lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3cc(N)ccc23)c1C
InChIKey: ZUSFHCBGYVFRLE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)CC2)c2ccccc21
InChIKey: ZLPGKEGAFJLKOK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 640.68, ALogP 6.65, HBA 4, HBD 0, PSA 60.93, QED 0.28
Compound (SMILES): O=C1CCC(CCCN2CCC3(CC2)CN(c2ccccc2)NC3=O)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: VIGYJJFBPARTJM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 605.61, ALogP 6.47, HBA 4, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-ACJLOTCBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CCc4ccc(C(=O)c5cccnc5)n4C)c3Cl)c2n1
InChIKey: ISGLOSKGWQQXDX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 587.51, ALogP 6.99, HBA 6, HBD 0, PSA 77.32, QED 0.17
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: SIKXVXOGIUHXJZ-RTBURBONSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.52, ALogP 3.9, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: KGDYDDZERXXGQS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.48, ALogP 2.26, HBA 7, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3cnncc3c2)c1
InChIKey: WCAMMGAFUZDRAX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.32, ALogP 3.58, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2cnccc2c1Cl
InChIKey: SMBOECFHNGQQRM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 220.66, ALogP 2.85, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
InChIKey: AQWJVXRFKWWWJT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 359.45, ALogP 3.57, HBA 5, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): CCc1c(C)noc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: DITDDKVOFHIMMO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.45, ALogP 3.57, HBA 5, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2cnccc2c1Br
InChIKey: LVBWCXCHQCIIOZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.11, ALogP 2.96, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: JNGFQYIOJABPLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.27, ALogP 5.49, HBA 5, HBD 2, PSA 62.97, QED 0.48
Compound (SMILES): CCn1c(Nc2c(Cl)cccc2Cl)nc2ccc3c(C)c(C)nc(O)c3c21
InChIKey: APZQGZANMZQMAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 401.3, ALogP 5.98, HBA 5, HBD 2, PSA 62.97, QED 0.44
Compound (SMILES): Cc1nc(O)c2c(ccc3c2nc(Nc2c(Cl)cccc2Cl)n3C)c1C
InChIKey: CVOLWTFBGWEVNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 387.27, ALogP 5.49, HBA 5, HBD 2, PSA 62.97, QED 0.48
Compound (SMILES): Nc1nc(N)nc(Nc2ccc(CCO[N+](=O)[O-])cc2)n1
InChIKey: NXTQMUYZSVXXPK-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Compound was tested for inhibition of Adenosine transporter P2 type by using [2-3H]adenosine as radioligand in Trypanosoma equiperdum
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.27, ALogP 0.53, HBA 9, HBD 3, PSA 155.11, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)noc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: IENNCXYZSDIKGA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 403.46, ALogP 3.18, HBA 7, HBD 1, PSA 101.74, QED 0.63
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: NCJWLSWXMPGOIS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 577.6, ALogP 7.57, HBA 3, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)NC3CCCCC3)c(C(=O)O)c1O)CC2
InChIKey: MTRSIAALBCRLID-PONZDJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 629.62, ALogP 4.03, HBA 10, HBD 7, PSA 215.08, QED 0.12
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)N3CCCCC3)c(C(=O)O)c1O)CC2
InChIKey: QQJGADIIGQBGEG-RVDKCFQWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 631.66, ALogP 4.17, HBA 10, HBD 6, PSA 189.55, QED 0.08
Compound (SMILES): Cc1noc(N(C)S(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: WNQLXHWVURHQPE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 281.34, ALogP 1.7, HBA 5, HBD 1, PSA 89.43, QED 0.86
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(O)cc2)c1C
InChIKey: WXHUJRKRFANUNH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.29, ALogP 1.8, HBA 5, HBD 2, PSA 92.43, QED 0.89
Compound (SMILES): CCCCN(CCCC)c1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: HTBQRHCUFQDSRI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.59, ALogP 5.65, HBA 5, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(C(=O)O)cccc23)c1C
InChIKey: XZVLKLYTZGMQQJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.36, ALogP 2.94, HBA 5, HBD 2, PSA 109.5, QED 0.75
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CCCC1CCC(N2CCC(N3C(=O)N(CC)[C@@H]4CCCC[C@H]43)CC2)CC1
InChIKey: STTXXGCFIIYRPE-SLMMIHQXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 375.6, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): CCN1C(=O)N(C2CCN(C(C)CCC(C)C)CC2)[C@@H]2CCCC[C@H]21
InChIKey: LTDPRNHZNVZARD-IPNZSQQUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.56, ALogP 4.34, HBA 2, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Cc1onc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
