lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: YNYINRRBDWLGDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 518.52, ALogP 6.07, HBA 7, HBD 2, PSA 110.11, QED 0.28
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(O)c12
InChIKey: PBKMOEOUERQYOC-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.43, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): Cc1ccc(OS(=O)(=O)c2ccc3nc(S(N)(=O)=O)sc3c2)cc1
InChIKey: ZTPOXVYOZZOOOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 384.46, ALogP 2.02, HBA 7, HBD 1, PSA 116.42, QED 0.69
Compound (SMILES): CCCCOS(=O)(=O)c1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: KVEYUZLRZIDWNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 350.44, ALogP 1.45, HBA 7, HBD 1, PSA 116.42, QED 0.62
Compound (SMILES): COc1c(O)cc(C(=N)N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F
InChIKey: ONOANIQOXJFWMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.45, ALogP 3.95, HBA 7, HBD 3, PSA 130.99, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2=O
InChIKey: CRBHBMXMUBXVEW-UUILKARUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.07, ALogP 4.39, HBA 4, HBD 1, PSA 63.6, QED 0.56
Compound (SMILES): O=c1c(C(c2ccc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: OEAPSBDDSHWTGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 462.46, ALogP 5.64, HBA 6, HBD 2, PSA 100.88, QED 0.35
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1
InChIKey: IWFSHKKFDSWNLZ-BWACUDIHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.37, ALogP 1.93, HBA 4, HBD 1, PSA 84.64, QED 0.85
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: ZHVBCUPUINHMJD-ZHBILRMLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity of compound against FK506 binding protein 12 was determined
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.56, ALogP 3.5, HBA 5, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc2c(c1)NC(CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C(=N)N)cc1
InChIKey: WCZAIWWFRSMLCO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet rich plasma
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.57, ALogP 3.09, HBA 5, HBD 4, PSA 139.82, QED 0.28
Compound (SMILES): NCCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc2c[nH]c(N)n2)cc1Br
InChIKey: VZDKEGKTDBWXJY-AFUMVMLFSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 518.21, ALogP 1.98, HBA 7, HBD 5, PSA 151.64, QED 0.14
Compound (SMILES): COc1cccc(OC)c1C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: YTVBJMREQZLKII-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.43, ALogP 2.18, HBA 8, HBD 1, PSA 117.81, QED 0.52
Compound (SMILES): CC(C)CNC(=O)CC1Sc2sc(S(N)(=O)=O)cc2NC1=O
InChIKey: WMLAFWUEOLVYDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.49, ALogP 0.97, HBA 6, HBD 3, PSA 118.36, QED 0.72
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2
InChIKey: BELXZBLLLPZNRW-UWUPLFKFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 443.58, ALogP 6.02, HBA 3, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cc4ccccc4o3)[C@@H]1C2
InChIKey: CPEKACQCRAAAFY-XQEBCRAASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.53, ALogP 5.41, HBA 3, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NCC2CCCCC2)CC1
InChIKey: FDCMTFXAOZKYKQ-QWAKEFERSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.64, ALogP 2.15, HBA 5, HBD 4, PSA 131.98, QED 0.29
Compound (SMILES): CN(C1CCC=CCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: PPGSQSKCBIXCMW-UNMCSNQZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.65, ALogP 2.41, HBA 5, HBD 3, PSA 123.19, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: MASNOZXLGMXCHN-FOVRWHHWSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Ability of the Compound to activate Adenylate cyclase activity was measured by the conversion of [alpha-32P]ATP to 3'5'-cyclic AMP
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3482.8
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4ccccc34)[C@@H]1C2
InChIKey: FLLSTOWANOUPLX-XFVZBYQBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CN(C(=O)c1ccsc1)[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: APXAGSBZYQBFHZ-VGWCBABISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.56, ALogP 5.07, HBA 3, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: HPEUMRSQJIMNNE-XUKHUTAZSA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Dissociation constant for binding to MAGI-3 PDZ2 domain
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1615.72
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccc([N+]#N)cc1
InChIKey: UAVZMUHWDQZXRS-UHFFFAOYSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.9, ALogP 4.31, HBA 4, HBD 1, PSA 63.73, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
InChIKey: MQRCKTYDHDXFKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): CCCCCCC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XJOGOXCVUUHNTA-WNRNVDISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 354.49, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.5
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cc4ccccc4s3)[C@@H]1C2
InChIKey: GIHOJCISDSHMKO-XQEBCRAASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: HCDBZZKFCJHMGO-FSHZOAMPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.53, ALogP 5.01, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): N=C(N)N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCCC2)CC1
InChIKey: LCCSPLBHNLGJIP-FPOVZHCZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.64, ALogP 2.29, HBA 5, HBD 4, PSA 131.98, QED 0.23
