lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: OZVIVMCNSAPOTE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.98, ALogP 4.63, HBA 6, HBD 2, PSA 96.55, QED 0.41
Compound (SMILES): O=C(COc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: SONYDGYZKVDEEN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.95, ALogP 4.33, HBA 6, HBD 2, PSA 96.55, QED 0.43
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCc4ccccc4)C3[C@H](O)C12
InChIKey: RQFVKESTPDNSQF-RPGGHDGHSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 566.63, ALogP 1.41, HBA 10, HBD 6, PSA 181.62, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: GWXLIBPXKRSJLI-WFQIXPPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 766.85, ALogP -1.23, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cccc(C)c2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: HBPVCDNBWOISQW-USHMODERSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 542.68, ALogP 5.97, HBA 6, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)O)cc1
InChIKey: XDEYLPDDRSQZQP-DEDYPNTBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 438.53, ALogP 3.91, HBA 5, HBD 2, PSA 104.53, QED 0.43
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: OOMNEZVAQYGZNO-OYKKKHCWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 535.67, ALogP 5.04, HBA 8, HBD 0, PSA 97.63, QED 0.19
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1
InChIKey: JUAPMRSLDANLAS-HOTGVXAUSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis CYP121 expressed in Escherichia coli HMS174 (DE3) by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.35, ALogP 1.46, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): NC(=O)c1ccc(F)cc1
InChIKey: VNDHYTGVCGVETQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 139.13, ALogP 0.92, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: NVNWLRVYOZFSBO-DIBXZPPDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 528.65, ALogP 5.67, HBA 6, HBD 0, PSA 84.74, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: NZEZGPIUOWZVOY-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 421.38, ALogP 3.3, HBA 5, HBD 3, PSA 111.45, QED 0.66
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5nc6[nH]c7ccccc7c6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: RAJROTVPMYRCLU-CAMHZMPSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 6.04, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@H]2C2CCCCC2)N1CCC1CC2CCC1C2
InChIKey: SGIBUXSDRUUCRC-IRNRYTPNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.61, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@H]2C2CCCCC2)N1CCCC1CCCCC1
InChIKey: HTFJOMKEAGRTSJ-PKTZIBPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 373.63, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.57
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cc(C[n+]3ccc(N(C)c4ccc(Cl)cc4)cc3)cc(C[n+]3ccc(N(C)c4ccc(Cl)cc4)cc3)c2)cc1.[Br-].[Br-].[Br-]
InChIKey: GRSLGBJWOHHYBS-UHFFFAOYSA-K
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory activity against human choline kinase was determined
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 773.23, ALogP 9.96, HBA 3, HBD 0, PSA 21.36, QED 0.12
Compound (SMILES): NNC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LYGGDXLOJMNFBV-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 181.15, ALogP 0.2, HBA 4, HBD 2, PSA 98.26, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: BHBNBJBFBDFBDK-XISKMWBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 603.71, ALogP 2.3, HBA 9, HBD 4, PSA 169.36, QED 0.27
Compound (SMILES): O=C(NCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)c1ccc(N2CCOCC2=O)cc1
InChIKey: QDWMPAHTIONYFH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.95, ALogP 4.24, HBA 5, HBD 2, PSA 87.32, QED 0.46
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2nn[nH]n2)cc1
InChIKey: SUPLNYPFGSYKOO-CPNJWEJPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 448.53, ALogP 3.15, HBA 7, HBD 2, PSA 121.69, QED 0.36
Compound (SMILES): NNC(=O)Cc1nnc(N)s1
InChIKey: ZDZQTKWNZZRHRX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 173.2, ALogP -1.35, HBA 6, HBD 3, PSA 106.92, QED 0.29
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC(C)C
InChIKey: RTSKTPQYRVOCCD-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol (MOG) induced beta-hematin formation
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 474.14, ALogP 5.31, HBA 5, HBD 1, PSA 34.64, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3cc(N)ncc23)c1
InChIKey: HKWZDQXHGWQFAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.32, ALogP 2.31, HBA 6, HBD 3, PSA 105.82, QED 0.68
Compound (SMILES): C[C@@](O)(CSc1cccc(N=C=S)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: TWMKHPVCLNCRKT-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.47, ALogP 4.79, HBA 6, HBD 2, PSA 85.48, QED 0.39
Compound (SMILES): CC(C)Nc1cccnc1N(C1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CDJLYAGDTVMTRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.66, ALogP 4.03, HBA 6, HBD 3, PSA 110.43, QED 0.42
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)N(CCCC)C(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1
InChIKey: GZLUZVHIHGZGIG-LFVJCYFKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 520.66, ALogP 5.64, HBA 6, HBD 1, PSA 95.74, QED 0.25
Compound (SMILES): CC(C)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O)NC(=O)OC(C)(C)C
InChIKey: BRMJQTLRJXVQCZ-JSLIYCFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 816.01, ALogP 2.68, HBA 12, HBD 5, PSA 210.93, QED 0.15
Compound (SMILES): O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC2CN3CCC2CC3)CO1
InChIKey: KUQRLGWOANPHCW-PWCIQWMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 725.93, ALogP 1.55, HBA 11, HBD 4, PSA 158.77, QED 0.26
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2nn[nH]n2)cc1
InChIKey: SUPLNYPFGSYKOO-UYRXBGFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.53, ALogP 3.15, HBA 7, HBD 2, PSA 121.69, QED 0.36
Compound (SMILES): O=C(Cc1ccc(N2CCOCC2=O)cc1)Nc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1
InChIKey: ZGDKIPGELVKHRS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.95, ALogP 4.49, HBA 5, HBD 2, PSA 87.32, QED 0.45
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)NCC1CCN(c2ccncc2)CC1
InChIKey: HHCJCDRJLOXERL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 510.46, ALogP 5.02, HBA 5, HBD 2, PSA 73.91, QED 0.38
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: IITNFWMVJHMXOV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 686.21, ALogP 6.45, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: RHSHLPBWADWWMO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 764.67, ALogP 7.07, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: HUYZFSOAXSLWIU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 778.7, ALogP 7.46, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1Cl
InChIKey: ZKJPLGJFGCDALG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 747.11, ALogP 7.07, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CC(C)(C)CC(=O)NCCOC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: KKVGOVAVZNEJIG-LBLUXMPTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 801.98, ALogP 2.15, HBA 12, HBD 5, PSA 210.93, QED 0.11
Compound (SMILES): C[C@]12Cc3cn4c(nc3CC1CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O)nc1ccccc14
InChIKey: JPCDJRWYILWBRO-GGRYZSAFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.61, ALogP 5.59, HBA 4, HBD 1, PSA 50.42, QED 0.51
Compound (SMILES): C[C@@]12CCCC1C1CCC3Cc4nc5nc6ccccc6n5cc4C[C@]3(C)C1CC2
InChIKey: QJOJYXKLDKBSNJ-WXNPHCCOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.58, ALogP 6.23, HBA 3, HBD 0, PSA 30.19, QED 0.45
Compound (SMILES): Nc1cc2ncnc(Nc3cccnc3)c2cn1
InChIKey: ADGNXZYXXDBKGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 1.75, HBA 6, HBD 2, PSA 89.61, QED 0.71
Compound (SMILES): Cc1cccc(Nc2ncnc3cc(N)ncc23)c1
InChIKey: JLJVRIZTCVMURV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 251.29, ALogP 2.66, HBA 5, HBD 2, PSA 76.72, QED 0.73
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(O)c3)c2cn1
InChIKey: UNRPCVUDZXTDLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 253.26, ALogP 2.06, HBA 6, HBD 3, PSA 96.95, QED 0.65
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)CCCC1
InChIKey: IDLWKPJGMGTZRW-PMACEKPBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.58, ALogP 3.34, HBA 4, HBD 4, PSA 95.5, QED 0.47
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(N)n2)n1Cc1ccc(C(=O)O)cc1
InChIKey: XLDPYCCVJVFDNB-XKZIYDEJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 536.66, ALogP 4.62, HBA 8, HBD 2, PSA 134.65, QED 0.25
Compound (SMILES): NNC(=O)c1ccncn1
