lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CO)cc1
InChIKey: QEKCMFKWDZHOOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1
InChIKey: IAGAVMMBKLNEPN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 192.22, ALogP 0.21, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: MXCQYIXLBGSZRW-LWKLBADKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration of compound to displace [125I]-MIP-1 alpha from CX3C chemokine receptor 5
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.81, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1
InChIKey: XYIGOFSKMMTCTC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.53, ALogP 4.96, HBA 4, HBD 5, PSA 116.7, QED 0.19
Compound (SMILES): O=C(CCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: JGHINESLHSSDOZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Inhibition of [3H]prazosin binding to Alpha-1 adrenergic receptor in bovine frontal cortex
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.51, ALogP 4.48, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: PXONMVAMARNSJO-GTVIQNQPSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C gamma
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 457.66, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: XOQAUJRUGUVSMZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 771.9, ALogP 5.71, HBA 14, HBD 2, PSA 186.39, QED 0.11
Compound (SMILES): C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: GPPXSZZXGYMBHW-QKFKETGDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human matrix metalloprotease 7
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 332.34, ALogP 2.62, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: QQTKVXCQLZIJPP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.28, ALogP 1.2, HBA 10, HBD 4, PSA 159.82, QED 0.33
Compound (SMILES): COC(=O)CN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S
InChIKey: PKXAILULYYLLEY-JYOAFUTRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 382.38, ALogP 1.7, HBA 9, HBD 0, PSA 108.21, QED 0.25
Compound (SMILES): CC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: LQWPXZAKPMZPOE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 3169 nM (pChEMBL 5.5)
Descriptors: MW 559.65, ALogP 5.23, HBA 9, HBD 1, PSA 125.42, QED 0.27
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCC[C@@H](N)C3)nc21
InChIKey: JXZIZOIXGMUPSK-HIFRSBDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C1CCC2(c3ccccc3)Nc3ccccc3N12
InChIKey: IIXONMQPWUMMAB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Competitive inhibition of human recombinant AKR1C2 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis
Measurement: Ki = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COC(=O)C(C)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: WHWVUIVBICTFFL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 553.71, ALogP 4.91, HBA 7, HBD 3, PSA 124.32, QED 0.16
Compound (SMILES): CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: IEMHVSUULYOXPT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 539.68, ALogP 4.96, HBA 6, HBD 4, PSA 135.32, QED 0.18
Compound (SMILES): CC(=N)N1CCC(N(CC(N)=O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: QYQMIYAPIMHSEV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 510.65, ALogP 3.58, HBA 6, HBD 4, PSA 141.11, QED 0.22
Compound (SMILES): COC(=O)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: RFQUOMWDNVTIQF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 525.66, ALogP 4.27, HBA 7, HBD 3, PSA 124.32, QED 0.19
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MKAWVKDUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)NO
InChIKey: LXKHXLQQHKRMFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 477.45, ALogP 2.38, HBA 7, HBD 2, PSA 117.64, QED 0.34
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccsc2CC1C(=O)NO
InChIKey: CDUNTBSHRUTDFM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 396.41, ALogP 2.54, HBA 6, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1
InChIKey: BRRNOCJIAXDCCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against disintegration (reversal of strand transfer)of HIV-1 integrase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 470.52, ALogP 5.87, HBA 7, HBD 4, PSA 137.43, QED 0.26
Compound (SMILES): COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C
InChIKey: MIJKZXWOOXIEEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.39, ALogP 3.56, HBA 6, HBD 2, PSA 102.29, QED 0.61
Compound (SMILES): CCOP(=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: PTSHMCCZVCAMNJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 436.45, ALogP 4.14, HBA 4, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCOCCOc1ccc(P(=O)(OCC)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1)[C@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: KLYPYTHLYUUKMT-GWZVJQKXSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C gamma
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.59, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: RQNOIZBVICJIJP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 650.78, ALogP 3.14, HBA 12, HBD 2, PSA 171.17, QED 0.23
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: VJXLWYGKZGTXAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=7.0
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 695.05, ALogP 8.43, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(CCC(N)=O)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: SYCHLRLBTIFAQR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 511.63, ALogP 3.78, HBA 6, HBD 4, PSA 147.1, QED 0.21
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(CCC(=O)O)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: RGTGCSLUNYBBSA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 512.61, ALogP 4.38, HBA 6, HBD 4, PSA 141.31, QED 0.2
Compound (SMILES): O=C(O)c1cnc2c(ccc3ncc(C(=O)O)c(O)c32)c1O
InChIKey: GIFCDUXKRJFRTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 300.23, ALogP 1.59, HBA 6, HBD 4, PSA 140.84, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of integrin alpha4-beta7 adhesion to JY cells
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): COc1ccc(P(=O)(OC(C)C)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: XUDSOJRUANECGX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 404.4, ALogP 2.87, HBA 5, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): CCCCCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: FITSVZFOIGFQQI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 446.48, ALogP 4.04, HBA 5, HBD 2, PSA 88.1, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(Cl)cc1
InChIKey: FGNDDXTVXSKQJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 of bovine striatum
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 397.95, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: SNRZRTRNGQJTPZ-BCAOEVRMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 774.92, ALogP -2.55, HBA 10, HBD 11, PSA 349.06, QED 0.03
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(C)(C)CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: KWQUTYNOCXTVHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.62, ALogP 7.44, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccc(-c3ccccc3)cc2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: PCAPSCAFNCUGDE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 542.57, ALogP 5.37, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): COc1ccc(P(=O)(OCC2CCCCC2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: KMYAHTGTYRRWEK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 458.5, ALogP 4.04, HBA 5, HBD 2, PSA 88.1, QED 0.37
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccccc12
InChIKey: QNFWERYZJLBANZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 expressed in MDCK cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 231.25, ALogP 1.63, HBA 4, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YYQQCCCNHSMMAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NEKNFURZHOMGBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.38, ALogP 3, HBA 6, HBD 6, PSA 173.26, QED 0.32
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
InChIKey: KVTYWHGIZSCFLG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.52, ALogP 5.55, HBA 7, HBD 3, PSA 130.36, QED 0.22
Compound (SMILES): NNC(=O)c1ccccc1S
InChIKey: HEEFKHNBQNJSOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by integration method (experiment 2)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 168.22, ALogP 0.58, HBA 3, HBD 3, PSA 55.12, QED 0.25
Compound (SMILES): CCOP(=O)(c1cccs1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: HFCXLBPJFPHTAN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 366.38, ALogP 2.54, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(N)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: XRIFBRFEZLXEFP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.37, ALogP 2.06, HBA 5, HBD 3, PSA 104.89, QED 0.32
Compound (SMILES): CCOP(=O)(c1ccncc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RLVHPDACJUGNSL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.34, ALogP 1.87, HBA 5, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: RIDPKPDSZKQZEK-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Sus scrofa
UniProt: P19621
Assay: Inhibition of pig kidney NEP by fluorimetry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 309.43, ALogP 2.53, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C3CCC(=O)O3)c2)cc(-c2ccccc2O)nc1N
InChIKey: DRXDUHAQLNLLGY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human mitogen-activated protein kinase kinase 4 (MKK4)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.42, ALogP 3.22, HBA 7, HBD 3, PSA 138.33, QED 0.56
Compound (SMILES): O=C(NO)/C(CC(=O)c1ccc(O)cc1O)=N\O
InChIKey: JKYBEBNHZKPBNE-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by strand transfer in vitro assay (experiment 2)
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.2, ALogP 0.01, HBA 7, HBD 5, PSA 139.45, QED 0.17
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/CCN2CCN(CC/N=C/c3cccc([N+](=O)[O-])c3O)C2c2cccc([N+](=O)[O-])c2O)c1O
InChIKey: XGIUKPGAMWNKBH-LPHFKDDMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 593.55, ALogP 3.38, HBA 13, HBD 3, PSA 221.31, QED 0.16
Compound (SMILES): O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIKey: KTOSNPAYUHDROQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 512.21, ALogP 2.2, HBA 14, HBD 2, PSA 333.44, QED 0.36
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccs2)[C@H](O)C[C@@H]1O
InChIKey: KVSLCHMLOXAYQJ-JRACIQGZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.61, ALogP 3.76, HBA 6, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(F)c2)[C@H](O)C[C@@H]1O
InChIKey: YTZPMGSDIYCPCW-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.57, ALogP 3.84, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(c1ccccc1F)N1Cc2ccccc2CC1C(=O)NO
InChIKey: PIHNCDLSZQOOPU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccccc1O
InChIKey: OMCYEZUIYGPHDJ-OQLLNIDSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(Cc2ccc(N(C)C)c(Cl)c2)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: UMQZVYZQZNXPGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 316.88, ALogP 4.84, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: WHSSPKJMHSINQB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: SJOPMJOBJHEHPB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)(C)C
InChIKey: UOAQMUMUMLWAOF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1991 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.38, ALogP 3.07, HBA 5, HBD 2, PSA 82.75, QED 0.72
Compound (SMILES): COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O
InChIKey: YLOYKYXNDHOHHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 374.35, ALogP 2.55, HBA 8, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2
InChIKey: ZSMRNRJMUKTCNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.46, ALogP 5.53, HBA 6, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-NXDIHJKXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2cc(N)ccc2CC1C(=O)NO
InChIKey: DPQCHTZYBRQXQC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.39, ALogP 2.06, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): CCOP(=O)(c1cccc(F)c1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: KADFIIKJGHEHDF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2CC1C(=O)NO
InChIKey: OHBFRMUALPHZIT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 429.41, ALogP 2.96, HBA 5, HBD 3, PSA 103.89, QED 0.32
Compound (SMILES): CCCc1c(OCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: XNGZNUAVYKUZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: QNBSPVOSPHERSL-SFQUDFHCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 457.53, ALogP 6.39, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YBCRBLDQMPYCRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCCOc2ccc(OC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YJTYFVIOMCEYTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c(C(=O)O)c(C)c1O2
InChIKey: VEGGRTFDFMUBPD-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.36, ALogP 2.23, HBA 10, HBD 4, PSA 193.96, QED 0.21
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCCC1C(=O)NO
