccncc2)n1
InChIKey: AIFPXANKFYDRSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Affinity for c-Jun N-terminal kinase 3
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.34, ALogP 4.48, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: NPBWMMRUXMTIRC-ISLYRVAYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: YJQIQVWZVKKGAR-ISLYRVAYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.27, ALogP 2.7, HBA 7, HBD 4, PSA 169.74, QED 0.34
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4cncn4)cc3)cncc2s1
InChIKey: KKNDDGFARZLBCR-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.39, ALogP 3.03, HBA 7, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4cccn4)cc3)cncc2s1
InChIKey: WDGQIQZOINIDJK-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.4, ALogP 3.63, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)OP(=O)(O)O)cc1
InChIKey: KLULNXUHMWEEKT-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.43, ALogP 3.28, HBA 4, HBD 4, PSA 113.01, QED 0.24
Compound (SMILES): CCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: GRBYKZJOZJYFPB-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.42, ALogP 4.19, HBA 2, HBD 3, PSA 83.55, QED 0.33
Compound (SMILES): Cc1cnc(C(=O)NCC[C@@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)cn1
InChIKey: JXPPFBLPIXIHCM-WEAPTXNRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 569.62, ALogP -0.89, HBA 9, HBD 7, PSA 224.75, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NC(=O)OCc2ccccc2)C1O
InChIKey: TXIQHECSKRKYET-BATLZEKGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 555.6, ALogP -1.2, HBA 9, HBD 7, PSA 224.75, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: IAHFYMPWOQDKNM-HVUWCZLESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 574.66, ALogP -1.4, HBA 8, HBD 7, PSA 219.7, QED 0.12
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(F)(F)CO)cc3)cncc2s1
InChIKey: GIXDQSVCWHRYGO-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.37, ALogP 3.53, HBA 5, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ONVYPVVYNXLFQK-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCP(=O)(O)O
InChIKey: OGYVFRIFTOYZBU-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.54, ALogP 5.71, HBA 2, HBD 3, PSA 86.63, QED 0.15
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-KFAHYOAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for the binding affinity towards the Adenosine A1 receptor in corpora striata of rats using [3H]CHA as radioligand.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1
InChIKey: QKHWJUMLYAYZFS-ONEGZZNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35821
Assay: Binding affinity for mouse protein-tyrosine phosphatase 1B (PTP1B) expressed in COS 7 cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.36, ALogP 3.76, HBA 7, HBD 2, PSA 119.09, QED 0.56
Compound (SMILES): O=C(NO)c1cccc2ccccc12
InChIKey: JRZGPWOEHDOVMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 187.2, ALogP 1.96, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
InChIKey: URRKGBLRIVECAH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 719.75, ALogP 5.55, HBA 7, HBD 5, PSA 199.64, QED 0.07
Compound (SMILES): CCOCCOCCOCC1(c2ccc(Oc3cncc4sc(C(=O)NC)cc34)cc2)CC1
InChIKey: IFRKZNJFCAWIOW-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.59, ALogP 4.55, HBA 7, HBD 1, PSA 78.91, QED 0.37
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C4(CO)CC4)cc3)cncc2s1
InChIKey: ORLGNFCLIXMMAV-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 354.43, ALogP 3.47, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): O=C(O)CCCCOc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: GTHXZOHZILOAFR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.47, ALogP 6.31, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): CCCCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: DWAGOXRYPXDHHS-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.6, ALogP 3.97, HBA 6, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cn[nH]c2)NC(=O)OCc2ccccc2)C1O
InChIKey: ZDTHZVKHOUXASU-HVHHGIHYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 543.59, ALogP -1.27, HBA 8, HBD 8, PSA 227.65, QED 0.12
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: QUIFQBCVAANHQK-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 426.5, ALogP 2.25, HBA 7, HBD 2, PSA 106.78, QED 0.6
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: BAAJYWFFKGTIBG-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 397.46, ALogP 2.92, HBA 6, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1Cl
InChIKey: CNULXLSFVKQWTF-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): CCCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YBCYKWLFCIPEMH-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 434.53, ALogP 3.13, HBA 6, HBD 2, PSA 110.8, QED 0.28
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: GQEZDXGTCFMBOT-HVUWCZLESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 653.56, ALogP -0.64, HBA 8, HBD 7, PSA 219.7, QED 0.11