InChIKey: NWTQBXDLKZTWAH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl:10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2008, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM). The IC50 generated in the binding assay was corrected for tracer concentration and affinity of the tracer to derive at the affinity (K) of the test compounds. The data are presented in Tables 2 and 3 under the headings: P2X7 human K (μM) and P2X7 rat Ki (μM). Data are analyzed and graphed on Graphpad Prism 5.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 138.13, ALogP -0.92, HBA 4, HBD 2, PSA 80.9, QED 0.3
Compound (SMILES): CCCCCCOc1ccc(C(=O)N2CCC(C(C)(C)C)C2)cc1
InChIKey: MFKDNMHZILMJII-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.5, ALogP 5.15, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): c1ccc2sc(COC3CN4CCC3CC4)cc2c1
InChIKey: GFYPTKLMKVKMDV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 273.4, ALogP 3.51, HBA 3, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): c1ccc2cc(COC3CN4CCC3CC4)ccc2c1
InChIKey: XUMWAZQAZSWWDD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinities for the alpha 7 nicotinic acetylcholine receptor was determined in PC12 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 267.37, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: AYOYRISPVKKGIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.35, ALogP 3.01, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: FJEGWKXECAUOJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 4.3, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KGDUGVGHEORMQV-DUGSHLAESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1056.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FWNLKUMXXZXKOL-LTLCPEALSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 981.12, ALogP 1.41, HBA 11, HBD 11, PSA 345.38, QED 0.03
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNCc2ccc(Cl)cc2)CC1)CC(C)C
InChIKey: TXTSWLXMRQOBHI-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol (MOG) induced beta-hematin formation
Measurement: IC50 = 94700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 437.12, ALogP 4.44, HBA 4, HBD 1, PSA 21.75, QED 0.43
Compound (SMILES): N[C@@](CCc1cccc(O)c1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: UBOUWUOIJSJJIT-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.29, ALogP 0.83, HBA 4, HBD 4, PSA 120.85, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3cc(N)ncc23)cc1
InChIKey: PHWNKYYBNNWOEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.32, ALogP 2.31, HBA 6, HBD 3, PSA 105.82, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C)N1CCC1CC2CCC1C2
InChIKey: WJBJHKCUJQTUNX-CCFFKXBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 2309 nM (pChEMBL 5.639999866485596)
Descriptors: MW 303.49, ALogP 3.6, HBA 3, HBD 0, PSA 18.84, QED 0.77
Compound (SMILES): CN(c1ncccc1NC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: HWFRGECNFTWHDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.61, ALogP 3.25, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): O=C1CC(CC2CCCC2)(c2ccccc2)OC(O)=C1SCc1ccccc1
InChIKey: GRPNJMFLHBJZGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.54, ALogP 6.11, HBA 4, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CC(C)CCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1
InChIKey: VQSVDKLJGCRXCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.55, ALogP 6.36, HBA 4, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CC1=C2CC(C)c3cc(Cl)ccc3N2CCC1=O
InChIKey: CDARSTIBNDQLRM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 261.75, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC1=C2CC(C)c3cc(C)ccc3N2CCC1=O
InChIKey: VJNBCORATKDAPO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 241.33, ALogP 3.56, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: HLPQICVVEMSECL-QGZVFWFLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.92, ALogP 3.69, HBA 5, HBD 0, PSA 65.16, QED 0.63
Compound (SMILES): CCS(=O)(=O)C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: FTAHDFVHYRVMMM-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 512.04, ALogP 3.11, HBA 7, HBD 0, PSA 99.3, QED 0.46
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ORMVNOAVWATWEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.75, ALogP 3.03, HBA 7, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): CCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: NUJGHNLMPMXIMK-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 462, ALogP 4.86, HBA 5, HBD 0, PSA 65.16, QED 0.48
Compound (SMILES): O=C1c2c(O)cccc2Cc2cc(CO)cc(O)c21
InChIKey: AVZIASIVCYCZND-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 256.26, ALogP 1.73, HBA 4, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@H]2C2CCCCC2)N1C(C)C12CC3CC(CC(C3)C1)C2
