lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(N2CCC(CNCC3COc4ccccc4O3)CC2)c1
InChIKey: DUTPDVWPQWRHMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 1, PSA 42.96, QED 0.85
Compound (SMILES): OC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: HWMXPWIBCCSOSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.54, ALogP 3.75, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): CN(CC(C)(C)C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: HGZLPEHBCUIZNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.62, ALogP 3.49, HBA 6, HBD 2, PSA 73.21, QED 0.56
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc2ccccc12
InChIKey: MCPJCWHKKOHUCO-SSEXGKCCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 497.68, ALogP 6.87, HBA 2, HBD 2, PSA 65.2, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1
InChIKey: WYYRQHJMSINZND-UZTOHYMASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 4.93, HBA 3, HBD 3, PSA 86.88, QED 0.32
Compound (SMILES): C[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(I)cc1
InChIKey: QCDDKNCWCRNPEP-OALUTQOASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 580.94, ALogP 5.29, HBA 4, HBD 1, PSA 52.81, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(NCCc2c[nH]cn2)nc1
InChIKey: SHUOJQMXDFQLNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 233.23, ALogP 1.37, HBA 5, HBD 2, PSA 96.74, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(CCOc2ccc(-n3ccnc3)cc2)CC1
InChIKey: GGPFRXPJXXCZQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 344.42, ALogP 2.03, HBA 6, HBD 0, PSA 59.83, QED 0.8
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2[nH]1
InChIKey: CUHBJSYSJYOUJS-NDEPHWFRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 486.66, ALogP 6.2, HBA 2, HBD 3, PSA 80.99, QED 0.2
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GYKPTNGWAOXEJF-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.51, ALogP 7.02, HBA 2, HBD 2, PSA 65.2, QED 0.24
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GYKPTNGWAOXEJF-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.51, ALogP 7.02, HBA 2, HBD 2, PSA 65.2, QED 0.24
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN
InChIKey: DMWBCGUKIPQQNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 370.67, ALogP 4.23, HBA 4, HBD 2, PSA 58.52, QED 0.3
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ncccc2c1
InChIKey: ZDKLZEOKUOGIJA-GDLZYMKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cnc2ccccc2c1
InChIKey: LVIZXRRZYVZZEN-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in cortical cells.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.57, ALogP 4.41, HBA 4, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(-n2ccnc2)cc1
InChIKey: QEYKJWXDJGDHTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 245.33, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): CN(C)CCCCCCOc1ccc(-n2ccnc2)cc1
InChIKey: FIFQJYUSSPRJIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 287.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(CC[C@H](N)C[C@@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-OALUTQOASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: QMTWRDGSYLQRRX-IARZGTGTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(NCCCn1ccnc1)NC1CCCCC1
InChIKey: WIIHBWBHMLCVSF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.41, ALogP 2.07, HBA 3, HBD 2, PSA 41.88, QED 0.63
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CC(O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2[nH]1
InChIKey: CUHBJSYSJYOUJS-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.66, ALogP 6.2, HBA 2, HBD 3, PSA 80.99, QED 0.2
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: GFZIHBNQPGWJPQ-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 273.75, ALogP 1.81, HBA 4, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CCC)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: UVAZRAAUMKLNAN-INJCWPFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro binding affinity against cyclophilin A by rotamase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1246.69
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccccc1
InChIKey: UAEKGLDRKWKCRJ-NSVAZKTRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 611.54, ALogP 3.37, HBA 6, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): COc1cccc(CNc2ccc(CNC(=O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: GJXBUWWIZSSAMP-YETRJBRWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined using plasma clot lysis assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 619.72, ALogP 6.8, HBA 8, HBD 3, PSA 149.26, QED 0.13
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCS(=O)(=O)O)cc1
InChIKey: ATISRFOLHJLTMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.54, ALogP 4.13, HBA 3, HBD 2, PSA 80.39, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CC(=O)O)cc1
InChIKey: UDEAYIGFOWYIGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.46, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCC(=O)O)cc1
