lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2ccccc12
InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 146.15, ALogP 0.92, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: STGSLYKJJTXUOY-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 473.41, ALogP 4.49, HBA 7, HBD 1, PSA 103.26, QED 0.42
Compound (SMILES): Nc1nc(N)c2c(/C=C/c3ccc4ccccc4c3)cccc2n1
InChIKey: LDCOMPFLZLPPSD-PKNBQFBNSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.38, ALogP 4.12, HBA 4, HBD 2, PSA 77.82, QED 0.55
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(I)cc1
InChIKey: JRPWIFUWNNYKIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 343.17, ALogP 1.48, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): COc1cc(O)ccc1-c1coc2cc(O)cc(O)c2c1=O
InChIKey: JNJLRXUXPJHPCK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibitory effect of compound on the release of Beta-glucuronidase in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(C)Nc1nc2ccccc2n2cnnc12
InChIKey: XFWPLYABTZBENI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 227.27, ALogP 2.1, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): CCC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LKQVCHAPWKBQIA-IINYFYTJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.37, ALogP 5.12, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: SXVQTFJOJPTOJT-LFYBBSHMSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.36, ALogP 4.85, HBA 5, HBD 1, PSA 77.23, QED 0.52
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2ccc3c(Cl)cccc3c2)c1
InChIKey: QFHOEPLZHNWPTL-XNTDXEJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.87, ALogP 4.62, HBA 5, HBD 1, PSA 77.23, QED 0.49
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: DVMBNPOSMGUJIO-VGOFMYFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Concentration required to inhibit PTPase activity, recombinant r-PTP1B as the enzyme at a concentration 2.5 uM. 
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.38, ALogP 4.7, HBA 5, HBD 1, PSA 77.23, QED 0.41
Compound (SMILES): c1ccc2c(c1)nc(NC1CCCC1)c1nncn12
InChIKey: UMMIVJNDWVJZNK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 253.31, ALogP 2.63, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Br)cc3)ccc2n1
InChIKey: MINDYFBVVHNJDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.67, ALogP 3.39, HBA 5, HBD 3, PSA 106.92, QED 0.62
Compound (SMILES): Cc1nnc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: CFMVTSSGFWTRML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.34, ALogP 2.94, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCN(CC)c1nc2ccccc2n2cnnc12
InChIKey: KTRZFDUOUIVFLG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 40 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.3, ALogP 2.12, HBA 5, HBD 0, PSA 46.32, QED 0.7
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: GMHVQYLEZZOIBO-HTQZYQBOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 296.29, ALogP 3.95, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCc1nnc2c(NC3CC3)nc3ccccc3n12
InChIKey: XZARTXMBRUYPPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 253.31, ALogP 2.41, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CN(CCCl)CCCl
InChIKey: HAWPXGHAZFHHAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 156.06, ALogP 1.4, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): C[C@](O)(CO)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@@H]1O3
InChIKey: JDKOSPKTKADBCU-GKCIPKSASA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibitory effect of compound on the release of Beta-glucuronidase in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.36, ALogP 2.95, HBA 6, HBD 3, PSA 92.29, QED 0.66
Compound (SMILES): FC(F)(F)c1nnc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: GVZAERDMOPXBGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 321.31, ALogP 3.65, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCCc1nnc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: LAMBJCAHGIKDES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 295.39, ALogP 3.58, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: WDRIFNRAGUVDQZ-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: WDRIFNRAGUVDQZ-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SRBWJOFRJIEWKS-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 371.42, ALogP 0.16, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C(C)(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: VAQNHYAKIUNIKM-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 385.44, ALogP 0.55, HBA 6, HBD 2, PSA 116.25, QED 0.58
Compound (SMILES): Nc1nc(N)c2c(CCc3ccc4ccccc4c3)cccc2n1
InChIKey: OICSWALALWBGPH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.39, ALogP 3.73, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc(Cl)cc3)cccc2n1
InChIKey: VNVQDZYVYSSSEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.82, ALogP 3.74, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2ccccc2)c1
InChIKey: HPNMUKFVYSVURS-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.42, ALogP 4.2, HBA 5, HBD 1, PSA 77.23, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: LGNMYPWWRADFMJ-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): Nc1nc(O)c2ncn(COCCOP(=O)(O)OP(=O)(O)O)c2n1
