lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1ccc(C2(C3CCN(C4CCN(C(=O)c5ccc(F)c6ccccc56)CC4)CC3)OCCO2)cc1
InChIKey: NRKIPPNRZSUVJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 573.71, ALogP 5.33, HBA 5, HBD 1, PSA 71.11, QED 0.43
Compound (SMILES): O=C1C(=O)c2cc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)ccc2-c2ccccc21
InChIKey: IFAOXDCXJUYYER-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 1, PSA 63.24, QED 0.51
Compound (SMILES): CC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)O
InChIKey: JFGUNKYFNNQFNV-VNXZQDSDSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 694.65, ALogP -1.13, HBA 10, HBD 8, PSA 297.33, QED 0.09
Compound (SMILES): CC(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)O
InChIKey: IPOYXVNIBKRGLW-GGYWPGCISA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.49, ALogP 0.4, HBA 7, HBD 5, PSA 201.83, QED 0.28
Compound (SMILES): Cn1c(C(=O)O)c(CCC(=O)O)c2c(Cl)cc(Cl)cc21
InChIKey: OOTJQOAGEIGDHL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.14, ALogP 3.2, HBA 3, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIKey: NUWJPVLEOLACPU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.67, ALogP 2.54, HBA 2, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): O=C1C=C(NCCCN2CCCCC2)c2ccccc2C1=O
InChIKey: ZVWNDYGSBOISQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.39, ALogP 2.26, HBA 4, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCOC1=CC(=O)C(=O)c2ccccc21
InChIKey: XPXODXIULRDWNT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 202.21, ALogP 1.83, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): O=C(O)CC/N=C1\C=C(O)C(=O)c2ccccc21
InChIKey: FEQQGIKZHGPEAX-GXDHUFHOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.23, ALogP 1.59, HBA 4, HBD 2, PSA 86.96, QED 0.85
Compound (SMILES): O=C(O)CCCCCC[C@@H]1C2CCC(C2)C1c1cccnc1
InChIKey: SMSRXWFVIGHRDT-IDWHDZOISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 301.43, ALogP 4.64, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): O=C(O)CCCC/C=C\C[C@@H]1C2CCC(C2)C1c1cccnc1
InChIKey: NRVPPQKYPDXKRA-WPIWIFQZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane synthase using [14C]arachidonic acid as radioligand
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 313.44, ALogP 4.8, HBA 2, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): CSc1nccn1[C@@H]1[C@@H](c2cccc(Cl)c2)C1(C)C
InChIKey: IJTFSUUCZIZHQK-CHWSQXEVSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 292.84, ALogP 4.62, HBA 3, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): Cc1[nH]c(N)nc1[C@@H]1[C@@H](c2cc(Cl)cc(Cl)c2)C1(C)C
InChIKey: OHEXEGZWGZINIT-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.23, ALogP 4.51, HBA 2, HBD 2, PSA 54.7, QED 0.86
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: WCFOIHYQDZQELL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 279.34, ALogP 3.44, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NCc1ccccc1
InChIKey: PXPQXPHZRUMEEM-GNKBHMEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.65, ALogP 2.62, HBA 6, HBD 4, PSA 118.97, QED 0.34
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: FEJSQSVDLOCWGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 486.49, ALogP 6.57, HBA 2, HBD 2, PSA 48.13, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: YUJBSBZBNRYGQS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.28, ALogP 1.55, HBA 4, HBD 2, PSA 100.54, QED 0.84
Compound (SMILES): O=C(O)c1ccc[nH]c1=O
InChIKey: UEYQJQVBUVAELZ-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 139.11, ALogP 0.07, HBA 2, HBD 2, PSA 70.16, QED 0.58
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cccc(Cl)c12
InChIKey: SSLBZYLQLVRPAQ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 267.67, ALogP 2.54, HBA 2, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 5.2 nM (pChEMBL 8.284000396728516)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: YZBIEKKAKFEWIL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in human 1321N1 cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 267.67, ALogP 2.54, HBA 2, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)cccc12
InChIKey: JDWKWISULBCGBB-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.67, ALogP 2.54, HBA 2, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(SCCCCCn3c4ccccc4c4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: RSICLOUGVMQLBQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 547.72, ALogP 8.83, HBA 5, HBD 1, PSA 52.07, QED 0.13
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZXZWQHMARLSKTR-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.38, ALogP -0.17, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc(I)cc1
InChIKey: HAMOCPLMPHOQMJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 340.15, ALogP -0.03, HBA 3, HBD 4, PSA 108.07, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: ZTTLHOLWXUEBQS-PKNBQFBNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 484.47, ALogP 6.65, HBA 2, HBD 2, PSA 48.13, QED 0.26
Compound (SMILES): C/C(=C\CC12OC1(CCl)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: IQZRDEYKPNMTKJ-NCELDCMTSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Apparent kinetic constant for Vitamin K epoxide reductase
