lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)cc1F
InChIKey: WYPIMZRCEFEPBN-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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 792.64, ALogP 8.02, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)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: ZWXABXDGOJZRRU-CVKRWLMKSA-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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 818.93, ALogP -0.51, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)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: ZBDBFSLZIJROBK-CVKRWLMKSA-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 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 818.93, ALogP -0.51, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)cc1
InChIKey: UDRQJSZEYSYLFI-JMZWVCJUSA-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 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 798.9, ALogP -1.65, HBA 11, HBD 10, PSA 310.47, QED 0.06
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)N(CCCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)O)cc1
InChIKey: OAJFTPHVUSXSHM-ZVHZXABRSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 535.67, ALogP 5.34, HBA 7, HBD 1, PSA 108.63, QED 0.25
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: QWDAOLJZTCHRAW-ITYLOYPMSA-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 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.63, ALogP 5.42, HBA 6, HBD 1, PSA 93.53, QED 0.21
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XEKDNMWGRDRXRS-UQQQWYQISA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was tested for binding affinity against Angiotensin II receptor, type 2 from rabbit uterus membrane by using [125I]AngII as radioligand
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.63, ALogP 4.81, HBA 7, HBD 2, PSA 121.69, QED 0.21
Compound (SMILES): O=C1c2cccnc2-c2nccc3c2c1nc1ccccc13
InChIKey: BTAIBIXHXSXUFN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 283.29, ALogP 3.39, HBA 4, HBD 0, PSA 55.74, QED 0.41
Compound (SMILES): CN(C)c1cccc(Nc2ncnc3cc(N)ncc23)c1
InChIKey: AXWWHGKCZJFFIJ-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 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 280.34, ALogP 2.42, HBA 6, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): Nc1cc2ncnc(Nc3ccc([N+](=O)[O-])cc3)c2cn1
InChIKey: PADVQKGIUWLZBS-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 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 282.26, ALogP 2.26, HBA 7, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2ccc(Cl)cc2)n1Cc1ccc(C(=O)O)cc1
InChIKey: WXAFXLFKGFOWJC-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.96, ALogP 4.72, HBA 5, HBD 2, PSA 104.53, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C#N)CC3)cccc2c1=O
InChIKey: QINUQIXOUYBPRY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Functional Alpha-1A adrenergic receptor antagonistic activity of noradrenaline induced contractions in prostatic portion of rat vas deferens
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 620.67, ALogP 3.78, HBA 10, HBD 1, PSA 151.78, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2=O)c1
InChIKey: JWYRIVABJXWPRG-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 752.7, ALogP 7.19, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CO2)=C\C(=O)O
InChIKey: COEVCTWDIQBWEC-SEBRYRKESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.38, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: PBDLETFMTMGDKP-KRWDZBQOSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 382.31, ALogP 3.48, HBA 4, HBD 2, PSA 82.35, QED 0.78
Compound (SMILES): N=C(N)c1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2)c1
InChIKey: PDEQARFHQBYMQI-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.54, ALogP 4.28, HBA 4, HBD 4, PSA 111.31, QED 0.32
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1F
InChIKey: ZRZPIJPTJQRRLE-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 498.97, ALogP 5.02, HBA 5, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): COc1cc(CNc2ncnc3c(OC)c(OC)c(OC)cc23)cc(OC)c1OC
InChIKey: CJMLFWKLQWUFAA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.45, ALogP 3.29, HBA 9, HBD 1, PSA 93.19, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: GEIOUZHNIQBXPT-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 525.43, ALogP 4.91, HBA 5, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: SVFINWJPPDSGLB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor
Measurement: IC50 = 0.1782 nM (pChEMBL 9.75)
Descriptors: MW 714.26, ALogP 6.63, HBA 9, HBD 2, PSA 141.39, QED 0.15
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)Nc1ccc(-n2ccccc2=O)cc1
InChIKey: USIINOACWLOALU-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.4, ALogP 5.39, HBA 5, HBD 2, PSA 79.78, QED 0.34
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)NCC1CCN(c2ccncc2)CC1
InChIKey: XIDQDPPMVSCHMG-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.01, ALogP 4.92, HBA 5, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): CC1CC(c2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)=NNC1=O
InChIKey: ZUHSHMSFEYULCI-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.28, ALogP 3.91, HBA 4, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): NC(=O)CC(c1ccccc1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: MGVNWVRFYLTILM-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.32, ALogP 1.25, HBA 5, HBD 4, PSA 130.91, QED 0.58