InChIKey: STXXGSWOWSSPRV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 385.17, ALogP -0.69, HBA 11, HBD 5, PSA 212.37, QED 0.28
Compound (SMILES): O=c1[nH]c(=O)c2ncn(CCCCCP(=O)(O)CP(=O)(O)O)c2[nH]1
InChIKey: JFKGLMIUXFMQBQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of zinc chloride
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.23, ALogP -0.01, HBA 6, HBD 5, PSA 178.37, QED 0.31
Compound (SMILES): C[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: GQIQHMXROPJXOG-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 296.29, ALogP 4.27, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C
InChIKey: PGOAGJVPXTWBGW-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@H]1C
InChIKey: PJYAGXNGZCEMKT-PRHODGIISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 2468 nM (pChEMBL 5.610000133514404)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2cc(O)ccc12
InChIKey: YBJAJJDAKYYNDB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2
InChIKey: RUJDYJGDJWCUGE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 279.32, ALogP 3.77, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Clc1ccc2c(c1)-c1nc(-c3ccccc3)[nH]c1CCC2
InChIKey: SNWOLZVECRQTRZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 294.79, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C
InChIKey: FXDBHLKOPNALNO-CQSZACIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC[C@@H]2C(=O)NO)cc1
InChIKey: XDYZXHJJAIXYOR-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.51, ALogP 1.6, HBA 7, HBD 2, PSA 125.48, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QPEZTCMCOIDQRV-SMDDNHRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.43, ALogP -0.05, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-PZROIBLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against RNA-dependent DNA polymerase (RDDP) of HIV-1 RT Nucleic Acid polymerase
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): Nc1nc(N)c2c(/C=C\c3ccc4ccccc4c3)cccc2n1
InChIKey: LDCOMPFLZLPPSD-LUAWRHEFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.38, ALogP 4.12, HBA 4, HBD 2, PSA 77.82, QED 0.55
Compound (SMILES): Nc1nc(N)c2c(Cl)cccc2n1
InChIKey: VEVDQDKAMWPQSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 194.63, ALogP 1.45, HBA 4, HBD 2, PSA 77.82, QED 0.67
Compound (SMILES): Nc1nc(N)c2c(Cl)c(N)ccc2n1
InChIKey: JZWXVYNQIJJTKF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 209.64, ALogP 1.03, HBA 5, HBD 3, PSA 103.84, QED 0.56
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O
InChIKey: NIDRYBLTWYFCFV-SEDUGSJDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: XMLSUKKPQHFSIY-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.49, HBA 3, HBD 2, PSA 45.15, QED 0.86
Compound (SMILES): CCN(Cc1ccccc1)Cc1c(C(=O)N(CC)CC)nc2ccccc2c1-c1ccccc1
InChIKey: GXAQSWNUEMPKQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Test in vitro, for potential ability to displace [3H]1 from PBR in rat brain cortex
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 451.61, ALogP 6.41, HBA 3, HBD 0, PSA 36.44, QED 0.3
Compound (SMILES): COc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2
InChIKey: GGYOSMMUIJSAJB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.35, ALogP 3.64, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCc1nc(-c3ccncc3)[nH]c1-2
InChIKey: HJCAHQKWEXDQPP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.33, ALogP 3.63, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): c1cncc(-c2nc3c([nH]2)-c2ccccc2CCC3)c1
InChIKey: PAZBASWNOHAZDJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 261.33, ALogP 3.63, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): c1ccc(-c2nc3c([nH]2)-c2ccccc2CCC3)nc1
InChIKey: YAROOTRFGWSQHU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 261.33, ALogP 3.63, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2
InChIKey: QKPZHNRODORATF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 275.36, ALogP 3.94, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1-c1cccnc1
InChIKey: CAQAIFUDUGDPFB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 235.29, ALogP 3.45, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(O)c1C2
InChIKey: NVPFAFOQUJRLJO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cellular oncogene pp60 c-src
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.27, ALogP 1.85, HBA 6, HBD 2, PSA 76.5, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: GETQXLAMYOMSJS-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 433.49, ALogP 0.99, HBA 6, HBD 2, PSA 116.25, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BSIZUMJRKYHEBR-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCC2CC2)cc1
InChIKey: UOKWVICUCYNXFO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 293.41, ALogP 2.35, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-FMTVUPSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against DNA -dependent DNA polymerase (DDDP) of HIV-1 RT Nucleic Acid polymerase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): C[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: UYQZCLVPPPZKRZ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 282.26, ALogP 3.71, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1c(-c2ccc(O)cc2O)coc2cc(O)ccc12