InChIKey: MAZRBQBUKHKABG-ITGVHCKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 411.68, ALogP 5.94, HBA 3, HBD 0, PSA 18.84, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CZTBHIMDQIEDMY-JGMVIRKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.49
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
InChIKey: UAHVQADOWQFABV-QKBMOGKTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 435.66, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): CC(C)CCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: CCMFTFQZFKPFPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.55, ALogP 6.01, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): C[C@H]1CN=C2N(CCC3CC4CCC3C4)[C@@H](C3CCCCC3)CN21
InChIKey: JJDFSKYVEMOTAE-SGFGAMQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 4424 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.53, ALogP 4.14, HBA 3, HBD 0, PSA 18.84, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCCC1CCCCC1
InChIKey: HTFJOMKEAGRTSJ-DHIUTWEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 3744 nM (pChEMBL 5.429999828338623)
Descriptors: MW 373.63, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.57
Compound (SMILES): CCCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: KOSSEJPYQJHMFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 278.32, ALogP 2.62, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: VRBZTHOUWWMMHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 4.69, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Nc1cc2ncnc(NCc3ccccc3[N+](=O)[O-])c2cn1
InChIKey: CJGIANITKCSLRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.29, ALogP 2.13, HBA 7, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: MLMPVFPUHOABHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(O)cc3)nn12
InChIKey: LNTJHSDODUWPHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.38, ALogP 3.99, HBA 5, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): O=C1CC2(CCCc3ccccc32)OC(O)=C1SCCc1ccccc1
InChIKey: HSEVBFPHXCWOCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.48, ALogP 4.91, HBA 4, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(C)cc3)nn12
InChIKey: BGRNKQLWFCQHRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 4.6, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): CCc1cc(NCc2ccc3ccccc3c2)c(=O)n(C)c1C
InChIKey: NNQNCAAPOLAXLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.41, ALogP 4.02, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): NCc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccccc2)nc1N
InChIKey: IMKQEMHOYYTGRT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 344.25, ALogP 4.76, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CC(N1C2=NC[C@H](C)N2C[C@@H]1C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZBDCUQOORJRVEG-PSCGTONESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 369.6, ALogP 4.92, HBA 3, HBD 0, PSA 18.84, QED 0.7
Compound (SMILES): CCCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: DZKQDDOGORSZDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CCCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: INKGYVWYKROPLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 526.71, ALogP 4.67, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): O=C1CC2(CCc3ccccc32)OC(O)=C1SCc1ccccc1
InChIKey: IWGSTCQDZDBPEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 338.43, ALogP 4.48, HBA 4, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CCCP(=O)(O)O)c2n1
InChIKey: KCLMYRGFNPUWCL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.31, ALogP 1.27, HBA 7, HBD 4, PSA 147.38, QED 0.48
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCC2CC3CCC2C3)cc1
InChIKey: VQKLFYFQQYOFJU-QOFAJKBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.54, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: UECQXOIMGNNVPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.51, ALogP 4.83, HBA 5, HBD 2, PSA 83.83, QED 0.61
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: LVTKKMFCUNGENC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.48, ALogP 4.44, HBA 5, HBD 2, PSA 83.83, QED 0.68
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NUUCDWKSNMKUDQ-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 503.89, ALogP 2.92, HBA 6, HBD 3, PSA 136.36, QED 0.5
Compound (SMILES): C[C@@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HHSHETLZYRKYOK-LJQANCHMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.89, ALogP 4.24, HBA 5, HBD 3, PSA 102.22, QED 0.41
