lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: ZXQYLBWEILBYIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 512.97, ALogP 4.3, HBA 8, HBD 3, PSA 108.42, QED 0.3
Compound (SMILES): OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: OOWWSELYEWEGFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.97, ALogP 3.56, HBA 9, HBD 3, PSA 121.31, QED 0.32
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(C#N)cc3)cc2)o1
InChIKey: NAYVOTYJJPROOM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 360.37, ALogP 3.12, HBA 5, HBD 2, PSA 103.33, QED 0.74
Compound (SMILES): Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12
InChIKey: XFTFQOAUKKRYKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Inhibition of rat GSK3-beta in L6 cells assessed as accumulation of glycogen
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 443.49, ALogP 4.33, HBA 7, HBD 2, PSA 124, QED 0.41
Compound (SMILES): CCC[C@H]1CCN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1
InChIKey: MMSXGVAPNNIHSW-GEYQZXRLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 557.73, ALogP 5.41, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccccc3)CCN2)c1
InChIKey: UKXYKYZOSFWZIM-FLQGXGFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 605.77, ALogP 5.85, HBA 4, HBD 3, PSA 81.67, QED 0.23
Compound (SMILES): CO[C@]1(c2cccc(C#N)c2)CCCC[C@@H]1CN(C)C
InChIKey: PEFNNJLMNBFNNG-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 6236 nM (pChEMBL 5.210000038146973)
Descriptors: MW 272.39, ALogP 3.15, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccco2)C(c2ccccc2)C1
InChIKey: OTWDUGHBEGSMRY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.51, ALogP 3.97, HBA 4, HBD 1, PSA 84.87, QED 0.39
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in CHO cells assessed as inhibition of RANTES-induced intracellular Ca2+ mobilization after 10 mins by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 25.43 nM (pChEMBL 7.590000152587891)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccsc2)C(c2ccccc2)C1
InChIKey: DOBQBATWARGAHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 443.58, ALogP 4.43, HBA 4, HBD 1, PSA 71.73, QED 0.37
Compound (SMILES): COCCn1cc(-c2cccc(F)c2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: HDSIIFGJFJZGPL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 524.53, ALogP 3.35, HBA 7, HBD 2, PSA 114.25, QED 0.4
Compound (SMILES): Cc1c(Cc2cncnc2N)csc1CCO
InChIKey: MEZQUELVNWOHDN-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 249.34, ALogP 1.55, HBA 5, HBD 2, PSA 72.03, QED 0.86
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12
InChIKey: ZZAOLDVNKJEEFU-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 348.45, ALogP 2.46, HBA 7, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CCc1ccccc1
InChIKey: SMBDWEURJAAOAQ-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.55, ALogP 4.4, HBA 3, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccc2ccccc2c1
InChIKey: UVFBPEBPXILYRM-UIOOFZCWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455.58, ALogP 5.16, HBA 3, HBD 3, PSA 66.4, QED 0.32
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21
InChIKey: MFKHVNDQMBWBBI-PISWEHOVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.44, ALogP 5.09, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C[C@@H](CN1CC[C@@H](n3c(C)nc4cc(C)ccc43)[C@H](OC)C1)C2
InChIKey: KBHALIJUSMYPCR-AFWDCEBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by cAMP assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.59, ALogP 4.51, HBA 6, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCCCN2)c1
InChIKey: YVAHUCDZRFTLIY-KWXIBIRDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 515.65, ALogP 4.38, HBA 4, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2cccs2)C(c2ccccc2)C1
InChIKey: GGVKMOBMFZGZAT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 443.58, ALogP 4.43, HBA 4, HBD 1, PSA 71.73, QED 0.37
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)c1
InChIKey: IMLFGXXOMAMMFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.97, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human cloned 5HT1A receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COCCn1cc(-c2ccc(O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: LONQIKJTQZJXGV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.55, ALogP 2.77, HBA 8, HBD 3, PSA 134.48, QED 0.37
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: GGZXPLBOHPDZIZ-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.47, ALogP 2.75, HBA 8, HBD 3, PSA 96.95, QED 0.47
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)sc12
InChIKey: KHTUORKUWBDRBX-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 8406.21 nM (pChEMBL 5.079999923706055)
Descriptors: MW 400.89, ALogP 3.26, HBA 7, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: LZDVGHOBYFYGHX-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 385.53, ALogP 4.2, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CC1CCCCC1