Compound (SMILES): N#CCC(c1ccccc1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: XOEJFHLULPTTDD-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 279.3, ALogP 2.29, HBA 5, HBD 3, PSA 111.61, QED 0.68
Compound (SMILES): Nc1cc2ncnc(Nc3ccccc3Br)c2cn1
InChIKey: JNVDKMMKSJKSEG-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: MQRYIYPPYXSXRD-INIZCTEOSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.65, ALogP 4.89, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: SDCHIFHLMZWSKY-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 302.38, ALogP 4.29, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C)s2)n1Cc1ccc(C(=O)O)cc1
InChIKey: QZYYWQARICSTEX-XYGWBWBKSA-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 534.68, ALogP 5.95, HBA 6, HBD 1, PSA 95.74, QED 0.23
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1
InChIKey: REEAQOCYIOBPQU-UDWIEESQSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 464.55, ALogP 4.13, HBA 6, HBD 2, PSA 104.53, QED 0.37
Compound (SMILES): Cc1noc(-c2ccc(C(=O)NCC3CCCC3(C)C)cc2)n1
InChIKey: AXZYARBAJJGZIL-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 313.4, ALogP 3.6, HBA 4, HBD 1, PSA 68.02, QED 0.94
Compound (SMILES): Cc1cc(NC(=O)CCc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: NRTBIAQMXRWMFA-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 495, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
InChIKey: KDAHPBGYDUMHRL-QPEQYQDCSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.32, ALogP 2.74, HBA 7, HBD 2, PSA 94.45, QED 0.65
Compound (SMILES): COc1cc2c(N)ncnc2c(OC)c1OC
InChIKey: QYUJUMGMWSGPJJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 235.24, ALogP 1.24, HBA 6, HBD 1, PSA 79.49, QED 0.86
Compound (SMILES): NNC(=O)c1ccc(Cl)cc1
InChIKey: PKBGHORNUFQAAW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 170.6, ALogP 0.94, HBA 2, HBD 2, PSA 55.12, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCCCO[N+](=O)[O-])CC3)cccc2c1=O
InChIKey: OTPCOGQCPMOGMX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Functional Alpha-1A adrenergic receptor antagonistic activity of noradrenaline induced contractions in prostatic portion of rat vas deferens
Measurement: Kd = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 600.67, ALogP 4.69, HBA 9, HBD 1, PSA 127.39, QED 0.13
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O
InChIKey: UYZCRXKULSDXTA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Functional Alpha-1A adrenergic receptor antagonistic activity of noradrenaline induced contractions in prostatic portion of rat vas deferens
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 638.68, ALogP 3.01, HBA 10, HBD 2, PSA 171.08, QED 0.16
Compound (SMILES): CC1(C)CCCC1CNC(=O)c1ccc(-c2noc(CCC(F)(F)F)n2)cc1
InChIKey: UPKVEJDPDNBYBH-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.43, ALogP 4.79, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): CC1(C)CCCC1CNC(=O)c1ccc(-c2nc(CC3CC3)no2)cc1
InChIKey: VUAVVASOIWWPDG-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.47, ALogP 4.25, HBA 4, HBD 1, PSA 68.02, QED 0.84
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccsc2)n1Cc1ccc(C(=O)O)cc1
InChIKey: BWSMXLWKVGEYTH-IWIPYMOSSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 520.66, ALogP 5.64, HBA 6, HBD 1, PSA 95.74, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)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: KPKLKHNZIHLGRE-GIIACPISSA-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 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 758.83, ALogP -2.94, HBA 11, HBD 11, PSA 329.92, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: KBGUFGVECJWCMH-VLQQNCFDSA-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 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 754.84, ALogP -1.53, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: ANYZBXXMSODYCE-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 730.66, ALogP 6.56, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: JHSYCEYHQGMVCC-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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 767.8, ALogP 7.72, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIKey: HAPXDMSFBDESOL-FYWRMAATSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.5, ALogP 5.81, HBA 3, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: NBQPMNATMOGLNT-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 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 699.24, ALogP 7.47, HBA 9, HBD 1, PSA 129.36, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)NCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: YWIJHCDHJCZLFM-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 700.23, ALogP 6.24, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)NCCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: IPOVDWHRUSDRKN-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 716.23, ALogP 5.47, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cc(C)cs2)n1Cc1ccc(C(=O)O)cc1
InChIKey: GTMLBLOJMPJCBD-MYYYXRDXSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 534.68, ALogP 5.95, HBA 6, HBD 1, PSA 95.74, QED 0.23
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccc(F)cc1
InChIKey: DCGNOAVYFWPWHT-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.48, ALogP 4.48, HBA 3, HBD 1, PSA 48.57, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1
InChIKey: XAVRPPMMRWERII-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.55, ALogP 3.83, HBA 5, HBD 1, PSA 82.71, QED 0.61