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 501.15, ALogP 8.59, HBA 3, HBD 0, PSA 46.67, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: CZEDOKHUOVLVMB-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 348.38, ALogP 0.76, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: OGIYHMVOMZTYCV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.28, ALogP 1.55, HBA 4, HBD 2, PSA 100.54, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(C3(c4ccc(C(=O)NC(C)C)cc4)OCCO3)CC2)CC1
InChIKey: HWECSPHMAXXBFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.69, ALogP 4.35, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: AVAFSDMMBPCFKE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.44, ALogP 4.18, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: GMLYZTKKVRASPB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.44, ALogP 4.18, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: PJJXXIKXRGBYLU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.36, ALogP 3.01, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: UPZUEKHPLGSOBV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.39, ALogP 2.8, HBA 5, HBD 1, PSA 89.54, QED 0.67
Compound (SMILES): CCCN(CCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: KHNRCVHBFDIXCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.59, ALogP 3.39, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 293.28, ALogP 3.24, HBA 3, HBD 2, PSA 88.03, QED 0.53
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-WXHCCQJTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1381.61
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CESCXFZYHYMYGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 259.25, ALogP -0.73, HBA 5, HBD 4, PSA 151.21, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)NN=C(N)N)cc1
InChIKey: OAJCLQPYBGDEJD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 228.28, ALogP -0.54, HBA 3, HBD 3, PSA 110.57, QED 0.37
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc(Br)cc1
InChIKey: WKUGKVBMEINHAF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 293.15, ALogP 0.13, HBA 3, HBD 4, PSA 108.07, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: JHYLXYFMFXBDRJ-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.35, ALogP -0.52, HBA 5, HBD 4, PSA 155.24, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: DKIFEYAEWKRYFT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.22, ALogP 2.43, HBA 3, HBD 1, PSA 71.44, QED 0.79
Compound (SMILES): C/C(=C\CC12OC1(C(F)F)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: HFTGXIVJCYHXLJ-LYBHJNIJSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Apparent kinetic constant for Vitamin K epoxide reductase
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 502.69, ALogP 8.61, HBA 3, HBD 0, PSA 46.67, QED 0.18
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: XQLWNAFCTODIRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 484.64, ALogP 5.1, HBA 7, HBD 0, PSA 73.18, QED 0.37
Compound (SMILES): CS[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIKey: DOSYSZABUMXTTE-PUMJZFOTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 653.83, ALogP 2.32, HBA 9, HBD 4, PSA 149.96, QED 0.22
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: IFTRHBWQNKERFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): Cc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ALBWLRSLXFJFTE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
InChIKey: CUFQBQOBLVLKRF-RZDMPUFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 575.73, ALogP 3.71, HBA 6, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(OC)cc1
InChIKey: OBBZEEISZJGBRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 244.27, ALogP 0.55, HBA 5, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): COC(=N)NS(=O)(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIKey: RLTZEQVISVLQGM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 573.84, ALogP 3.29, HBA 5, HBD 3, PSA 116.55, QED 0.22
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: WGLBYHYLQHOYAE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 258.25, ALogP 0.24, HBA 5, HBD 3, PSA 116.55, QED 0.53
Compound (SMILES): COc1ccc2c(C(=O)NCc3ccccc3)cc(-c3ccccc3)nc2c1
InChIKey: ULHFEESQDIXXBS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.44, ALogP 4.84, HBA 3, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CN(CC[C@]12CCCC[C@H]1C=Cc1ccc(OCC(=O)OC(C)(C)C)cc12)CC(=O)OC(C)(C)C
InChIKey: AEEOMWMYZRPKKH-PZGXJGMVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 485.67, ALogP 5.53, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): COc1ccc2c(c1)[C@]1(CCN(C)CC(=O)OC(C)(C)C)CCCC[C@@H]1C=C2
InChIKey: KTKNETNTEKOJRC-DVECYGJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.55, ALogP 4.81, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2)S1
InChIKey: PRNUTUAJBKBRMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.5, ALogP 5.35, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCC(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: JTJBPLMWXOVUGJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 600.77, ALogP 6.79, HBA 5, HBD 2, PSA 89.93, QED 0.22
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: CLXUEGHSINIKNK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 578.76, ALogP 6.29, HBA 5, HBD 2, PSA 80.28, QED 0.35
Compound (SMILES): N=C(N)NNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: HFPPYVHCNDWLLD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 304.2, ALogP 0.06, HBA 3, HBD 4, PSA 108.07, QED 0.16
Compound (SMILES): N=C(N)NNS(=O)(=O)c1cccc(N)c1