InChIKey: DQYQHPUASSQDSB-VXKWHMMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.57, ALogP 4.73, HBA 3, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)c1ccccc1
InChIKey: ZOFFBAOTPKMRBJ-SFTDATJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 4.14, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): CC(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GNCWXHHRBZYERE-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CO[C@@H]1CN(C[C@@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21
InChIKey: LZBZURMZSQMQEB-KPGYKUMBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by cAMP assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.65, ALogP 4.92, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): CO[C@H]1CN(CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n1c(C)nc2cc(C)ccc21
InChIKey: XXWKAPSDJYNICL-SVBPBHIXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by cAMP assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.62, ALogP 4.9, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(OCC1CC1)c1cccc(O)c1
InChIKey: QEDLIMYVQKJVCR-MJGOQNOKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 3667 nM (pChEMBL 5.440000057220459)
Descriptors: MW 303.45, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1cc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)no1
InChIKey: NGRRXSCLEIRNIP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.52, ALogP 3.67, HBA 5, HBD 1, PSA 97.76, QED 0.38
Compound (SMILES): Cc1cc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)on1
InChIKey: ZZLZGQNFHWDVJY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.52, ALogP 3.67, HBA 5, HBD 1, PSA 97.76, QED 0.38
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccncc2)C(c2ccccc2)C1
InChIKey: MOOBLCMRFBVHKO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.54, ALogP 3.77, HBA 4, HBD 1, PSA 84.62, QED 0.38
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2cccnc2)C(c2ccccc2)C1
InChIKey: RFQJPKLHHZWERI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.54, ALogP 3.77, HBA 4, HBD 1, PSA 84.62, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of BzATP-induced pore formation flux by fluorometric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccc3ccccc3c2)C(c2ccccc2)C1
InChIKey: RPWQHZJXBNJQBH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.61, ALogP 5.53, HBA 3, HBD 1, PSA 71.73, QED 0.23
Compound (SMILES): COCCn1cc(-c2ccn[nH]2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: GYGWNQAEMBWBRJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.51, ALogP 1.79, HBA 8, HBD 3, PSA 142.93, QED 0.39
Compound (SMILES): COCCn1cc(-c2cccnc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: NRZFQXKEAHADEZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.54, ALogP 2.46, HBA 8, HBD 2, PSA 127.14, QED 0.43
Compound (SMILES): CCCCSCC(=O)C(F)(F)F
InChIKey: PEBSSHOGFAFMQB-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 200.22, ALogP 2.65, HBA 2, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2ccon2)cc(-c2ccon2)c1
InChIKey: KZYSQAFJXXLUSQ-MRFDPFKHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 533.6, ALogP 5.31, HBA 7, HBD 3, PSA 116.66, QED 0.27
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: YMMAHNYFXNAREN-GCJKJVERSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 467.59, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2ncco2)cc(-c2ncco2)c1
InChIKey: WGYRDHMVDDVNRZ-BNIKKZEQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.6, ALogP 5.31, HBA 7, HBD 3, PSA 116.66, QED 0.27
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nnnn2C)cc(C(C)(C)C(=O)O)c1
InChIKey: HJYDRMMVPRLQMJ-CTNGQTDRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 551.67, ALogP 4.23, HBA 7, HBD 3, PSA 125.27, QED 0.34
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](Cc2ccccc2)C1=O
InChIKey: HKTSYBSUGBDMKQ-BPDVJUFUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 633.78, ALogP 4.81, HBA 5, HBD 3, PSA 90.9, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(CO)n1-c1ccc(C#N)cc1
InChIKey: UCPMDYKZPYSRQF-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 606.64, ALogP 4.84, HBA 7, HBD 1, PSA 116.29, QED 0.31
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(CF)n1-c1ccc(C#N)cc1
InChIKey: QFOGRMUMQDEKLP-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 608.63, ALogP 5.82, HBA 6, HBD 0, PSA 96.06, QED 0.26
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](CC(C)C)C1=O
InChIKey: HZSLONNESJAHNY-IDPSDNDTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 599.76, ALogP 4.61, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cc(Cl)cc3Cl)CC2)CC1
InChIKey: IEMSLTPIYQZIGD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 539.94, ALogP 6.69, HBA 4, HBD 2, PSA 56.84, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)NCc3cccc(F)c3)CC2)CC1
InChIKey: QJFXDZVKRFQGQF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.62, ALogP 4.55, HBA 4, HBD 2, PSA 56.84, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GIYCAHCPFIZYMQ-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: MUYREESVDCFSSL-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 434.5, ALogP 2.29, HBA 6, HBD 3, PSA 103.79, QED 0.41