InChIKey: NSGBGAYOKDUSNR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(NC(=O)CC(c4ccccc4)c4ccccc4)cccc23)c1C
InChIKey: NRFGGDYWRISCMW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 525.63, ALogP 6.41, HBA 5, HBD 2, PSA 101.3, QED 0.24
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3
InChIKey: PYONGVUMQJAWOL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against Rat 5-hydroxytryptamine 7 receptor using [3H]5-HT
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 247.34, ALogP 3.34, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CCNc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: JTFNUFGDWSUVCP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 345.42, ALogP 3.68, HBA 5, HBD 2, PSA 84.23, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: PQAAYVKNXWIKER-PKNMDTBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 769.85, ALogP -1.06, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UKJKIXVZFXQKKD-VCMDLEIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 206.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 937.13, ALogP 0.33, HBA 12, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: LGQQOQFZJSLRCK-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 547.56, ALogP 5.58, HBA 4, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: RWRMOIQSIDNSRB-VQHVLOKHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibition of cholesterol biosynthesis in human HepG2 cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.67, ALogP 4.69, HBA 5, HBD 0, PSA 73.64, QED 0.42
Compound (SMILES): CCCCOP(=O)(CCCOc1ccccc1)OCCCC
InChIKey: UJQYKSMQBZCDMB-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 328.39, ALogP 5.28, HBA 4, HBD 0, PSA 44.76, QED 0.36
Compound (SMILES): CCCCOP(=O)(CCCSc1cccs1)OCCCC
InChIKey: KWYKZJHMNSLVTK-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 6.06, HBA 5, HBD 0, PSA 35.53, QED 0.25
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(O)cc1
InChIKey: JBACAGZMXLDQCR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 256.31, ALogP 1.65, HBA 5, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3ccccc23)c1C
InChIKey: ZEOXLCVRBAOHIV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human ETA receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 302.36, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): CC(C)Oc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: WFSCZQNQFUCKDD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.54, ALogP 3.95, HBA 7, HBD 0, PSA 59.31, QED 0.43
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: KKTOSBVFNPKTOM-SZJCMSKHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro motilin receptor binding, expressed as negative logarithm of IC50
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 727.93, ALogP 3.75, HBA 13, HBD 2, PSA 151.68, QED 0.35
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-NLGTXLAHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro motilin receptor binding, expressed as negative logarithm of IC50
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): Fc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F
InChIKey: HQAXHHVZNNOKSS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484.55, ALogP 4.67, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3nnccc3c2)c1
InChIKey: IHMPFUNGDAFLLK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 278.32, ALogP 3.58, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2ccncc2c1
InChIKey: BTZNFRFVCOSLGL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.3, ALogP 3.88, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3O
InChIKey: HIYLSOSERAQOHL-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 263.34, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3=O
InChIKey: ZVOANBRCVCBCDV-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 261.32, ALogP 2.98, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): O=C1CCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: ADXFJIYJEFFOSY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 591.58, ALogP 6.81, HBA 4, HBD 1, PSA 61.34, QED 0.24
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCCCCCC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: XXCKMSSYGIADQR-NHCUHLMSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.57, ALogP 4.63, HBA 2, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC(C)CCC(C)N1CCC(N2C(=O)N[C@@H]3CCCC[C@H]32)CC1
InChIKey: VDSJMBDSZDXNIO-HSFDIDPMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.51, ALogP 3.61, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIKey: UBTRYWQKIWBIDS-OTGCGEFBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.55, ALogP 4, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(Cc2ccccc2)CC1
InChIKey: LOTBQJOSUYUTOG-QZTJIDSGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 313.44, ALogP 2.99, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: COOBTSQINOJVKH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.47, ALogP 3.76, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCCC3
InChIKey: RHLOPYZKJSKOCJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 268.24, ALogP 3.32, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCC1CCN(C)c2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: FHGKNGNEOJWOJZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 3.89, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): CCC1CCNc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: ZBVAJSJJPSPABA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 3.87, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCOP(=O)(CCCSc1ccncc1)OCCCC
InChIKey: ZPZNMHFTMKWGTB-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 345.45, ALogP 5.39, HBA 5, HBD 0, PSA 48.42, QED 0.27
Compound (SMILES): CCCN1CC=C(c2c[nH]c3ccc(NC(C)=O)cc23)CC1
InChIKey: BLTKKSMSVALGNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 36.98 nM (pChEMBL 7.429999828338623)
Descriptors: MW 297.4, ALogP 3.63, HBA 2, HBD 2, PSA 48.13, QED 0.91
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CN)cc2)c1C
InChIKey: KYXIMAVSGGCUAG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.36, ALogP 0.99, HBA 6, HBD 3, PSA 127.32, QED 0.75
Compound (SMILES): COc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: GXENRQLSQOSEPS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.48, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(O)cccc23)c1C
InChIKey: YOPBFWQDJCIHDV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.35, ALogP 2.95, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): Cn1c2ccnc(N3CCOCC3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: QBYAEFPHWWOQHK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 493.56, ALogP 3, HBA 8, HBD 0, PSA 62.55, QED 0.42
Compound (SMILES): Cn1c2ccnc(NCc3ccccn3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: OCIIEYOWWOUETK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 514.58, ALogP 4.17, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIKey: RUYBDUKVNBPRGC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.29, ALogP 2, HBA 6, HBD 1, PSA 115.34, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1C
InChIKey: PFKPCLJGCDINDK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 328.39, ALogP 3.76, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): CCCNc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: ARYCFFYGDKYENL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 309.39, ALogP 2.91, HBA 5, HBD 2, PSA 84.23, QED 0.86
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc2c(c1)C[C@H](O)[C@H](O)C2
InChIKey: VVBMERYDWHEPNU-CZVYVAOFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 309.41, ALogP 0.63, HBA 5, HBD 4, PSA 81.95, QED 0.64
Compound (SMILES): N=C(N)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: VYBXXCVSGLRMGC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 213.28, ALogP 2.33, HBA 1, HBD 3, PSA 65.66, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(C(=O)c2ccc(CC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)n2C)cc1
InChIKey: WRQDBARNTBIKHY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 629.54, ALogP 7.16, HBA 6, HBD 1, PSA 93.53, QED 0.17
Compound (SMILES): CC(=O)Nc1cccc(C(=O)c2ccc(CC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)n2C)c1
InChIKey: KPXQZCKFZVIIGI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 629.54, ALogP 7.16, HBA 6, HBD 1, PSA 93.53, QED 0.17
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)c1ccc(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)n1C
InChIKey: GKCDYUGVSIVXMO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 629.54, ALogP 7.16, HBA 6, HBD 1, PSA 93.53, QED 0.17
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(N)cc5)n4C)c3Cl)c2n1
InChIKey: IKBZKTIWBYTIOT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 587.51, ALogP 6.79, HBA 6, HBD 1, PSA 90.45, QED 0.16
Compound (SMILES): NC(CS)Cc1ccc(CC(=O)O)cc1
InChIKey: XSOGTTGMZDJQBP-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 225.31, ALogP 1.11, HBA 3, HBD 3, PSA 63.32, QED 0.66
Compound (SMILES): O=C1CCCC(c2ccccc2)N1
InChIKey: DVPYHFDURADIIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 175.23, ALogP 2.03, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(O)CCSCC(=O)COc1ccc2ccccc2c1
InChIKey: FNRZQORTJHPGMM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.37, ALogP 3, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CCCCCCCC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WQARHIDTTAFNCG-YSTUSHMSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 506.67, ALogP 3.41, HBA 6, HBD 3, PSA 121.65, QED 0.17
Compound (SMILES): NC(=O)C[C@@H]1CCC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: KYKOACYJRWRBAC-SCWSEQNSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 >= 157 nM (pChEMBL 6.803999900817871)
Descriptors: MW 459.43, ALogP 6.07, HBA 2, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): Oc1c(CN2CCCC2)cc(Nc2ncnc3ccccc23)cc1CN1CCCC1
InChIKey: ADFVBEOHHMMWBZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 74730 nM (pChEMBL 4.130000114440918)