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: QOUHPSXNVOIMNN-UNFSCDGZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: ZGVWEAXBQBPRNR-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 383.43, ALogP 2.66, HBA 6, HBD 1, PSA 94.75, QED 0.75
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: CMEFLKIFRPLMJK-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 4.1, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIKey: GRSDSTMFQHAESM-UHDJGPCESA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.21, ALogP 4.82, HBA 2, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: PEOGZQMDIONZGY-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 352.34, ALogP 4.47, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: KBOWMMZYYRZQQU-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 338.31, ALogP 4.21, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: HCFROZAECGDSEH-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 > 10 nM (pChEMBL 8)
Descriptors: MW 396.21, ALogP 3.79, HBA 4, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ZXOSIYOENCSTPW-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.81, ALogP 4.44, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: CALOLERUXQBROP-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.34, ALogP 3.5, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OC
InChIKey: FVWVAEZYXLGVIV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.34, ALogP 3.26, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): Cc1cc(Oc2cncc3sc(C(N)=O)cc23)ccc1Cl
InChIKey: MIKWFMXHRJMCQU-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): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCP(=O)(O)O)c(C=O)c1O
InChIKey: YUTIZIKCXZOYSN-VHEBQXMUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.29, ALogP 2.74, HBA 7, HBD 4, PSA 169.74, QED 0.32
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: OFXAEWYLVPBGGU-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 363.24, ALogP 4.21, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): N#Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: ZBGLBBSOTJOVJO-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 295.32, ALogP 3.06, HBA 5, HBD 1, PSA 89, QED 0.8
Compound (SMILES): COc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: LCYPRFCDTJTQPG-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: AKJAONLVCOKUIC-VHEBQXMUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 523.27, ALogP 2.36, HBA 8, HBD 7, PSA 247.5, QED 0.14
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: SPOBBSBKXJKGBG-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.21, ALogP 3.95, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): COc1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: MCZPCSYKZMFAHI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CNCC[C@H](Oc1cccc2c(OS(=O)(=O)[O-])c(OC)ccc12)c1cccs1.[Na+]
InChIKey: ZYSPQRLLQVFKDB-NTISSMGPSA-M
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 3.82, HBA 7, HBD 2, PSA 94.09, QED 0.51
Compound (SMILES): CCOC(=O)c1cccc(Oc2cncc3sc(C(N)=O)cc23)c1
InChIKey: MCGGJKIRQXNIOI-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 342.38, ALogP 3.36, HBA 6, HBD 1, PSA 91.51, QED 0.72
Compound (SMILES): Cc1nc(/N=N/c2cc(C(=O)O)ccc2C(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: MBZBMJJOTAMPEC-VHEBQXMUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.27, ALogP 2.4, HBA 8, HBD 5, PSA 207.04, QED 0.25
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)N(C(=O)NC4CCCCC4)C4CCCCC4)cc3)cncc2s1
InChIKey: GNRYTFZOUSCJCP-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 520.66, ALogP 6, HBA 6, HBD 2, PSA 114.62, QED 0.41
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4ccco4)cc3)cncc2s1
InChIKey: MIUGKHGNZHIMOY-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 350.4, ALogP 4.71, HBA 5, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: DGWWRNPLRMXAPU-TYZCMFQESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): CNCC[C@H](Oc1ccc(O)c2ccccc12)c1cccs1
InChIKey: DRRXQCXSBONKPD-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter; Average of two experiments
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CNCC[C@H](Oc1cccc2cc(O)ccc12)c1cccs1
InChIKey: LEIFDHLVPBJTIV-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter; Average of two experiments
Measurement: Ki = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)c(O)ccc12)c1cccs1
InChIKey: GGNUKUMOMWBKFX-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.42, ALogP 4.04, HBA 5, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: OPQKSSZBDGGYLV-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.26, ALogP 2.93, HBA 7, HBD 3, PSA 141.67, QED 0.41
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: YMFWNFLVGCSPLS-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 > 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 409.47, ALogP 3.06, HBA 6, HBD 1, PSA 94.75, QED 0.65
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C3CCCCC3)c2=O)c1F
