lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WVYUBYOZPPLWTR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 440.4, ALogP 3.72, HBA 6, HBD 1, PSA 88.84, QED 0.61
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)ccc1O)C(C)C
InChIKey: WHKGYJCRLQITBW-SWJBRDQASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 899.96
Compound (SMILES): CN1CCN(CCN(c2cccn(O)c2=O)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: JGESVFFMSKZGDK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.02, ALogP 2.97, HBA 8, HBD 1, PSA 95.32, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cc(Cl)no2)CC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: FWGPDHJBQADSPP-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 577.77, ALogP 5.62, HBA 6, HBD 2, PSA 106.35, QED 0.34
Compound (SMILES): CNC[C@H]1CCCC[C@]1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-ZBFHGGJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
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](OCCN(C)C)CCN2)c1
InChIKey: KCPUSDLIDQXISF-XFBWMNOSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 602.77, ALogP 3.94, HBA 6, HBD 3, PSA 94.14, QED 0.29
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](OCC3CCCCC3)CCN2)c1
InChIKey: OSVQUANTTIARBU-GJZXTFMBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 627.82, ALogP 5.95, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): CC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@H]3CC[C@@H](C2)N3CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2)C1
InChIKey: GRXLRILPVAQNOX-PKQPGRETSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 608.71, ALogP 6.41, HBA 5, HBD 1, PSA 73.71, QED 0.34
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)NC1CCCCC1)c1ccccc1
InChIKey: KRWVPQRCPFINHU-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.71, ALogP 5.82, HBA 5, HBD 1, PSA 66.29, QED 0.5
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)C1CCCCC1)c1ccccc1
InChIKey: MITCPTXLKAUFRK-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.7, ALogP 5.88, HBA 5, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): CCC(O)(CC)C(=O)NCc1ccc(-c2cccc(F)c2C(=O)OC)cc1F
InChIKey: BRSJKNBMTBOEAF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.41, ALogP 3.59, HBA 4, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C(O)(C(F)(F)F)C(F)(F)F)c(F)c1
InChIKey: WVWYMPHEDAYNLZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 471.3, ALogP 3.89, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C(C)(C)O)c(F)c1
InChIKey: VGXHQCJIZOHGON-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.36, ALogP 2.81, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)N2C(C)CN(/C(=N/C#N)Nc3ccccc3C)CC2C)cc1OC
InChIKey: OUWZUBQJSSVTNY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 449.56, ALogP 3.43, HBA 5, HBD 1, PSA 90.19, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cn(CC2CC2)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SRRARWAZSWSFNR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.56, ALogP 3.83, HBA 6, HBD 2, PSA 105.02, QED 0.45
Compound (SMILES): Cn1cc(-c2ncccn2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: SNJYYYBGYWMNAU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.47, ALogP 1.75, HBA 8, HBD 2, PSA 130.8, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc(N2CCOCC2)c(CO)c1
InChIKey: GTVZNAWXHQGKPW-GQCTYLIASA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aures sortase A by FRET assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 344.44, ALogP 2.73, HBA 5, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): Cn1cc(-c2ccccc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: ANGZYJHVTPDSFK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.5, ALogP 2.96, HBA 6, HBD 2, PSA 105.02, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(C(=O)O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: JOGZBTNLTXACOR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.5, ALogP 2.66, HBA 7, HBD 3, PSA 142.32, QED 0.4
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(N)nc12
InChIKey: VNGOAGLZSGVQHX-SSDOTTSWSA-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 366.4, ALogP 2.3, HBA 7, HBD 4, PSA 112.74, QED 0.39
Compound (SMILES): CCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: WLHVLZCAYDHWGO-IALFWVKVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 373.49, ALogP 3.81, HBA 3, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCNCC4)c23)ccc1OCc1ccccn1
InChIKey: CAZQZPUZMIOJCR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.96, ALogP 3.01, HBA 9, HBD 3, PSA 113.11, QED 0.33
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2Cl)CC1
InChIKey: XFHLEOOAWLOFHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.91, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc1ccccn1
InChIKey: KOQXIMMOAUHZFN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.95, ALogP 4.2, HBA 8, HBD 2, PSA 101.08, QED 0.38