Descriptors: MW 403.53, ALogP 4.27, HBA 6, HBD 2, PSA 64.52, QED 0.6
Compound (SMILES): C=C(C)c1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: ZRRPWYSCRYJBJK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 342.42, ALogP 4.28, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CCCCCCCCCCOc1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1
InChIKey: DJMZSHWSQUVHRC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.57, ALogP 6.75, HBA 4, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
InChIKey: HODXQWKMVCFGBY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.58, ALogP 5.36, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): O=C(O)CCSCC(=O)COc1ccc(Oc2ccccc2)cc1
InChIKey: OKMGNIIRJUYFIP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.4, ALogP 3.63, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: UTVKWFNGXGAJBU-NFBCFJMWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.58, ALogP 2.42, HBA 6, HBD 3, PSA 121.65, QED 0.32
Compound (SMILES): c1ccc(-c2cnc(Nc3ccc4cnccc4c3)o2)cc1
InChIKey: WJLFJTMIIKHLCP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.32, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3cncnc3c2)c1
InChIKey: DIZHRRYLHXEPIL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 278.32, ALogP 3.58, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): C[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-BDJLRTHQSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against Rat 5-hydroxytryptamine 7 receptor using [3H]5-HT
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc(CNCc2cc3c(C)c(C)nc(O)c3c3c2nc(Nc2c(Cl)cccc2Cl)n3C)cc1
InChIKey: CABKXSSPRMCOHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 536.46, ALogP 6.79, HBA 7, HBD 3, PSA 84.23, QED 0.21
Compound (SMILES): COC(=O)c1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: MPBRBRJAEJRNMC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.39, ALogP 3.03, HBA 6, HBD 1, PSA 98.5, QED 0.72
Compound (SMILES): N[C@@H](CS)CNc1ccc(Oc2ccccc2)cc1
InChIKey: MWMQXYJKBYKXDF-GFCCVEGCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Geranylgeranyl transferase type I, an enzyme that recognizes CaaX sequences containing leucine as the terminal residue.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.39, ALogP 3.15, HBA 4, HBD 3, PSA 47.28, QED 0.71
Compound (SMILES): Cc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FHHKQICOQJWLCF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 407.47, ALogP 4.06, HBA 4, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2I)cc1
InChIKey: DXAJHYNCKDFWAU-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: compound was tested for inhibitory activity against Matriptase
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.35, ALogP 3.88, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3cc4c(/N=N/c5ccc(C(=N)N)cc5)c(O)ccc4cc23)cc1
InChIKey: LTQYISCJDPIVNR-LBYUQGKWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: compound was tested for inhibitory activity against Matriptase
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 502.54, ALogP 6.8, HBA 8, HBD 6, PSA 189.64, QED 0.06
Compound (SMILES): CC(=O)Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: DVFIGGSXSAHPRZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.49, ALogP 3.71, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): Cc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O
InChIKey: ZOZRLTAJWLEGLG-HLTSFMKQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase-mediated viral DNA synthesis in human HOS cells assessed as luciferase activity treated 3 hrs before infection measured after 48 hrs by luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 240.26, ALogP -0.85, HBA 5, HBD 3, PSA 95.32, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FXAWYNXKIRKVPJ-RGBJRUIASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.59, ALogP 2.09, HBA 6, HBD 3, PSA 121.65, QED 0.31
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(Cl)cccc23)c1C
InChIKey: SXQGBQRIAOLHLJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 336.8, ALogP 3.9, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): O=C(C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1)NCc1cccnc1
InChIKey: QQBRRNTWHAAEFM-BUALBWRZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 550.54, ALogP 7.29, HBA 3, HBD 1, PSA 51.22, QED 0.3
Compound (SMILES): CCNC(=O)Cc1c(C)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: JFCYLQAVLQRDDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 458.35, ALogP 4.86, HBA 6, HBD 3, PSA 92.07, QED 0.4
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(Oc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: JARPXSXRDFAPLC-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: compound was tested for inhibitory activity against Matriptase
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.39, ALogP 3.84, HBA 4, HBD 4, PSA 118.2, QED 0.4
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: WXCATCHPXHGZTJ-IZTVGRIKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin(FIIa).