InChIKey: PDUASMILNZLWQW-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Rat gonadotropin-releasing hormone receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 501.55, ALogP 4.37, HBA 6, HBD 1, PSA 79.25, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: JINJZWSZQKHCIP-LAVLCPKXSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of Homo sapiens (human) NEU2 expressed in HEK293 cells using 4MU-NeuAc as substrate after 10 to 30 min by fluorometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CCC/C=C/C(=O)O)CCC[C@@]23C)C1
InChIKey: RRWSYMHVTCDSNN-FOGCZXIISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.58, ALogP 6.93, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN(CCO)CCO)cc3)cncc2s1
InChIKey: CUJDZSAVYSRYOS-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 484.58, ALogP 1.86, HBA 8, HBD 4, PSA 124.02, QED 0.29
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=N)NO)cc3)cncc2s1
InChIKey: BOQSTBPGWXNKDW-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 342.38, ALogP 2.75, HBA 6, HBD 4, PSA 107.33, QED 0.33
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: LHTVZDWPAJZNEA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.44, ALogP 5.12, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.24, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)CC(C)(O)c4ccc(Oc5cncc6sc(C(=O)NC)cc56)cc4)cc3)cncc2s1
InChIKey: YOQXZOXCSIXCPD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 652.75, ALogP 6.69, HBA 10, HBD 3, PSA 139.74, QED 0.14
Compound (SMILES): Cc1nc(/N=N/c2ccc(P(=O)(O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: GDDSBXNCKXRFIS-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.24, ALogP 1.8, HBA 7, HBD 5, PSA 189.97, QED 0.27
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: BEUAGQZJDAPBKT-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.38, ALogP 1.49, HBA 10, HBD 5, PSA 241.18, QED 0.16
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cccnc2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: XCCIGJJQGVKTIO-HVUWCZLESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 574.66, ALogP -1.4, HBA 8, HBD 7, PSA 219.7, QED 0.12
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4nn[nH]n4)cc3)cncc2s1
InChIKey: FRUSEGAEKFSWHN-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 352.38, ALogP 2.63, HBA 7, HBD 2, PSA 105.68, QED 0.58
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCc4c[nH]cn4)cc3)cncc2s1
InChIKey: BVCLTERVHSQEQJ-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 447.52, ALogP 3.54, HBA 6, HBD 3, PSA 109, QED 0.36
Compound (SMILES): COc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: RJAXDQYMJMBDCF-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 300.34, ALogP 3.2, HBA 5, HBD 1, PSA 74.44, QED 0.8
Compound (SMILES): CCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: CFGWRKSNAKLCHE-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.37, ALogP 3.75, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): C=Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: DARDNMMMADSJDD-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 > 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 296.35, ALogP 3.83, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Oc3ccccc3)cncc2s1
InChIKey: NVXJFBKSXWAIGB-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 270.31, ALogP 3.19, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: DFFPNDMXOZUGLU-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 332.81, ALogP 4.49, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(NCCO)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: QZPXYYPZYLTOFD-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 348.81, ALogP 3.46, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: JTFLWBZDYNOXOR-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for the binding affinity at delta receptor
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 328.46, ALogP 2.69, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(C(F)(F)F)c3)cncc2s1
InChIKey: HQDATQFCXGDWTN-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 338.31, ALogP 4.21, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: LYZKFLGVDKUPAP-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 401.48, ALogP 4.4, HBA 4, HBD 3, PSA 88.02, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ROTPOJPBVJTWLI-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 335.47, ALogP 4.84, HBA 2, HBD 3, PSA 69.56, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: LPFGMPGBYMGNTK-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 321.44, ALogP 4.45, HBA 2, HBD 3, PSA 69.56, QED 0.29
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2ccccc2S1(=O)=O
InChIKey: NQWFPYCTRMXMJO-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.45, ALogP 1.16, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ATXJVJPQVHFGIA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 307.42, ALogP 4.06, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: PTLXBYXMMYOTFF-OAHLLOKOSA-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 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 265.36, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNCC[C@H](Oc1cccc2c(OC)c(O)ccc12)c1cccs1