Compound (SMILES): C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HHSHETLZYRKYOK-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 471.89, ALogP 4.24, HBA 5, HBD 3, PSA 102.22, QED 0.41
Compound (SMILES): Nc1cc2ncnc(NCc3cccc([N+](=O)[O-])c3)c2cn1
InChIKey: YTGMMGMVMUSNNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 2.13, HBA 7, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5nc6nc7cc8ccccc8cc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: XBJWCEGFPUPMIQ-FGMRUPIRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 489.66, ALogP 6.36, HBA 4, HBD 1, PSA 50.42, QED 0.29
Compound (SMILES): COc1cccc2c1Cc1c(O)cccc1C2=O
InChIKey: ZLLAABQSJKWBDB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.26, ALogP 2.54, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): O=C1c2c(Cl)cccc2Cc2cccc(Cl)c21
InChIKey: AYDNUUZHQKPRKA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.12, ALogP 4.13, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-BDYUSTAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): O=C1CC2(CCCc3ccccc32)OC(O)=C1SCc1ccccc1
InChIKey: PNMBPQSBROZJDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.45, ALogP 4.87, HBA 4, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: DYHFJXOVRONMPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 5.95, HBA 4, HBD 0, PSA 43.08, QED 0.38
Compound (SMILES): CCCCc1cc(NCN2C(=O)c3ccccc3C2=O)c(O)nc1C
InChIKey: KZLKQBBVGVVMHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.4, ALogP 3.1, HBA 5, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): CCc1cc(NCc2nc3cccc(F)c3o2)c(O)nc1C
InChIKey: DOGNELXFBMTNQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 301.32, ALogP 3.55, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1
InChIKey: RCDATCVHPIFQKB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 451.57, ALogP 3.88, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: FREGHQKQLWGWHX-UDEADWOUSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus Leucyl-tRNA synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 605.74, ALogP 2.63, HBA 11, HBD 4, PSA 170.3, QED 0.23
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: AGNVQYRHDFXYKF-JGSPDANKSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus Leucyl-tRNA synthetase
Measurement: IC50 > 54 nM (pChEMBL 7.26800012588501)
Descriptors: MW 577.68, ALogP 2.52, HBA 11, HBD 4, PSA 170.3, QED 0.27
Compound (SMILES): O=CC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: FWCOAJXDEALEDN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 254.24, ALogP 1.97, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: MECCFJNOAIXQAY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.52, ALogP 3.22, HBA 4, HBD 6, PSA 149.2, QED 0.23
Compound (SMILES): O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIKey: ZNNGNRAVHSUUKA-RPBOFIJWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 575.52, ALogP 3.73, HBA 5, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1
InChIKey: NTKXMIPSJBNQQD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 9546 nM (pChEMBL 5.019999980926514)
Descriptors: MW 462.64, ALogP 4.02, HBA 5, HBD 2, PSA 79.6, QED 0.55
Compound (SMILES): C[C@]1(/C=C\c2cncs2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: SAMBXFHUJGAXDI-UCLXNXGOSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHDDXSALSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: YXTACWPFRBTXGO-VPDCVBLDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 287.29, ALogP -0.67, HBA 5, HBD 1, PSA 108.82, QED 0.54
Compound (SMILES): C[C@]1(/C=C\C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JISMAMQZHUQTJZ-BJTZKDDDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 288.28, ALogP -1.77, HBA 5, HBD 2, PSA 134.84, QED 0.47
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
InChIKey: MNLYTTAJTRVGFR-RPWUZVMVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 590.53, ALogP 3.31, HBA 6, HBD 3, PSA 134.49, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(CC4CC4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: OMUUAINOWNXZJK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 3.63, HBA 4, HBD 1, PSA 59.37, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: RCRCTBLIHCHWDZ-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: FQVMMEMVIKKDDW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 1.81, HBA 5, HBD 5, PSA 132.57, QED 0.34