InChIKey: UUODWPRHRNIITI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 319.49, ALogP 4.71, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.51, ALogP 5.47, HBA 3, HBD 0, PSA 56.46, QED 0.66
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIKey: VPOTWSUIDKEOHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 270.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.62, ALogP 6.55, HBA 4, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
InChIKey: YVXJTOJAKZGMGP-KLJDGLGGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 603.56, ALogP 3.5, HBA 6, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
InChIKey: JVFUMKPBUZXHML-YCVJPRETSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 640.58, ALogP 3.28, HBA 7, HBD 5, PSA 141.68, QED 0.15
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: BHLFQSQXXBNXJD-GDLZYMKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(O)ccc(N)c3o2)cc1
InChIKey: NHSMVSTXNNRRAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(C)cc1
InChIKey: XCPYSVOYIFJBJJ-MHZLTWQESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 476.67, ALogP 6.42, HBA 2, HBD 3, PSA 77.23, QED 0.25
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(Cl)cc1
InChIKey: MISMTJZRIUCAFB-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.08, ALogP 6.76, HBA 2, HBD 3, PSA 77.23, QED 0.23
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CCCO)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: LMYSMWRGUZMLGF-MZZDGGEQSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro binding affinity against cyclophilin A by rotamase assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1232.66
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CCC(C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIKey: UXNUWZCKACDTJY-GTCCEBARSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined using plasma clot lysis assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.56, ALogP 4.31, HBA 6, HBD 2, PSA 122.01, QED 0.44
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccnc1
InChIKey: YQOZVLSLFCEIRY-RUZDIDTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.61, ALogP 5.11, HBA 3, HBD 2, PSA 78.09, QED 0.36
Compound (SMILES): COc1cc(N)c2oc(-c3cccc(N)c3)cc(=O)c2c1
InChIKey: GIVJZBUZAPENGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 2, PSA 91.48, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2cn1
InChIKey: SZMCKSZRKMVYSQ-GDLZYMKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1nccc2ccccc12
InChIKey: SITDLNGSIWBQBF-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(O)cc(N)c3o2)cc1
InChIKey: VROVIJYBQVQIJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.59
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(N)cc(N)c3o2)cc1
InChIKey: YDVZFTJSRVKMLJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.29, ALogP 2.21, HBA 5, HBD 3, PSA 108.27, QED 0.59
Compound (SMILES): COc1cc(N)c2oc(-c3ccc(N)cc3)cc(=O)c2c1
InChIKey: FDYIWBBSRIXXNU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 2, PSA 91.48, QED 0.7
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIKey: ZYIMYAJZHPOFQU-IVMMDQJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.39, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCc2ccccc21)NO
InChIKey: LGRKPVBTQGGKSY-CRAIPNDOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 354.41, ALogP 2.25, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): c1cnc(NCCNCC2COc3ccccc3O2)nc1
InChIKey: OHNWVGRHHDSMOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 286.34, ALogP 1.32, HBA 6, HBD 2, PSA 68.3, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(C#N)cc1
InChIKey: IHPVIBYQMOQUGA-YCVJPRETSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 636.55, ALogP 3.24, HBA 7, HBD 4, PSA 153.44, QED 0.21
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: GNYSGPZMUULBMF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested to inhibit Corticotropin releasing factor receptor 1-stimulated c-AMP production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.36, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Cc1c(O)c(=O)ccn1-c1ccccc1
InChIKey: BNXSABDYGOUQQI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 201.22, ALogP 1.85, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Nc1ccc(-c2cc(=O)c3ccc(O)c(N)c3o2)cc1
InChIKey: HNEBZFFMSDQDBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZYIMYAJZHPOFQU-XPKDYRNWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 320.39, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(Br)c1
InChIKey: JZIBYQSTSSPYNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 990.83 nM (pChEMBL 6)
Descriptors: MW 306.16, ALogP 3.3, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1
InChIKey: LUCORKWTQSQFFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 289.73 nM (pChEMBL 6.539999961853027)
Descriptors: MW 227.27, ALogP 2.54, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