InChIKey: QJGBHMYQADZRLV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 229.26, ALogP -1.05, HBA 4, HBD 5, PSA 134.09, QED 0.19
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1C
InChIKey: KFPCSSYOIZOXRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.61, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: VKFGNQCXLCROIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.32, ALogP 4.88, HBA 3, HBD 5, PSA 123.19, QED 0.21
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2CCc2ccccc2)c1
InChIKey: RBTVVKRGZONLEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.36, ALogP 5.68, HBA 2, HBD 4, PSA 85.89, QED 0.23
Compound (SMILES): Cc1ccc(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZEJKPIWHZAIROY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 265.32, ALogP 3.13, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: AALDFNHARUKGFO-NSVAZKTRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 561.7, ALogP 3.24, HBA 6, HBD 4, PSA 118.97, QED 0.32
Compound (SMILES): COc1cc(CC(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)O)C(C)C)cc(OC)c1OC
InChIKey: KBJBMKMQKVIWOQ-UYEBUMJYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 829.95, ALogP 1.34, HBA 11, HBD 8, PSA 268.02, QED 0.07
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2cc[nH]c2)nc2ccccc12)c1ccccc1
InChIKey: PKIJUVYMTMPTHR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 385.42, ALogP 3.87, HBA 4, HBD 2, PSA 84.08, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCCC2CCC(C)CN2)c1
InChIKey: DEJKUVXSAZOXDV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against binding of rat Gonadotropin-releasing hormone receptor using [125I]buserelin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.97, ALogP 5.94, HBA 6, HBD 2, PSA 97.52, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cc4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: AKKWRLYFNUWVJB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.38, ALogP 4.28, HBA 5, HBD 5, PSA 140.35, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: CHAKXPPMMOYNDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.35, ALogP 4.36, HBA 5, HBD 5, PSA 140.35, QED 0.18
Compound (SMILES): COc1ccc2c(NCc3ccccc3)cc(-c3ccccc3)nc2c1
InChIKey: CPEOJTVXNBACKS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 10312 nM (pChEMBL 4.989999771118164)
Descriptors: MW 340.43, ALogP 5.52, HBA 3, HBD 1, PSA 34.15, QED 0.52
Compound (SMILES): CCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: BRXAESJVOUJKPO-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.47, ALogP 2.12, HBA 8, HBD 0, PSA 98.05, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: XBGSRHLGDODGSU-UXBLZVDNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 577.58, ALogP 6.03, HBA 4, HBD 3, PSA 94.3, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: AUDDREUYBAHNSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 370.21, ALogP 3.66, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): O=C(NCCCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: WSSNDGYOALTBKR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.67, ALogP 7, HBA 2, HBD 2, PSA 48.13, QED 0.24
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZRAARRPFSVHSME-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 579.75, ALogP 5.68, HBA 6, HBD 2, PSA 93.17, QED 0.38
Compound (SMILES): COC(=O)C(NC(=O)c1cc(C2CCCCC2)nc2ccccc12)c1ccccc1
InChIKey: UKPBWQXEZQZWKN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.49, ALogP 4.93, HBA 4, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): CCCc1cc(Oc2ccc(C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: QFWDTTPJNPLQRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.61, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): CS[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
InChIKey: DNUNLLLTZASYSQ-FGFMNRMISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 681.88, ALogP 3.1, HBA 9, HBD 4, PSA 149.96, QED 0.21
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MSBXWRZHWIUBCV-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 580.64, ALogP 0.47, HBA 9, HBD 5, PSA 203.93, QED 0.22
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ISOCZHQYQZEBOH-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 634.7, ALogP 0.32, HBA 10, HBD 7, PSA 241.4, QED 0.11
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCCCC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: JOSAHFXPKAYMQZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.68, ALogP 5.95, HBA 4, HBD 2, PSA 77.04, QED 0.51
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2nccs2)nc2ccccc12)c1ccccc1
InChIKey: CBALMYJAYBVGIF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.46, ALogP 4, HBA 6, HBD 1, PSA 81.18, QED 0.51
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1
InChIKey: JFGSTVBGSQVNSI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.41, ALogP 4.14, HBA 5, HBD 1, PSA 81.43, QED 0.52
Compound (SMILES): N=C(N)NS(=O)(=O)C(F)(F)F
InChIKey: JMNNQFRFFPDLTA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 191.13, ALogP -0.68, HBA 3, HBD 3, PSA 96.04, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(N)N)cc1
InChIKey: YMXFYAAVYBVOKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 213.26, ALogP -0.04, HBA 2, HBD 2, PSA 98.54, QED 0.53
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RKCQYASPVGXAQL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(Br)cc3)=NO2)cc1