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIKey: VZUVCAGXYLMFEC-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 451.74, ALogP 6.82, HBA 1, HBD 0, PSA 7.12, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIKey: HLNKJDYNEWLULB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.64, ALogP 5.26, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): O=c1c(N(CCN2CCSCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O
InChIKey: OMPYFSXSVDORIO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 522.05, ALogP 3.78, HBA 8, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): O=c1c(N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O
InChIKey: LNJYGNLGJFKFCM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.98, ALogP 3.06, HBA 8, HBD 1, PSA 101.31, QED 0.47
Compound (SMILES): CCOc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)CC2)on1
InChIKey: CBNAQLDBUNJJLZ-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 587.38, ALogP 5.36, HBA 7, HBD 2, PSA 115.58, QED 0.31
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)CC2)on1
InChIKey: OULIMCUBOYWVQV-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.36, ALogP 4.97, HBA 7, HBD 2, PSA 115.58, QED 0.35
Compound (SMILES): O=C([O-])c1cnc(Cc2cc(Cl)ccc2OCc2ccccc2)s1.[Na+]
InChIKey: CEXUPLFJCYPPSX-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.83, ALogP 4.66, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): O=C([O-])c1nc(Cc2cc(Cl)ccc2OCc2ccccc2)cs1.[Na+]
InChIKey: BFGHMBWTDNLRQA-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.83, ALogP 4.66, HBA 4, HBD 1, PSA 59.42, QED 0.69
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](OCCOC)CCN2)c1
InChIKey: QZIUWBOXWNXLDR-RRGQHJHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.72, ALogP 4.02, HBA 6, HBD 3, PSA 100.13, QED 0.27
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](OCC3CC3)CCN2)c1
InChIKey: WSFDRCGQYOUFEJ-XFBWMNOSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 585.74, ALogP 4.78, HBA 5, HBD 3, PSA 90.9, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2CCN(/C(=N/C#N)Nc3cccc4ncccc34)CC2c2ccccc2)cc1OC
InChIKey: KMQDXQUTSKJMBL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.59, ALogP 4.7, HBA 6, HBD 1, PSA 103.08, QED 0.23
Compound (SMILES): COc1ccc(CCCC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: ACGZLYSAITUWCA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 525.65, ALogP 5.17, HBA 5, HBD 1, PSA 90.19, QED 0.25
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CO)c(F)c1
InChIKey: FODPXUPYNAACFP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 335.31, ALogP 2.03, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(O)CC2)c(F)c1
InChIKey: UMKYTNIQPXEQBT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 361.34, ALogP 2.56, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): O=C(Nc1cc(-c2cccc(F)c2F)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: GTIVALHFRYXWRY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 548.47, ALogP 4.26, HBA 6, HBD 2, PSA 105.02, QED 0.37
Compound (SMILES): Cc1ncc(Cc2nn(C)c(CCO)c2C)c(N)n1
InChIKey: UGRAIXLMEAMZAC-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 261.33, ALogP 0.53, HBA 6, HBD 2, PSA 89.85, QED 0.84
Compound (SMILES): Cc1ncc(Cc2c(C)c(CCO)nn2C)c(N)n1
InChIKey: AGDPLKPBBDPFGI-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 261.33, ALogP 0.53, HBA 6, HBD 2, PSA 89.85, QED 0.84
Compound (SMILES): CN1CCc2nc(C(=O)NC3CCCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: ARPFWVKYXJZULB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.01, ALogP 3.74, HBA 5, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): CC(=O)N1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: JNCKWWADGCZZGL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 523, ALogP 3.27, HBA 9, HBD 2, PSA 121.39, QED 0.34
Compound (SMILES): CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: BZUIGXZUUGQBLL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.99, ALogP 3.35, HBA 9, HBD 2, PSA 104.32, QED 0.36
Compound (SMILES): O=C1C[C@@H]2c3ccccc3O[C@H]3c4cc(O)ccc4-c4c(O)cc(O)c1c4[C@H]23
InChIKey: DBGJQYIYUBGFLT-GQIHDASDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 372.38, ALogP 4.37, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): CNCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: MPSMEEDGQBLMNI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.88, ALogP 3.32, HBA 8, HBD 3, PSA 109.87, QED 0.35
Compound (SMILES): O=C1C[C@]2(O)c3ccccc3O[C@H]3c4cc(O)ccc4-c4c(O)cc(O)c1c4[C@@H]32
InChIKey: CJDAIJHZTKDLTJ-VABKMULXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.38, ALogP 3.48, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): O=C1c2c(O)cc(O)c3c2[C@@H]2[C@@H](c4ccccc4O[C@H]2c2cccc(O)c2-3)[C@H]1O
InChIKey: JFOHOILWNMBZGW-QSABTFIQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.38, ALogP 3.34, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): O=c1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cccn1O