InChIKey: UVKYOKLNBSINDL-XEVVZDEMSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 655.59, ALogP 3.42, HBA 7, HBD 4, PSA 138.88, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: AJZIHCQRSOZQBX-XRPWQCROSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 709.68, ALogP 3.94, HBA 6, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: RBQJPMJMFXCDHW-GDLZYMKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 534.62, ALogP 4.65, HBA 5, HBD 2, PSA 104.39, QED 0.25
Compound (SMILES): Clc1ccc(N2CCNCC2)cc1
InChIKey: UNEIHNMKASENIG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Clc1cccc(N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: LJDXYTBGUJEQSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): c1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1
InChIKey: DXFCGSGBNDZTRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.45, ALogP 3.33, HBA 4, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(N)c(O)c(N)c3o2)cc1
InChIKey: RYLYCHMZQAPFGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.29, ALogP 1.91, HBA 6, HBD 4, PSA 128.5, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(C2CC2)[nH]n1
InChIKey: MYIYDTISJDJCKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 47.97 nM (pChEMBL 7.320000171661377)
Descriptors: MW 241.29, ALogP 2.47, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cccnc1
InChIKey: NCNZGRCYGXHREC-QLWPUQSHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for the inhibition of [125I]-Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical; Not determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.65, ALogP 5.51, HBA 3, HBD 2, PSA 78.09, QED 0.24
Compound (SMILES): COc1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: VUKNURXXGDIFMO-ZTNFWEORSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 1163 nM (pChEMBL 5.929999828338623)
Descriptors: MW 384.43, ALogP 1.52, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCOCC3)CCCCNC(=O)OCCC[C@@H]2C(=O)NO)cc1
InChIKey: KNGLZBYFVBOFMQ-IARZGTGTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 715.83, ALogP 1.19, HBA 10, HBD 5, PSA 209.54, QED 0.19
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: USDVPRSOSNTZAZ-IARZGTGTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 706.62, ALogP 3.09, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CCCCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: GFRGGNGHBUJYSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.53, ALogP 7.36, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccccc1-3
InChIKey: XINDXFULSUFSOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 291.39, ALogP 5.41, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-ZQDZILKHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-WIGRTHMWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): COc1cccc2c1OCC(CNCC1CCN(c3ncccn3)CC1)O2
InChIKey: ZWBHAGQLIGOXOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.45, ALogP 2.13, HBA 7, HBD 1, PSA 68.74, QED 0.84
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccc(O)cc1
InChIKey: CHAFUQVXOKHDCA-APWZRJJASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 429.47, ALogP 0.93, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: ZSGAOIDLHPQPEQ-SUFMYBPMSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 695.66, ALogP 3.55, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: BTVFEHHDPWMSER-OBAATPRFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 659.5, ALogP 2.45, HBA 6, HBD 5, PSA 159.85, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc(Cl)c(Cl)c1)C(N)=O
InChIKey: KICXDAGYBNTTQH-GRYKHCQJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 674.42, ALogP 3.34, HBA 6, HBD 5, PSA 159.85, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
InChIKey: JSYKJQOVAIGFCW-XEVVZDEMSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 639.59, ALogP 3.8, HBA 6, HBD 4, PSA 129.65, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: XGZBIERDMXKMPF-PKQHSRECSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 626.76, ALogP 0.81, HBA 8, HBD 6, PSA 201.84, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: HAHQMOHZXMDXSL-PPMAGOSRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 610.76, ALogP 1.23, HBA 7, HBD 6, PSA 192.61, QED 0.16
Compound (SMILES): Cc1ccccc1CN(C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: AOXWFPMGOREYLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.64, ALogP 3.95, HBA 6, HBD 2, PSA 73.21, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2cc(O)ccc2c1
InChIKey: OCJWTEOWJCRLKQ-SSEXGKCCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.68, ALogP 6.58, HBA 3, HBD 3, PSA 85.43, QED 0.18
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1Br)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ONKQNWHNBOMBCR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of Matrix metalloprotease-14
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 777.68, ALogP 6.62, HBA 6, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of Matrix metalloprotease-14
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccc(F)cc12)NC(=O)c1cnc2ccccc2c1