InChIKey: SUFXKWUTEOEILO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the coagulation factor X
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 500.37, ALogP 3.9, HBA 5, HBD 2, PSA 110.85, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc(I)c3)=NO2)cc1
InChIKey: PKNUPKUNJSVBKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 547.37, ALogP 3.74, HBA 5, HBD 2, PSA 110.85, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccccc3)=NO2)cc1
InChIKey: FSIKVVWEIXSNGB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.48, ALogP 3.13, HBA 5, HBD 2, PSA 110.85, QED 0.66
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCOP(=O)(O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: ICGQEIJGXOAEKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 544.34, ALogP 4.83, HBA 4, HBD 6, PSA 152.65, QED 0.11
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: CHIUCCCUYSKRLI-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.5, ALogP 2.68, HBA 8, HBD 0, PSA 98.05, QED 0.59
Compound (SMILES): CCCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: RZQSGSNBYKRGNA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 415.5, ALogP 2.51, HBA 8, HBD 0, PSA 98.05, QED 0.57
Compound (SMILES): O=C1C(=O)c2cc(Br)ccc2-c2ccccc21
InChIKey: DSHTXZUCUCBRAF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.11, ALogP 3.5, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2ccc([N+](=O)[O-])cc21
InChIKey: JWHYMQNUBIWXBR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.21, ALogP 2.55, HBA 6, HBD 0, PSA 120.42, QED 0.48
Compound (SMILES): O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIKey: NLYJKDKBQGPHLE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 298.21, ALogP 2.55, HBA 6, HBD 0, PSA 120.42, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: GMMDSONYFXQIOU-CSKARUKUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 470.44, ALogP 6.26, HBA 2, HBD 2, PSA 48.13, QED 0.3
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1Cl
InChIKey: JGKOULRFFRAIPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: OWUZRSKHAOSPIO-VQHVLOKHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.42, ALogP 5.87, HBA 2, HBD 2, PSA 48.13, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: KJHSPYYFBUOQDN-SOFGYWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.39, ALogP 5.48, HBA 2, HBD 2, PSA 48.13, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc3nc4ccc(C(=O)OCC)cc4s3)=C(O)N12
InChIKey: SEKGTBANNOVGMH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 652.71, ALogP 3, HBA 14, HBD 2, PSA 198.7, QED 0.32
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12)c1ccccc1
InChIKey: KRJLKXJBFDJOJK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.45, ALogP 4.25, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: OQZDXQFQHJIOEY-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1063.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1)C(=O)O
InChIKey: GELBKARJLIESDV-SAXPOUFWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1160.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: DNYPVZDKSSUOES-JVMQEBBWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1261.49
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1CCC
InChIKey: HWZLQPWBZNJEHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.66, ALogP 7.26, HBA 6, HBD 1, PSA 73.86, QED 0.24
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCN1.Cl
InChIKey: UODKJEPJNGXWEX-MNMPKAIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 219.28, ALogP 1.7, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: DSRKIDJIFPYXRE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 278.13, ALogP 0.62, HBA 3, HBD 3, PSA 96.04, QED 0.55
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DORFYTCSPKNSDD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 233.68, ALogP 0.51, HBA 3, HBD 3, PSA 96.04, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NN=C(N)N)cc1
InChIKey: JYEQFJONRCBKJF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 271.3, ALogP -0.89, HBA 4, HBD 4, PSA 139.67, QED 0.32
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(C)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: GUPPDYZJXHNSCX-MCJVGQIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 283.37, ALogP 3.16, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: GBIOHEUFDWLGGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): NNC(N)=O
InChIKey: DUIOPKIIICUYRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory concentration for human liver monoamine oxidase A
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 75.07, ALogP -1.47, HBA 2, HBD 3, PSA 81.14, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc(OCCOCCCl)c3)=NO2)cc1
InChIKey: AZOZFKHHDNWACV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 544.03, ALogP 3.77, HBA 7, HBD 2, PSA 129.31, QED 0.28
Compound (SMILES): O=C1C=C(c2c(-c3ccccc3)[nH]c3ccccc23)c2ccccc2C1=O
InChIKey: ZUMCBAPQJZGZSW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.39, ALogP 5.03, HBA 2, HBD 1, PSA 49.93, QED 0.52
Compound (SMILES): O=C1C=C(c2ccc(Br)cc2)c2ccccc2C1=O
InChIKey: RAWWDTIVXGKJDW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 313.15, ALogP 3.65, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C1C=C(c2cc(Cl)cc(Cl)c2)c2ccccc2C1=O
InChIKey: UFYANOOIIMVQHJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 303.14, ALogP 4.19, HBA 2, HBD 0, PSA 34.14, QED 0.74