InChIKey: ROXDKSYNRMRPOM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 448.5, ALogP 4.27, HBA 6, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): CCN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NZHYOLNTGNGMON-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.43, ALogP 3.09, HBA 6, HBD 1, PSA 88.84, QED 0.66
Compound (SMILES): CC(C)N(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: LUXNVTGRZAPNHK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 400.46, ALogP 3.48, HBA 6, HBD 1, PSA 88.84, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2ccno2)CC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: QQIRAQTUPCPEMD-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.33, ALogP 4.97, HBA 6, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): O=C([O-])c1coc(Cc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: SLHHWKVTMCHQQF-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.77, ALogP 4.2, HBA 4, HBD 1, PSA 72.56, QED 0.73
Compound (SMILES): CCCCO[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: KFFGTGJROQQPNX-XFBWMNOSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 587.75, ALogP 5.17, HBA 5, HBD 3, PSA 90.9, QED 0.25
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](OC(C)C)CCN2)c1
InChIKey: FODNXSYOKTVTCQ-RRGQHJHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 573.73, ALogP 4.78, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CNCC1CCCCC1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: WIHCHSXCHHKOFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.63, ALogP 4.78, HBA 5, HBD 1, PSA 90.19, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: DDFDPKQHHZWBEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 483.57, ALogP 4.46, HBA 5, HBD 1, PSA 90.19, QED 0.33
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIKey: XMOCLSLCDHWDHP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): O=C(Nc1cc(-c2cccc(F)c2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: XWYBCZLTGWYNFJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 530.48, ALogP 4.12, HBA 6, HBD 2, PSA 105.02, QED 0.39
Compound (SMILES): O=C(Nc1cc(-c2ccccc2F)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: KWFVVFFVJWGHHI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 530.48, ALogP 4.12, HBA 6, HBD 2, PSA 105.02, QED 0.39
Compound (SMILES): Cc1ncc(Cc2[nH]nc(CCO)c2C)c(N)n1
InChIKey: UAEXHGVNKSTARU-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 247.3, ALogP 0.52, HBA 5, HBD 3, PSA 100.71, QED 0.73
Compound (SMILES): N#Cc1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nsc1SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NTJGNPKNPVNMPD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aures sortase A by FRET assay
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 500.54, ALogP 4.78, HBA 11, HBD 0, PSA 157.1, QED 0.16
Compound (SMILES): CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
InChIKey: YYYAVCKEQQNXIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 337.9, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1ccccn1
InChIKey: VMDUWDNQTGHKSN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 491.55, ALogP 2.91, HBA 10, HBD 3, PSA 130.54, QED 0.3
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: UEFDPQIFYVNTDS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 372.4, ALogP 2.7, HBA 6, HBD 1, PSA 88.84, QED 0.7
Compound (SMILES): COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1
InChIKey: PXOQNEQRSUORAM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.55, ALogP 3.66, HBA 9, HBD 3, PSA 117.65, QED 0.29
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)N(C)c3cccn(O)c3=O)cc2)cc1
InChIKey: GVTAXPJFCIKNRR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 386.43, ALogP 3.01, HBA 6, HBD 1, PSA 88.84, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cc(C3CC3)on2)CC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: TUIWHXCJRKRVNE-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 583.39, ALogP 5.84, HBA 6, HBD 2, PSA 106.35, QED 0.31
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c(=O)n1O
InChIKey: CQAUVGAVNXQLQF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.87, ALogP 3.66, HBA 6, HBD 1, PSA 88.84, QED 0.64
Compound (SMILES): Cc1cc(C(=O)O)cn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: BEPSWSOFMIKFDW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.82, ALogP 4.78, HBA 3, HBD 1, PSA 51.46, QED 0.69
Compound (SMILES): O=C([O-])c1ccn(Cc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: DXUCMACYFHQSQY-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.78, ALogP 3.86, HBA 4, HBD 1, PSA 64.35, QED 0.74
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](OCC)CCN2)c1
InChIKey: JWYOKBPWLVCFKU-ICYKMPLBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.7, ALogP 4.39, HBA 5, HBD 3, PSA 90.9, QED 0.34
Compound (SMILES): COc1cccc([C@@]2(OCCCO)CCCC[C@@H]2CN(C)C)c1
InChIKey: GWOOARVSRFHYAH-MJGOQNOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.46, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.75