Measurement: IC50 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 616.77, ALogP 2.44, HBA 6, HBD 5, PSA 188.66, QED 0.08
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: NZTYUHZJGSVXFH-NPGWBMRXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 560.68, ALogP 4.09, HBA 6, HBD 3, PSA 121.65, QED 0.22
Compound (SMILES): CCCC(=O)NNc1ccccc1
InChIKey: LABMCLJKOMAZCZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 178.24, ALogP 1.93, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): C[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-MEDUHNTESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against Rat 5-hydroxytryptamine 7 receptor using [3H]5-HT
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(CCN)cc(OC)c1OC
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested for its ability to activate phospholipase c by quantification of IP3 at cloned rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): NNC(=O)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: XDTUQVKBDMTVMK-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.38, ALogP 4.49, HBA 2, HBD 2, PSA 58.36, QED 0.4
Compound (SMILES): Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCC(=O)N1CCOCC1
InChIKey: ISNFTACXVBSUFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.41, ALogP 4.98, HBA 7, HBD 2, PSA 92.51, QED 0.39
Compound (SMILES): Cc1c(/C=C/CN(C)C)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: PTCNTOQUSLUMLU-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.38, ALogP 5.76, HBA 6, HBD 2, PSA 66.21, QED 0.4
Compound (SMILES): N=C(N)c1ccc(CCc2ccc(C(=N)N)cc2)cc1
InChIKey: JOWNWLCPLPEGAR-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: compound was tested for inhibitory activity against Matriptase
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.35, ALogP 2.04, HBA 2, HBD 4, PSA 99.74, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc12
InChIKey: SYZDITDRCXPOLE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCO
InChIKey: DCVKALMAVBGUEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.3, ALogP 4.72, HBA 6, HBD 3, PSA 83.2, QED 0.45
Compound (SMILES): Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCCN1CCOCC1
InChIKey: NQTQEWNBVNKQNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.43, ALogP 5.45, HBA 7, HBD 2, PSA 75.44, QED 0.37
Compound (SMILES): CC(=O)NNc1ccccc1
InChIKey: UICBCXONCUFSOI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 150.18, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3O
InChIKey: HIYLSOSERAQOHL-KDOFPFPSSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 263.34, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(=O)NC(C(=O)Nc1ccc(Nc2nc(N)nc(N)n2)cc1)C(C)(C)SN=O
InChIKey: XMYSKCMRFOLEBW-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Compound was tested for inhibition of Adenosine transporter P2 type by using [2-3H]adenosine as radioligand in Trypanosoma equiperdum
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.47, ALogP 1.42, HBA 11, HBD 5, PSA 190.37, QED 0.31
Compound (SMILES): Cc1c(/C=C/CN(C)Cc2ccccc2)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: KVIAFXPENGVEIA-MDWZMJQESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.48, ALogP 7.33, HBA 6, HBD 2, PSA 66.21, QED 0.23