Compound (SMILES): C[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WKCXEVNNOLTSHZ-KRWDZBQOSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.41, ALogP 3.64, HBA 5, HBD 3, PSA 99.14, QED 0.53
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)CCCC1
InChIKey: ZSJJOBOSYOMLJX-VXKWHMMOSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 536.62, ALogP 4.87, HBA 4, HBD 4, PSA 95.5, QED 0.34
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: LSSNBNJJWBJSEH-BKUYFWCQSA-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 478.57, ALogP 4.22, HBA 7, HBD 1, PSA 93.53, QED 0.28
Compound (SMILES): CCCc1noc(-c2ccc(C(=O)NCC3CCCC3(C)C)cc2)n1
InChIKey: NDZHEZRTRXOGFW-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.46, ALogP 4.25, HBA 4, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PTONYPXFMSECSH-AVUDXFIYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.67, ALogP 3.95, HBA 6, HBD 3, PSA 129.83, QED 0.25
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: CZJDJQPIKKCDGV-ZZXHUEHTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.64, ALogP 3.56, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)COCC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: QNOCHXNNNZISSR-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 749.78, ALogP 6.44, HBA 10, HBD 2, PSA 150.62, QED 0.15
Compound (SMILES): CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: AADDKLKFCNPPIE-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 747.81, ALogP 7.59, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: YLFAFCSDNLBEIN-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 758.19, ALogP 7.37, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIKey: JSIOYLLLTSFGGX-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 741.74, ALogP 6.86, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: XCRMSONDHWBPJX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 480.98, ALogP 4.88, HBA 5, HBD 2, PSA 87.32, QED 0.41
Compound (SMILES): C[C@@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MRBABTVEAJIDRX-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 491.88, ALogP 4.27, HBA 6, HBD 3, PSA 121.57, QED 0.22
Compound (SMILES): C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MRBABTVEAJIDRX-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 491.88, ALogP 4.27, HBA 6, HBD 3, PSA 121.57, QED 0.22
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](CSCCC(=O)O)C3[C@H](O)C12
InChIKey: FHHSWCLOBHNGIS-XBEAGTRSSA-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 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 548.57, ALogP -0.32, HBA 11, HBD 7, PSA 218.92, QED 0.17
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: CWWVFQMJNYJQKE-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 744.68, ALogP 6.35, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: DIKNHFNGFPAMID-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 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 744.68, ALogP 6.95, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(-n2ccccc2=O)c(F)c1
InChIKey: SMTWGERLMINIGO-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 492.96, ALogP 5.81, HBA 5, HBD 2, PSA 79.78, QED 0.31
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccncc2)OC(O)=C1SCCc1ccccc1
InChIKey: MULOCDSGDPPMFV-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.5, ALogP 5.02, HBA 5, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): NC(=O)CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: PIWYTNVDRKDXMT-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 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 89.62, QED 0.54
Compound (SMILES): C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-QGZVFWFLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): COC(=O)CC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: VZSYNUQZHIVEOL-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 346.77, ALogP 2.59, HBA 6, HBD 3, PSA 114.12, QED 0.63
Compound (SMILES): CN(c1ncccc1NCC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: KKUVDQZGPPXHMY-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 496.64, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)Cc1cccc(O)c1C2=O
InChIKey: OZFQHULMMDWMIV-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 270.24, ALogP 1.93, HBA 4, HBD 3, PSA 94.83, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCNC(=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: XGDSISJPHWYUOB-XYPUQJIVSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 967.09, ALogP 1.02, HBA 11, HBD 11, PSA 345.38, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=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: BJGHLQVSHDFEPC-ZTTXAYQISA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 925.01, ALogP -0.15, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ZICISMADASVWBX-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.69, ALogP 3.91, HBA 6, HBD 3, PSA 99.84, QED 0.43
Compound (SMILES): O=c1c2ccccc2[nH]c2ccccc12
InChIKey: FZEYVTFCMJSGMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: ZSWRTMDVMLUGQO-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 371.24, ALogP 3.77, HBA 5, HBD 1, PSA 71.76, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: CVKABHBQSLFBAR-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.98, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: JLXGEDHKNZOFGL-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.95, ALogP 4.49, HBA 5, HBD 2, PSA 87.32, QED 0.45
Compound (SMILES): CCc1ccc(CNc2ncnc3c(OC)c(OC)c(OC)cc23)cc1