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: QUQBNDBRZFKIQQ-FLQGXGFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 611.82, ALogP 6.58, HBA 4, HBD 3, PSA 81.67, QED 0.24
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](OC(C)=O)CCN2)c1
InChIKey: MORGCTFWWMNIEY-ICYKMPLBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 573.68, ALogP 3.92, HBA 6, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2c[nH]c3ccccc23)C(c2ccccc2)C1
InChIKey: FZKYRLUFPKMCIV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.58, ALogP 4.85, HBA 3, HBD 2, PSA 87.52, QED 0.25
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)C(c2ccccc2)C1
InChIKey: JZSWOUQBABEFPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 495.67, ALogP 5.74, HBA 3, HBD 1, PSA 71.73, QED 0.33
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCN(C(=O)C1CCCCC1)c1ccccc1
InChIKey: HQDJEQYXYOVVSB-GPOLMCQNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 463.67, ALogP 5.49, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1
InChIKey: JKHRCGUTYDNCLE-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 303.25, ALogP 2.61, HBA 6, HBD 6, PSA 132.68, QED 0.3
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIKey: UBYBLIILTZTSFV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: HVKODJSGQZTNDF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 528.49, ALogP 3.69, HBA 7, HBD 3, PSA 125.25, QED 0.37
Compound (SMILES): O=C(Nc1cc(-c2ccn[nH]2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SVZKFTJMAREGOJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 502.46, ALogP 2.71, HBA 7, HBD 3, PSA 133.7, QED 0.39
Compound (SMILES): CC(=O)Nc1ncc(Cc2csc(CCO)c2C)c(N)n1
InChIKey: ICBBIEGXLGPMJC-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.39, ALogP 1.51, HBA 6, HBD 3, PSA 101.13, QED 0.78
Compound (SMILES): Cc1c(Cc2cnc(N)nc2N)csc1CCO
InChIKey: CJBMRDRJZUVESD-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 264.35, ALogP 1.14, HBA 6, HBD 3, PSA 98.05, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cn(CC2CC2)c1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: WBEZWDQPJDHRFH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.61, ALogP 4.95, HBA 5, HBD 2, PSA 92.13, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2C)cn1
InChIKey: LYCPWHYCBIEJPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.55, ALogP 3.74, HBA 9, HBD 3, PSA 121.31, QED 0.35
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2F)cn1
InChIKey: KOBKLBFNTIJTTR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.52, ALogP 3.57, HBA 9, HBD 3, PSA 121.31, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1ccccn1
InChIKey: GYDNMCFYNSRRTC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.55, ALogP 3.21, HBA 9, HBD 3, PSA 121.31, QED 0.33
Compound (SMILES): Cc1ccn(O)c(=O)c1N(C)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: QVVWOFJAPGVZJV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.87, ALogP 3.66, HBA 6, HBD 1, PSA 88.84, QED 0.64
Compound (SMILES): CN(c1cc(Br)cn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: XFIGJGXIKVKUNO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 485.74, ALogP 4.12, HBA 6, HBD 1, PSA 88.84, QED 0.55
Compound (SMILES): CCc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)CC2)no1
InChIKey: QCVMEUNDJJAUPI-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 571.38, ALogP 5.53, HBA 6, HBD 2, PSA 106.35, QED 0.33
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HAPYOOOJPQOLHH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.85, ALogP 3.36, HBA 6, HBD 1, PSA 88.84, QED 0.66
Compound (SMILES): Cc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)CC2)no1
InChIKey: GOZXFRIWPRGDRY-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 557.36, ALogP 5.27, HBA 6, HBD 2, PSA 106.35, QED 0.37
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: WRTIGOKYFBYBNS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by fluorescence anisotropy binding assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 472.53, ALogP 4.95, HBA 7, HBD 2, PSA 120.34, QED 0.36
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](CCc3ccccc3)CCN2)c1
InChIKey: KBVPZKQXFAMKSU-IIFCFJOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.8, ALogP 6.24, HBA 4, HBD 3, PSA 81.67, QED 0.2
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](C3CCCCC3)CCN2)c1
InChIKey: HPZJATXZBWZOFX-NEVPTIFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 597.79, ALogP 6.19, HBA 4, HBD 3, PSA 81.67, QED 0.27
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)c(F)cc21
InChIKey: MYTCQPRTHRAXMM-YQIFXUADSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.6, ALogP 4.26, HBA 6, HBD 1, PSA 74.31, QED 0.6
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(OCCO)c1cccc(O)c1
InChIKey: CWHLGCRIEMGRGS-WBVHZDCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 293.41, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2c[nH]cn2)C(c2ccccc2)C1