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)Cc1ccccc1O2)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: YFTCALDDQYKURH-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.11, ALogP 5.6, HBA 4, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CC(O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SMDKOMCVXGUBNW-OEXUWWALSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.14, ALogP 5.61, HBA 4, HBD 1, PSA 60.85, QED 0.41
Compound (SMILES): O=C1CC(c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: WRIPAXVLFJYSSP-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCc1ccccc1
InChIKey: FBEKRJIKDMARPJ-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.35, ALogP 0.82, HBA 4, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: WEUWRQVKQNNAEK-INDMIFKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.5, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCCC1CCOC1CCN(C(=N)N)CC1
InChIKey: DDBOMQARYBPMBP-IAXKEJLGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.67, ALogP 2.63, HBA 5, HBD 3, PSA 123.19, QED 0.33
Compound (SMILES): CCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: OBZAQDJURYQWDV-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 270.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.41, ALogP 1.59, HBA 4, HBD 3, PSA 101.65, QED 0.56
Compound (SMILES): CN(C1CCCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: DGFVROQLZQFXQN-UNMCSNQZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 479.67, ALogP 2.63, HBA 5, HBD 3, PSA 123.19, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: UHFZIARRBCSJFR-SYRKVNKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1417.77
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](N)Cc2ccccc2)CC1
InChIKey: PANTUTJARLKRJF-ROPPNANJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.56, ALogP 1.7, HBA 4, HBD 3, PSA 108.67, QED 0.48
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIKey: HNZBQOSYCFLCAE-QWHCGFSZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: HNZBQOSYCFLCAE-CHWSQXEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NC)cc1S2(=O)=O
InChIKey: JDXPAXFFMADTJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B (MAO B) in rat brain.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.38, ALogP 0.78, HBA 5, HBD 2, PSA 109.41, QED 0.7
Compound (SMILES): CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: AQRGYVZHOSSLOY-WNRNVDISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.48, ALogP 2.37, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 40 min.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 564.68, ALogP 4.41, HBA 7, HBD 1, PSA 100.65, QED 0.45
Compound (SMILES): CCSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: ZYBMHXFQTKTNOS-ZIAGYGMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 341.5, ALogP 2.49, HBA 4, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3cc(F)ccc32)CC1
InChIKey: GUROZSUTVHXVSF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 473.53, ALogP 3, HBA 7, HBD 0, PSA 92.83, QED 0.51
Compound (SMILES): COc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIKey: USBOCZIRMRDNKY-IEBWSBKVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 419.57, ALogP 3.29, HBA 5, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: FIKYUYWVOVLHRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 239.25, ALogP 0.42, HBA 4, HBD 0, PSA 71.52, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)[C@@H](C)[C@H](N)[C@H]1NC(C)=O
InChIKey: MYLKRBMLLOGEBS-NGSVMEPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): COc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: UPBBTGBTRMORRK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 485.56, ALogP 2.86, HBA 8, HBD 0, PSA 102.06, QED 0.47
Compound (SMILES): O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: OPECBHGHSFBITB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.27, ALogP 3.06, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2C(=O)C[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: QOEXTXXKOOEPKU-NVBQGHFNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.49, ALogP 4.79, HBA 3, HBD 0, PSA 47.03, QED 0.72
Compound (SMILES): C[C@]12CCC(Oc3c(F)c(F)c(C(F)(F)F)c(F)c3F)=CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: PGWGMGMOYSIIIL-KAWYOIJUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.56, ALogP 9.19, HBA 2, HBD 0, PSA 22.12, QED 0.27
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIKey: MFEARMWUWKRDRV-BQQUOAEZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid induced transactivation of human tyrosine amino transferase in HepG2 cells
Measurement: EC50 = 520.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.49, ALogP 5.78, HBA 4, HBD 1, PSA 47.28, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)C(C)C)CC3)sc1CCO2
InChIKey: WGLNVHKYHOJDNU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor measured as Ca+ response
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.56, ALogP 4.36, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: GMCCBRBEVQXKMD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor measured as Ca+ response
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.5, ALogP 4.11, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): N#Cc1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIKey: HVPFGFYZDCUAAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B (MAO B) in rat brain.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.27, ALogP 2.5, HBA 4, HBD 0, PSA 67.16, QED 0.62