InChIKey: ZCTNPCRBEWXCGP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibitory effect of compound on the release of Beta-glucuronidase in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: LCTXHPZYTFNYEN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 296.29, ALogP 4.1, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LOVUSVPDJMJWAS-TVQRCGJNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): COc1ccc2c(c1)-c1nc(-c3ccccc3)[nH]c1CC2
InChIKey: XMTDCTLBMJCICP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 276.34, ALogP 3.85, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: DRWHINQPSIPRHF-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 343.36, ALogP -0.62, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCCP(=O)(O)CP(=O)(O)O)c2n1
InChIKey: BAKNGOFXXRQDGA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of zinc chloride
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.3, ALogP 1.47, HBA 8, HBD 5, PSA 184.68, QED 0.29
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2ccc(OC)cc2)c1
InChIKey: HNDJDMFSMUMOJI-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 4.2, HBA 6, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): c1ccc(-c2nc3c([nH]2)CCOc2ccccc2-3)cc1
InChIKey: HLFWKNALKQTOQJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 262.31, ALogP 3.68, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: ULQSKZMHFWEHRP-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 4.1, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CCOP(=O)(O)CP(=O)(O)CCCCCn1cnc2c(O)nc(N)nc21
InChIKey: CTHCOJNRGRQDBZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of zinc chloride
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.3, ALogP 1.73, HBA 9, HBD 4, PSA 173.68, QED 0.34
Compound (SMILES): C[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: GMHVQYLEZZOIBO-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 3.95, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): O=[N+]([O-])c1oc2ccc3ccccc3c2c1CCO
InChIKey: DMTZMRKTFPMXSU-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human full length HNF4alpha nuclear receptor expressed in human HepG2/C3A cells co-transfected with LexADBD assessed as increase in transcriptional activity after 16 hrs by beta-galactosidase one hybrid assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 257.24, ALogP 3.03, HBA 4, HBD 1, PSA 76.51, QED 0.58
Compound (SMILES): CCCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LWUBIGVGNBJAAJ-ACRUOGEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.69, ALogP 2.55, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): COc1ccc2c(c1)-c1nc(-c3ccncc3)[nH]c1CCC2
InChIKey: RESUKVWAYHNQKC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 291.35, ALogP 3.64, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JGSARLDLIJGVTE-MBNYWOFBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 62191 nM (pChEMBL 4.210000038146973)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: RCXJWFMVFQBLSC-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 411.48, ALogP 1.08, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCc1nnc2c(NC(C)C)nc3ccccc3n12
InChIKey: PZAYUXVLYKQPMH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 255.32, ALogP 2.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCc1nnc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: KGEGSYODTFSTBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 281.36, ALogP 3.19, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)-c1nc(-c3ccncc3)[nH]c1CCC2
InChIKey: JUBPRXUXRYWBBC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 275.36, ALogP 3.94, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCc1nnc2c(NCC(C)O)nc3ccccc3n12
InChIKey: SXEXFKOELOXMKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 271.32, ALogP 1.63, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): COc1ccc2c(c1)-c1nc(-c3ccccc3)[nH]c1CCC2
InChIKey: AOBJTWDVQLXNDW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 290.37, ALogP 4.24, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Fc1ccc2c(c1)-c1nc(-c3ccncc3)[nH]c1CCC2
InChIKey: AKICAJJFQNADOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 279.32, ALogP 3.77, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2c(ccn2C)c1
InChIKey: IIVGKARVLHONDS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was evaluated for the antagonistic activity against beta-1 adrenergic receptor.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 2.92, HBA 4, HBD 3, PSA 80.28, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)-c1nc(-c3cccnc3)[nH]c1CCC2
InChIKey: UMPMAFOKUASNEU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 275.36, ALogP 3.94, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc2c(c1)-c1nc(-c3cccnc3)[nH]c1CCC2
InChIKey: GKSNFIPEXUGPLY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 291.35, ALogP 3.64, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Fc1ccc2c(c1)-c1nc(-c3cccnc3)[nH]c1CCC2
InChIKey: MJIRHGZDXYHVBZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 279.32, ALogP 3.77, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCP(=O)(O)CP(=O)(O)O)c2n1
InChIKey: RRFKVYQFHHGRKK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of zinc chloride
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 393.28, ALogP 1.08, HBA 8, HBD 5, PSA 184.68, QED 0.3