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2ccnn2)cc(-n2ccnn2)c1
InChIKey: GHILKFUWMODLTJ-BNIKKZEQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.61, ALogP 3.16, HBA 9, HBD 3, PSA 126.02, QED 0.3
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)(C)C(=O)O)c1
InChIKey: OMYKGVIQNBTKOU-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.304 nM (pChEMBL 9.520000457763672)
Descriptors: MW 537.64, ALogP 3.84, HBA 7, HBD 3, PSA 125.27, QED 0.34
Compound (SMILES): CC(C)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: JHSQADBOQIOZCJ-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.63, ALogP 4.61, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CC(C)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: CAFBEDWUSCRFBS-IRLDBZIGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 507.66, ALogP 4.99, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](C2CC2)C1=O
InChIKey: HHFXRPPCGYBTGG-FNBYOJNGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 583.72, ALogP 3.98, HBA 5, HBD 3, PSA 90.9, QED 0.29
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](C2CCCC2)C1=O
InChIKey: GEZOBYGDQAVHMG-WGNKJVRNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 611.77, ALogP 4.76, HBA 5, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): C=Cc1c(C2CC2)nc([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)n1-c1ccc(C#N)cc1
InChIKey: ILZREDWBHPKCJY-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 602.65, ALogP 5.99, HBA 6, HBD 0, PSA 96.06, QED 0.25
Compound (SMILES): CCc1c(C2CC2)nc([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)n1-c1ccc(C#N)cc1
InChIKey: MEFSMZQDNKARNH-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 604.67, ALogP 5.91, HBA 6, HBD 0, PSA 96.06, QED 0.25
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cccc3Cl)CC2)CC1
InChIKey: ZWNBANLWZZXEKO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 505.49, ALogP 6.04, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BEMAWHUATSKVDF-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 506.56, ALogP 3.2, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1
InChIKey: PIKIDBPDYRQPFX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): COC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: TTZQPUPTVJAEIJ-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 478.51, ALogP 2.42, HBA 7, HBD 3, PSA 130.09, QED 0.37
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2n1
InChIKey: CGNPJXAKYVYRST-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2n1
InChIKey: YMHFQDFREPFUMV-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCO)cc1
InChIKey: FDBNUXAMAFEWOP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.99, ALogP 4.08, HBA 4, HBD 3, PSA 101.87, QED 0.24
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIKey: LNVHZRMEIXSZKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 396.81, ALogP 4.64, HBA 4, HBD 4, PSA 108.72, QED 0.4
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: IQUQYZRIYXKKDB-KNQAVFIVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 493.63, ALogP 4.43, HBA 6, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: SPDRJYHRLHGQBR-CTNGQTDRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 479.6, ALogP 4.18, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CCc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: CLXQASNQVOBRFA-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.6, ALogP 4.04, HBA 6, HBD 2, PSA 87.97, QED 0.45
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ANDYBNKRXGVQGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.39, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: LUJLISGGFLGFKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](CCC)C1=O
InChIKey: JZNBSMOUXMVJJI-IVPISEAZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 571.71, ALogP 3.98, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](CC(C)C)C1=O
InChIKey: SQTISKBGLRIMMR-ISYGQMQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 585.74, ALogP 4.22, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](Cc2ccccc2)C1=O
InChIKey: SQPZARAMVNZQOD-GIUJWDCDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 619.75, ALogP 4.42, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C(C)(C)C)cn1-c1ccc(C#N)cc1
InChIKey: BAMOBWKTFZNYDW-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.66, ALogP 5.77, HBA 6, HBD 0, PSA 96.06, QED 0.29
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(F)cccc3F)CC2)CC1
InChIKey: GRLCSEWTOACLTP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OYFJDPJIGCMKKI-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 504.59, ALogP 3.23, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: SVLPSGKSYVCBRQ-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 490.56, ALogP 2.84, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIKey: KDFQAERRZQLBCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: LYHDXABKNJMNEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: RRHZFCXDULLQHS-QUCCMNQESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.58, ALogP 3.87, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C(C)C)cn1-c1ccc(C#N)cc1