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)CCc1ccccc1)C(=O)O
InChIKey: XZJCTWVYKRGLQJ-ZIAGYGMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 341.5, ALogP 2.49, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): C[C@]12CCC=CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: LAZGFPQCCUTDPH-VYAPPMEMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 331.5, ALogP 6.2, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): COc1cccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: NBUSWHDRSYSCKC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.39, ALogP 2.14, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): Cc1c(CNc2ccc(Br)cc2)cnc2nc(N)nc(N)c12
InChIKey: XPCJHZXMQUMYFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 359.23, ALogP 2.87, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: MOIOQFQHLYFHRU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CCCN1CCC(c2cccnc2)C1
InChIKey: UIWBBOCIFDQWIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 190.29, ALogP 2.28, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CCCN1CCC(c2cccc(S(C)(=O)=O)c2)C1
InChIKey: RJYDYJIGFDPBRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.39, ALogP 2.29, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2noc3cc(F)ccc23)CC1
InChIKey: LIWHOEWNGHFGGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.47, ALogP 3.86, HBA 5, HBD 1, PSA 81.59, QED 0.68
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)cc1
InChIKey: INEZMESPIHIHHF-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.35, ALogP 4.93, HBA 5, HBD 1, PSA 79.5, QED 0.42
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1
InChIKey: WWFSTTKCQATYGJ-FCRIIEAOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.33, ALogP 4.16, HBA 6, HBD 2, PSA 116.8, QED 0.31
Compound (SMILES): CN(C[C@@H](CCN1CCC(Cc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: HRLAPQOFHQTVEC-HHHXNRCGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.13, ALogP 6.09, HBA 3, HBD 0, PSA 40.62, QED 0.33
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: ZYLBZJKJNAYAFU-AVGNSLFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.43, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): Oc1cc(C2CCNCC2)on1
InChIKey: YYOYGSTYWVHCJR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasminogen/fibrinogen interaction in pooled citreated human platelet-poor plasma assessed as inhibition of lysis of CaCl2/t-PA-induced clot by microtiter plate analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: UDLXKQIXEQMPBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 2)
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.5, ALogP 1.42, HBA 7, HBD 0, PSA 79.39, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: MNGOGZQMMAJHCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 2)
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.5, ALogP 2.66, HBA 6, HBD 0, PSA 62.32, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: FUJSCJDKCCXQSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 2)
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 413.49, ALogP 2.93, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)cc1
InChIKey: FSHOAPBVJOOOBU-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.93, ALogP 6.14, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): CCOc1nc2cccc(CC)c2c(=O)o1
InChIKey: GQODVGKEVQQEND-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.24, ALogP 2.15, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): Cn1nc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21
InChIKey: MWMKLQFOQVUILF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 3.6, HBA 5, HBD 1, PSA 73.38, QED 0.67
Compound (SMILES): CCOc1nc2cccc(Cl)c2c(=O)o1
InChIKey: IKBJPGAZNDONQO-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 225.63, ALogP 2.24, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOc1nc2cccc(C)c2c(=O)o1
InChIKey: RXRDLQPDTPLKJM-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 205.21, ALogP 1.9, HBA 4, HBD 0, PSA 52.33, QED 0.75
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2c1cccnc1
InChIKey: MXMFCEUTOXUVHB-GOVWGFSTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.53, ALogP 5.49, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SNCODYSDFYHLPQ-HYDYTQAJSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3420.77
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WRNKIDLXXXIELU-IEBWSBKVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): Cc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIKey: CQWCKQOYMCYQST-RZFJZAQRSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Ability to induce human glutamine synthetase in skeletal muscle cells
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.5, ALogP 5.94, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIKey: HZLBUICASOGMHC-NYMACZPPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 436.5, ALogP 5.64, HBA 4, HBD 1, PSA 47.28, QED 0.58
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4c3CCCC4)[C@@H]1C2
InChIKey: SVOYWFRIXKGEKC-XFVZBYQBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.63, ALogP 5.61, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): Cc1scc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)c1-c1ccccc1
InChIKey: NHGAAGXKVQORKD-HKCPTGHJSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.66, ALogP 6.71, HBA 3, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccc(Cl)cc1
InChIKey: XFDQFILRGZFZCE-SJLPKXTDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 423.99, ALogP 3.93, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): O=C1C=CC(=O)c2ncccc21