InChIKey: HLGLLUXNZKBHDU-LJAQVGFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 516.66, ALogP 6.41, HBA 3, HBD 2, PSA 78.09, QED 0.2
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3cccc(F)c3O2)CC1
InChIKey: MVTOIWYCUADBKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.47, ALogP 3.48, HBA 5, HBD 1, PSA 42.96, QED 0.82
Compound (SMILES): COc1ccccc1NCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: TYCFPCOJYDWOEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.48, ALogP 3.66, HBA 5, HBD 1, PSA 42.96, QED 0.84
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: XOKMDOXIMWIBTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 164.82 nM (pChEMBL 6.78000020980835)
Descriptors: MW 271.28, ALogP 2.24, HBA 3, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: GNKBIOXXCOOUOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 704.69 nM (pChEMBL 6.150000095367432)
Descriptors: MW 257.29, ALogP 2.55, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(CNCC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: QHSQQOSVPLHIRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.64, ALogP 3.26, HBA 7, HBD 4, PSA 111.1, QED 0.27
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Cl)cc1
InChIKey: CXQJGJMKSNFPQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 84.92 nM (pChEMBL 7.070000171661377)
Descriptors: MW 261.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Br)cc1
InChIKey: NUDSGDYZHKNNPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 33.96 nM (pChEMBL 7.46999979019165)
Descriptors: MW 306.16, ALogP 3.3, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Nc1cccc(-c2cc(=O)c3c(N)c(O)c(N)cc3o2)c1
InChIKey: HEQIBPLIDSTDLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 283.29, ALogP 1.91, HBA 6, HBD 4, PSA 128.5, QED 0.4
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
InChIKey: WDZSPNFWRVITEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity against Serotonin transporter (SERT) from LLC-PK1 cell membranes.
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 399.3, ALogP 4, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1cccc(C)c1
InChIKey: MJFWJRHZFCTBNY-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.67, ALogP 6.42, HBA 2, HBD 3, PSA 77.23, QED 0.25
Compound (SMILES): Clc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NAFPAUNPTMADIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(Br)cc3)[C@@H](C)C2)CC1
InChIKey: RKSSDOVJRLDBOC-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against C-C chemokine receptor type 5
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.51, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): NC(=O)c1ccc(C(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: HGEJNHUGVPFHIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 68.08 nM (pChEMBL 7.170000076293945)
Descriptors: MW 270.29, ALogP 1.64, HBA 3, HBD 3, PSA 100.87, QED 0.79
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: XRJLOZVVSVUPJT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of Corticotropin releasing factor receptor 1-stimulated cAMP production
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 387.35, ALogP 7.14, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): OC1(CNCc2ccccn2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: PUWRXPQTSPCWGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-HT from recombinant human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.57, ALogP 2.69, HBA 7, HBD 3, PSA 94.89, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1
InChIKey: BNTFCCSMRNSBKQ-VSGBNLITSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 4.48, HBA 5, HBD 3, PSA 113.18, QED 0.25
Compound (SMILES): COc1ccccc1SCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QXHNYZQKWOKULQ-FVHDNLHISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): Cc1cccc(O)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
InChIKey: KFQDPQKXTSWQOC-SFTDATJTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.51, ALogP 5.07, HBA 4, HBD 1, PSA 47.02, QED 0.53
Compound (SMILES): COc1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1
InChIKey: CAUVIHGEFYOEKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 1, PSA 42.96, QED 0.85
Compound (SMILES): CCCCC1NC(=O)C2(CCCC2)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ILERVMNMFVURPH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumulation of inositol monophosphate measured after 90 mins by HTRF assay
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.53, ALogP 4.81, HBA 3, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OFYWYKMCRWMPPQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 3.99, HBA 6, HBD 2, PSA 109.58, QED 0.45
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1OC(F)(F)F)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: NRVATKFKFLOMDK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of Matrix metalloprotease-14
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 782.78, ALogP 6.75, HBA 7, HBD 5, PSA 172.84, QED 0.05