InChIKey: BIOIJKGVXPTLRF-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 578.63, ALogP 5.59, HBA 6, HBD 0, PSA 96.06, QED 0.29
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HASNZFFRDSPBMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.63, ALogP 4.54, HBA 5, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](CC)C1=O
InChIKey: SOSILAYXEBGSER-XBGOEWRMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 557.68, ALogP 3.59, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: DGRXLTADUFHHBN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 425.6, ALogP 4.23, HBA 5, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2nccs2)C1
InChIKey: MHYMQEOZSXVCAM-JGYHPKCFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 570.66, ALogP 2.81, HBA 7, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)ccc3F)CC2)CC1
InChIKey: NXJNUASOAQRPKJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)cc3F)CC2)CC1
InChIKey: NIQWPNGICRVKCM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DIZGMOHGYCJEBO-JTHBVZDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 462.51, ALogP 2.2, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YURFZWNLXFKRFO-RBBKRZOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 498.56, ALogP 1.62, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2ccnn2)cc(-n2ccnn2)c1
InChIKey: DGYXGFPBBALNKC-IRLDBZIGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.61, ALogP 3.84, HBA 8, HBD 2, PSA 105.79, QED 0.35
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)cn1-c1ccc(C#N)cc1
InChIKey: DIIYNJJEHJXNPJ-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 576.62, ALogP 5.35, HBA 6, HBD 0, PSA 96.06, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2cccs2)C1
InChIKey: QNAUIQFUNUANGG-YHYSZDIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 569.67, ALogP 3.41, HBA 6, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2cccnc2)cn1-c1ccc(C#N)cc1
InChIKey: VWBXKWIZHKCIDZ-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 613.64, ALogP 5.53, HBA 7, HBD 0, PSA 108.95, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2ccccn2)cn1-c1ccc(C#N)cc1
InChIKey: XFIGITXJDHMERB-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 613.64, ALogP 5.53, HBA 7, HBD 0, PSA 108.95, QED 0.22
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccco2)C1
InChIKey: YFSSMGIKETYJOY-CUCBPSOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 553.61, ALogP 2.94, HBA 6, HBD 3, PSA 104.04, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2cccnc2)C1
InChIKey: IMKXYXBHFRRSCC-PWOSISDISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 564.63, ALogP 2.74, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: AVIOZEGAUFSOTR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 501.07, ALogP 5.39, HBA 5, HBD 2, PSA 66.07, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(F)(F)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CYLJDKJSOJVUOS-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 455.46, ALogP 3.77, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)c1
InChIKey: XBIBNHNLAZMICE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)c1
InChIKey: RRZHLCPBZXAZPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 372.43, ALogP 4.47, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: IDPUQOWVIAMLNB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.9, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: NTOHKBIOUPYUFZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 354.86, ALogP 3.53, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCN(C)C1
InChIKey: SLHBSTYTLCJYLO-GOSISDBHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 319.88, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCN(C)C1
InChIKey: SLHBSTYTLCJYLO-SFHVURJKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 319.88, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1
InChIKey: VPPVMKGWSISMAW-KRWDZBQOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCNC1
InChIKey: VPPVMKGWSISMAW-QGZVFWFLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.85, ALogP 3.42, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccccc2F)C1
InChIKey: MOYZPMYCZRHSLE-AMUPCTJBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 581.64, ALogP 3.49, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCc2ccccc2)CN1)[C@H]1CC(=O)N(Cc2ccccn2)C1
InChIKey: GLGMFTLBJXUZQC-DBXUVXQGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 564.63, ALogP 2.74, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIKey: IIESNNNPVZOBJC-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 603.67, ALogP 5.18, HBA 8, HBD 0, PSA 99.32, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(-c2ccccc2)cn1-c1ccc(C#N)cc1
InChIKey: YCEWYVGKSIYEOE-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 612.65, ALogP 6.14, HBA 6, HBD 0, PSA 96.06, QED 0.2