InChIKey: SHVGSBYLBUWYAO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 353.42, ALogP 3.83, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: ATVSSVJXPQDMPF-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 716.63, ALogP 6.17, HBA 9, HBD 2, PSA 141.39, QED 0.2
Compound (SMILES): COCCOCCOCCOC(=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
InChIKey: MBTPMLYQBGFCQI-KUHJYSOOSA-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 806.95, ALogP 1.28, HBA 14, HBD 4, PSA 209.52, QED 0.09
Compound (SMILES): COc1cc2c(NCc3ccc([N+](=O)[O-])cc3)ncnc2c(OC)c1OC
InChIKey: CWZUXYNYFDRSKM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.37, ALogP 3.18, HBA 8, HBD 1, PSA 108.64, QED 0.5
Compound (SMILES): COc1cc2c(NCc3ccc(Cl)cc3)ncnc2c(OC)c1OC
InChIKey: LHBOTJAKRHYQRC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.81, ALogP 3.92, HBA 6, HBD 1, PSA 65.5, QED 0.72
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1
InChIKey: REEAQOCYIOBPQU-NDENLUEZSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 464.55, ALogP 4.13, HBA 6, HBD 2, PSA 104.53, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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: VQOLDUQKUDXMRW-LWADKFIXSA-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 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 807.91, ALogP -1.18, HBA 10, HBD 11, PSA 317.03, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WCJNWJPRBIKFOI-RKPARCAKSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 794.91, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1
InChIKey: GZLUZVHIHGZGIG-JLPGSUDCSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 520.66, ALogP 5.64, HBA 6, HBD 1, PSA 95.74, QED 0.25
Compound (SMILES): CCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: KPKROMWIJQZOIM-BPCIZGIYSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.59, ALogP 0.78, HBA 10, HBD 6, PSA 181.62, QED 0.23
Compound (SMILES): CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: UOXCZKZLFAZKJN-DTZWRUDESA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.56, ALogP 0.39, HBA 10, HBD 6, PSA 181.62, QED 0.31
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)NCC1CCN(c2ccncc2)CC1
InChIKey: XGOHRXQNQVENKV-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.49, ALogP 5.41, HBA 5, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: QDBSOAYINWNSQN-HVXHYHBXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 735.94, ALogP 2.33, HBA 11, HBD 3, PSA 177.64, QED 0.3
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](CS(=O)(=O)Cc4ccccc4)C3[C@H](O)C12
InChIKey: XNCUQUMSNVUULG-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 598.63, ALogP 0.09, HBA 11, HBD 6, PSA 215.76, QED 0.25
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)c(Cl)c1
InChIKey: JKCWZKGFHCEGDT-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.42, ALogP 5.53, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): COc1cc2c(c(OC)c1OC)O/C(=C\c1ccc(O)c(O)c1)C2=O
InChIKey: JHWOTQYPURPSBR-QPEQYQDCSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.32, ALogP 2.74, HBA 7, HBD 2, PSA 94.45, QED 0.65
Compound (SMILES): Cc1c2n(ccc1=O)-c1ccccc1CC2
InChIKey: POEIHRYHSHOMRL-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.26, ALogP 2.24, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1CCc1ccccc1
InChIKey: NSNSOTACVUPVPI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 421.52, ALogP 4.38, HBA 3, HBD 1, PSA 48.57, QED 0.64
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)CC)ccc3[nH]2)CC1
InChIKey: OGVSYISXZXGSHB-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)[C@H](Cc2ccc(S(=O)(=O)O)cc2)NC(=O)O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MYIFBJRCKAELDY-LQWITFIISA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 987.08, ALogP 1.98, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCNC(=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: VEVCEQJKWKPPMJ-ZZTWKDBPSA-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 953.07, ALogP 0.63, HBA 11, HBD 11, PSA 345.38, QED 0.03
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: GCSIIFZPNSLSLB-INIZCTEOSA-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 418.76, ALogP 4.04, HBA 5, HBD 2, PSA 101.7, QED 0.54
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
InChIKey: UAHVQADOWQFABV-VUVKBSPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity towards Opioid receptor kappa 1
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.66, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-CZAHGJGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)C)cc3F)c2=O)c1
InChIKey: FVWOWORFCQFYEN-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 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 716.63, ALogP 6.17, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: NRYHOMBCPNRUJD-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 730.66, ALogP 5.96, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CC(N1C2=NC[C@@H](C3CCCCC3)N2C[C@@H]1C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: QLWHCGAXAKJOIC-OXJJJPGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.72, ALogP 6.48, HBA 3, HBD 0, PSA 18.84, QED 0.5
Compound (SMILES): CCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: MHWGNSVLNNQWIZ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 264.29, ALogP 2.23, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(CC)cc3)nn12
InChIKey: AETNYZOCDUAMMP-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 320.4, ALogP 3.57, HBA 5, HBD 1, PSA 71.76, QED 0.61