InChIKey: MDDQQIMYYBMNMU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki > 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 328.31, ALogP 1.52, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RBLCSCFFNCADJO-UEEDVJNSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: CCIGYTQGGWYUNA-LELZANKISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 394.51, ALogP 2.99, HBA 5, HBD 4, PSA 107.22, QED 0.38
Compound (SMILES): CCCc1c(OCCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: XGUIGUUQJRJNFL-QGOAFFKASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.55, ALogP 6.78, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KPNHRZBBKFZVMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.4, ALogP 3.85, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CNc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: LVILSLBAZNNJIT-VCDOQTMRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.52, ALogP 3.02, HBA 5, HBD 5, PSA 110.02, QED 0.33
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: CHDOVUGJRCWTAC-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.58, ALogP 3.7, HBA 5, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-XRHLQHRESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki > 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: AMWQWEAPDPIRRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 475.54, ALogP 6.15, HBA 6, HBD 1, PSA 91.02, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: HWPJOGXDDWSUFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 380.23, ALogP 2.32, HBA 10, HBD 2, PSA 213.02, QED 0.55
Compound (SMILES): O=C1OC2C(O)COC2(O)C1(O)Cc1cc(O)c(O)c(Br)c1Br
InChIKey: KYQGDJSJCJZIAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 456.04, ALogP -0.1, HBA 8, HBD 5, PSA 136.68, QED 0.31
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccn2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: TZNUGSCRBFBAFR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.46, ALogP 3.1, HBA 6, HBD 2, PSA 100.99, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CO)c1
InChIKey: YHRRFPHKXXYHDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1CO
InChIKey: CZOUTEDNZRYTGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: TXTQURPQLVHJRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 202.19, ALogP 0.24, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: PXONMVAMARNSJO-RXYYUPRCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C delta
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 457.66, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: PKQIJKCKDMECHH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 779.89, ALogP 5.96, HBA 13, HBD 2, PSA 186.39, QED 0.11
Compound (SMILES): CCCc1c(OCCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: OMZLWUCIRCWAKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.57, ALogP 6.54, HBA 6, HBD 1, PSA 91.02, QED 0.21
Compound (SMILES): CCOP(=O)(c1ccc(F)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQYWUYPYYFALAI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(C)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: USYXNFCQBGQYRW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.38, ALogP 2.78, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(/C=C/c1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: IAZFWEJODMHVIO-OUKQBFOZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.39, ALogP 3.82, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: VKZGOHFGTOOZHY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 712.85, ALogP 4.49, HBA 12, HBD 2, PSA 171.17, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YLMSOIIFAYJNMX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 667.81, ALogP 5.53, HBA 10, HBD 2, PSA 158.7, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: AEDJOIBTFWFFLB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 659.81, ALogP 5.28, HBA 11, HBD 2, PSA 158.7, QED 0.16
Compound (SMILES): CCCc1c(OCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: WELKFNXQERYWJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.54, ALogP 6.15, HBA 6, HBD 1, PSA 91.02, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: RAQQNCJUGFKYOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.51, ALogP 5.76, HBA 6, HBD 1, PSA 91.02, QED 0.27
Compound (SMILES): CCOP(=O)(c1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: MXGYLPKHTGTZKG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 360.35, ALogP 2.47, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): CCOCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: GMNFREWQYNXZAF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.43, ALogP 2.5, HBA 6, HBD 2, PSA 97.33, QED 0.27
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CO)cc1
InChIKey: QEKCMFKWDZHOOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): O=C(CCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: JGHINESLHSSDOZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.51, ALogP 4.48, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: PXONMVAMARNSJO-GTVIQNQPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C delta
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.66, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: GPPXSZZXGYMBHW-QKFKETGDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease 9
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 332.34, ALogP 2.62, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: QQTKVXCQLZIJPP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.28, ALogP 1.2, HBA 10, HBD 4, PSA 159.82, QED 0.33
Compound (SMILES): CC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: LQWPXZAKPMZPOE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 559.65, ALogP 5.23, HBA 9, HBD 1, PSA 125.42, QED 0.27
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C1CCC2(c3ccccc3)Nc3ccccc3N12
InChIKey: IIXONMQPWUMMAB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Competitive inhibition of human recombinant AKR1C1 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis
Measurement: Ki = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MKAWVKDUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki > 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)NO
InChIKey: LXKHXLQQHKRMFP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.45, ALogP 2.38, HBA 7, HBD 2, PSA 117.64, QED 0.34
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccsc2CC1C(=O)NO
InChIKey: CDUNTBSHRUTDFM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.41, ALogP 2.54, HBA 6, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C
InChIKey: MIJKZXWOOXIEEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.39, ALogP 3.56, HBA 6, HBD 2, PSA 102.29, QED 0.61