InChIKey: JIMSUICOCSIKLE-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter; Average of two experiments
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 343.45, ALogP 4.35, HBA 5, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)CCC(=O)O
InChIKey: WXPJULBDMSVCLI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.49, ALogP 5.32, HBA 4, HBD 1, PSA 59, QED 0.44
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: JQFYCRLNYBLZGP-QGZVFWFLSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)N(C)C(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: RVMZUHOZKYCBJC-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.5, ALogP 1.18, HBA 6, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): NC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O
InChIKey: CTINALKUKCEPOT-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 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.41, ALogP 3.03, HBA 4, HBD 2, PSA 98.85, QED 0.44
Compound (SMILES): CCCCCCCOC(=O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: POPQMXAKAVJFNJ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.41, ALogP 3.47, HBA 4, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)c(OC)ccc12)c1cccs1
InChIKey: MHWRJCBZOCBFBD-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter
Measurement: Ki = 2814 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.45, ALogP 4.35, HBA 5, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)cccc12)c1cccs1
InChIKey: MBVKPOXXMWDHKB-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter; Average of two experiments
Measurement: Ki = 240.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4noc(C(F)(F)F)n4)cc3)cncc2s1
InChIKey: LBYIVNYUBVIWHZ-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 420.37, ALogP 4.52, HBA 7, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-KRWDZBQOSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of rat NET
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): COc1c(C)ccc2c1-c1cccc3c1[C@@H](C2)N(C(C)C)CC3
InChIKey: LARDWCCMZDLNEL-GOSISDBHSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MNRGHKYZSUNTQE-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 251.33, ALogP 3.11, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: FSCOADFARBASQU-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 508.43, ALogP 6.02, HBA 4, HBD 3, PSA 88.02, QED 0.17
Compound (SMILES): CCCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: WTJGTMFQALCKRT-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.41, ALogP 5.63, HBA 4, HBD 3, PSA 88.02, QED 0.19
Compound (SMILES): COc1c(OS(=O)(=O)C(F)(F)F)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: LJVSVAFPJCZZNX-CQSZACIVSA-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 413.42, ALogP 3.68, HBA 5, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCC(Br)C(=O)O
InChIKey: DPRAYRYQQAXQPE-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5W0Z9
Assay: Inhibition of human myc-His6-tagged zDHHC20 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.33, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCCC(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-POSLAHMBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4cncn4C)cc3)cncc2s1
InChIKey: LQGWLGOZCRRKCJ-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 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 364.43, ALogP 3.85, HBA 6, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: PCBMXZQDEQINJG-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 391.88, ALogP 4.74, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: GWXIMTBMRWMHCD-OAQYLSRUSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.45, ALogP 5.02, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(C)c(O)c1-3
InChIKey: OJGAXSYOOYSPGN-QGZVFWFLSA-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 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): NC(=O)c1cc2c(Oc3ccccc3CC(O)CO)cncc2s1
InChIKey: WBELHIXJMJMRKQ-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 344.39, ALogP 2.08, HBA 6, HBD 3, PSA 105.67, QED 0.63
Compound (SMILES): O=C(O)CCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: HDDMEFZHCWVDIJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 307.35, ALogP 4.42, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C4=NCCN4)cc3)cncc2s1
InChIKey: WABJPWSEHJYYAY-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 352.42, ALogP 2.8, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNCCCP(=O)(O)O)cc2)no1
InChIKey: VKXANKHCILEVSX-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.44, ALogP 3.91, HBA 5, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc4oc5ccccc5c4c3)[C@@H]1C2
InChIKey: CVLLFECJXVDQEK-LGNCZSJASA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.59, ALogP 6.57, HBA 3, HBD 2, PSA 79.54, QED 0.29