Compound (SMILES): CCCCc1nnc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: NAWMTTGVHZYAFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 309.42, ALogP 3.97, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@@H]1C
InChIKey: PJYAGXNGZCEMKT-QPUJVOFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 1668 nM (pChEMBL 5.78000020980835)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CCc1nnc2c(Nc3ccccc3)nc3ccccc3n12
InChIKey: VOTISKIOSLPADK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.34, ALogP 3.58, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): CCc1nnc2c(NC3CC4CCC3C4)nc3ccccc3n12
InChIKey: XGWOSEAXTNRANV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 307.4, ALogP 3.44, HBA 5, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): CCc1nnc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: GZQMFIUMWTVDOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.39, ALogP 3.58, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)CC1=O
InChIKey: SUFSQYXUPYDFHG-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.41, ALogP -0.6, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: HTNLSTWGHBHDPS-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.44, ALogP 0.2, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCP(=O)(O)CP(=O)(O)O)c2n1
InChIKey: IANVADXKYSDKCZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of zinc chloride
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 379.25, ALogP 0.69, HBA 8, HBD 5, PSA 184.68, QED 0.32
Compound (SMILES): Nc1nc(O)c2ncn(CCCCP(=O)(O)CP(=O)(O)O)c2n1
InChIKey: RVYGISYXHVZBBV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of zinc chloride
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 365.22, ALogP 0.3, HBA 8, HBD 5, PSA 184.68, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.68, HBA 5, HBD 1, PSA 98.54, QED 0.67
Compound (SMILES): CCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DTHBTQUMXXSSDN-FHWLQOOXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.63, ALogP 1.77, HBA 5, HBD 5, PSA 136.63, QED 0.28
Compound (SMILES): CC[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: NYRDFCYXZNQWJV-DTWKUNHWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): CC[C@@H]1C[C@H](CC)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: WPOYIISPHKTSEM-VHSXEESVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 324.35, ALogP 5.05, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIKey: GXEKYRXVRROBEV-FBXFSONDSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 186.16, ALogP -0.05, HBA 3, HBD 2, PSA 83.83, QED 0.63
Compound (SMILES): COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XUBOMFCQGDBHNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): CCc1nnc2c(NC3CCC3)nc3ccccc3n12
InChIKey: PVAFHQHQPMUZKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 267.34, ALogP 2.8, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): c1ccc(-c2nc3c([nH]2)-c2ccccc2CCC3)cc1
InChIKey: CQFULGKBGZXNNU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 260.34, ALogP 4.23, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCCc1nc(-c3c[nH]cn3)[nH]c1-2
InChIKey: AJAWXVSPHHFZPD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of binding of 125 I -PYY ligand to human Neuropeptide Y receptor type 5
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 250.31, ALogP 2.96, HBA 2, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): CC(C)NCC(O)COc1ccccc1
InChIKey: ONXLHKFGTDDVLQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 209.29, ALogP 1.42, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C(=O)NO)cc1
InChIKey: CNDCCBOSTVCBMM-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 473.53, ALogP -0.61, HBA 9, HBD 2, PSA 151.14, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KKVTZTBYJGHGCO-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.57, ALogP 0.66, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VWBSNXDZPWLJMJ-DSVGPAFQSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 785, ALogP 4.3, HBA 6, HBD 7, PSA 194.83, QED 0.07
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YJFBNJDVXGRJHI-DWCHZDDLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 770.97, ALogP 3.91, HBA 6, HBD 7, PSA 194.83, QED 0.09
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZCHFBJUWBIBKHD-ZOHVZMGWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 728.89, ALogP 2.87, HBA 6, HBD 7, PSA 208.82, QED 0.09
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CC1CCCO1)C2
InChIKey: MPOFXJDDRWTNRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 248.33, ALogP 1.31, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): CCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VCQIQOVCDKHEJA-UFYCRDLUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.66, ALogP 2.16, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@H](C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-IUUKEHGRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: SIWJICQZURLMCZ-NTZARQNWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.7, ALogP 3.28, HBA 6, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IRRCGGPOOAUNHN-VABKMULXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.12, ALogP 3.93, HBA 5, HBD 5, PSA 136.63, QED 0.24