InChIKey: NVJSPQCVDHGYRE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 159.14, ALogP 1.02, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): C/C=C1\C2C=C(C)C[C@]1(N)c1ccc(O)nc1C2(C)C
InChIKey: GOFZQPREDCMUON-SVVPGJMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Binding affinity towards Acetylcholinesterase from fetal bovine serum
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 270.38, ALogP 3.14, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SCC(=O)N2
InChIKey: JVEASHNXBHDCCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 250.33, ALogP 0.44, HBA 5, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): COc1cc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)cs1
InChIKey: DJWHZRFVZXTSBD-AKPWRGIASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 405.56, ALogP 4.74, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): Cc1c(CNc2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: DCPBQWMARMWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.23, ALogP 3.42, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIKey: QOOAWHXXULEAFC-RTBURBONSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.57, ALogP 3.59, HBA 4, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1
InChIKey: NMYPTUIZBNECAG-ZPUYXXQXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 310 nM (pChEMBL 6.508999824523926)
Descriptors: MW 484.35, ALogP 4.63, HBA 6, HBD 2, PSA 99.73, QED 0.31
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: PHQUSKHDKPDYRN-XDQLBQEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccc(F)cc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: IVFIQYQKZVVEMA-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.09, ALogP 6.15, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SDFMZFWORWTSHN-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.55, ALogP 6.67, HBA 3, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: CBACROBVDLICEW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 500.53, ALogP 2.76, HBA 9, HBD 0, PSA 135.97, QED 0.27
Compound (SMILES): O=C(N[C@@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: QHBXTFDXKVCACS-MSOLQXFVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.54, ALogP 3.28, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCN)c([N+](=O)[O-])c1
InChIKey: XYSUDZRZSXTBRQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5660 nM (pChEMBL 5.247000217437744)
Descriptors: MW 317.35, ALogP 1.15, HBA 8, HBD 4, PSA 159.01, QED 0.46
Compound (SMILES): Cc1ccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
InChIKey: SSVDRIUIQGHMLI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: DPYCKGUROJUFMM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): CN(C[C@@H](CCN1CCC(CCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: GILLIBKHPUQVNU-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 525.16, ALogP 6.48, HBA 3, HBD 0, PSA 40.62, QED 0.29
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIKey: QOOAWHXXULEAFC-RBUKOAKNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.57, ALogP 3.59, HBA 4, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): COc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIKey: USBOCZIRMRDNKY-PKOBYXMFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for its inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.57, ALogP 3.29, HBA 5, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): C[C@H]1CC(c2c[nH]c3cc(F)ccc23)CCN1CCC1OCCc2cc(C(N)=O)ccc21
InChIKey: ZEJSMIRALRRUAZ-YSIXZZNSSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.54, ALogP 4.68, HBA 3, HBD 2, PSA 71.35, QED 0.61
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: ZZNMPZNCGBNJBR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.54, ALogP 2.86, HBA 7, HBD 0, PSA 92.83, QED 0.53
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: WQSTTZVZUNIDBE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 459.59, ALogP 4.24, HBA 5, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N32)cc1
InChIKey: PVTGBPNXHBYAJX-MZLICYQSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for binding affinity against Prothrombin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.51, ALogP 1.71, HBA 4, HBD 4, PSA 119.51, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2c1ccncc1
InChIKey: XAAZZZPPMNDFEH-GOVWGFSTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.53, ALogP 5.49, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
InChIKey: FKNZCFYWNHCQGE-DCNGBQHVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 349.52, ALogP 5.69, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: GSTGFHBCLUCUEI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 500.53, ALogP 2.76, HBA 9, HBD 0, PSA 135.97, QED 0.27
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: DPSICFWUAYTGRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.5, ALogP 3.23, HBA 4, HBD 2, PSA 74.59, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)C1
InChIKey: ASDKFOKSFQKONG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 407.49, ALogP 3.9, HBA 3, HBD 2, PSA 71.35, QED 0.67
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: NCCVKLHAWCZIET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 421.52, ALogP 4.29, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(=O)O)cc1C
InChIKey: VYTTUYRKQJLJKH-WOJBJXKFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for its inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.6, ALogP 3.89, HBA 4, HBD 3, PSA 66.4, QED 0.51