InChIKey: YIHAOXURLVHHRD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.51, ALogP 3.1, HBA 4, HBD 2, PSA 100.41, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RKWHWFONKJEUEF-GQUPQBGVSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.39, ALogP 0.38, HBA 10, HBD 8, PSA 191.6, QED 0.2
Compound (SMILES): COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1O
InChIKey: KZMACGJDUUWFCH-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.3, ALogP 3.22, HBA 6, HBD 4, PSA 110.68, QED 0.55
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
InChIKey: VEVZSMAEJFVWIL-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 287.25, ALogP 2.91, HBA 5, HBD 5, PSA 112.45, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccnc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SRVCWBKCJAOREZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.48, ALogP 3.38, HBA 7, HBD 2, PSA 117.91, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)n(CC2CC2)c1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: TWXJVOAOBYDZSG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 509.61, ALogP 4.95, HBA 5, HBD 2, PSA 92.13, QED 0.39
Compound (SMILES): Cc1c(Cc2cnc(-c3ccccc3)nc2N)csc1CCO
InChIKey: REJYOGBVJYBRLX-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.44, ALogP 3.22, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): O=S(=O)(NC1C2CCC1(O)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: LRKSZTJQEVWHDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.92, ALogP 2.99, HBA 4, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1
InChIKey: UWUFUUGZSOQBCY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 495.97, ALogP 4.08, HBA 9, HBD 3, PSA 121.31, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1
InChIKey: RVSMZHTVMMGSFY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 492.56, ALogP 3.96, HBA 8, HBD 3, PSA 108.42, QED 0.32
Compound (SMILES): O=c1c(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O
InChIKey: HULXBZPKHGNNND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.82, ALogP 3.33, HBA 6, HBD 2, PSA 97.63, QED 0.65
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ZSZOBVLJWIXXND-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 catalytic domain by fluorescent substrate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.36, ALogP 3.25, HBA 4, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): O=c1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cccn1O
InChIKey: RRZNITDSNPAPBH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.82, ALogP 3.21, HBA 5, HBD 2, PSA 88.4, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2ccon2)CC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: XBNOLCXXFDJQOJ-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 543.33, ALogP 4.97, HBA 6, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21
InChIKey: DDPFMTCKLODLQM-GKBBYZSKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.61, ALogP 4.12, HBA 6, HBD 1, PSA 74.31, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: LLKPCYJBVUMKNP-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 544.28, ALogP 5.23, HBA 4, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CO[C@@H]1CN(CC2Cc3ccccc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21
InChIKey: UETBCRHGQLBFHE-JWQCQUIFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 389.54, ALogP 4.33, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C(C)(C)O)nc2cc(C)ccc21
InChIKey: NNGIOOYYOUWXAP-PISWEHOVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 512.49, ALogP 5.01, HBA 5, HBD 1, PSA 50.52, QED 0.52
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](Cc3ccccc3OC)CCN2)c1
InChIKey: UFCKGWDMISCCKX-DOICAPFNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 635.8, ALogP 5.86, HBA 5, HBD 3, PSA 90.9, QED 0.21
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](Cc3cccc(OC)c3)CCN2)c1
InChIKey: ZFNBTDVLFDGNJZ-NUUAREAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 635.8, ALogP 5.86, HBA 5, HBD 3, PSA 90.9, QED 0.21
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](Cc3ccc(OC)cc3)CCN2)c1
InChIKey: GBUKYTVLTOIORB-NUUAREAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 635.8, ALogP 5.86, HBA 5, HBD 3, PSA 90.9, QED 0.21
Compound (SMILES): COc1cccc([C@@]2(OCCO)CCCC[C@@H]2CN(C)C)c1
InChIKey: CUCYIEARHKRHHK-AEFFLSMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.43, ALogP 2.65, HBA 4, HBD 1, PSA 41.93, QED 0.84
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)n1
InChIKey: YPKYYMCYYMGXOT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 441.54, ALogP 3.33, HBA 5, HBD 1, PSA 89.55, QED 0.38
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cn2nccc2C)C(c2ccccc2)C1
InChIKey: OBACOJBHISCPLA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 441.54, ALogP 3.33, HBA 5, HBD 1, PSA 89.55, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: PAVNCDNTAVTPEH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 512.49, ALogP 3.98, HBA 6, HBD 2, PSA 105.02, QED 0.43