lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: ONCDSJSLWNCDLA-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: SRLJDTUHNPUPHU-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: VARMECGVIFSQCS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.51, ALogP 3.1, HBA 5, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)C(c1cccc(Cl)c1)N1CCC(NCc3cncn3C2)C1=O
InChIKey: MVPXMHNFAQUXRM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer assay (CRAFTI)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510, ALogP 5.04, HBA 6, HBD 1, PSA 83.18, QED 0.39
Compound (SMILES): CS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: HGYIWRMPHPLVET-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.62, ALogP 1.63, HBA 7, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCC(NCc3cncn3C2)C1=O
InChIKey: OUQYWOOMZNKZCC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 478.35, ALogP 3.56, HBA 6, HBD 1, PSA 83.18, QED 0.53
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: KRKCYEQJGKMBKL-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.13, ALogP 3.71, HBA 7, HBD 4, PSA 124.6, QED 0.3
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CCC(NCc3cncn3C2)C1=O
InChIKey: UEBNHTSMTQUOQB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer assay (CRAFTI)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.55, ALogP 4.39, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: WVUZBVPGGBTRTK-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.72, ALogP 3.12, HBA 8, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: NUWUKVFQPXUSBR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: KFNHSIQLBWLFMH-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O
InChIKey: BDXLTTUQHGMFEE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 461.53, ALogP 4.47, HBA 6, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: XQXXKDXHJWWTMY-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.62, ALogP 1.63, HBA 7, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12
InChIKey: AWLPAJABQMKXOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity towards human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 357.41, ALogP 5.25, HBA 3, HBD 2, PSA 70.77, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: FVGFTYFYGPWTIR-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.59, ALogP 0.59, HBA 7, HBD 4, PSA 157.8, QED 0.36
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(C3CCNCC3)sc2s1
InChIKey: UBYQAAFWURXABG-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.62, ALogP 1.99, HBA 8, HBD 4, PSA 137.49, QED 0.38
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: SVHYTSHIZOYMFB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VKBWHHDLZWUCHL-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.72, ALogP 3.12, HBA 8, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: HEEGTQHWZIKDSO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.51, ALogP 3.1, HBA 5, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: QJYMHIUQOMYZKT-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCOc1cc2c(cc1O)C/C(=N\O)CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: XSKVNHVTCBKDBD-TZZADKLZSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.84, HBA 5, HBD 3, PSA 82.28, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1O)CC(=O)CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: SOIPLRPHJHQQGL-SIGXSXGPSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.45, ALogP 3.58, HBA 4, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): CCOc1cc2c(cc1O)C(=O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O
InChIKey: BFVRIFSFSLMCSR-HTJDSLAPSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Effective concentration for enhancement of tubulin assembly rate was determined
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 386.49, ALogP 4.61, HBA 5, HBD 1, PSA 72.83, QED 0.77
Compound (SMILES): CCOc1cc2c(cc1O)[C@@H](NC(C)=O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: YRMUBJUOYFERGW-KZEAJVBNSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.52, ALogP 4.03, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1
InChIKey: YNBHAPKHWDNTMZ-QGZVFWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.49, ALogP 0.87, HBA 9, HBD 2, PSA 124.5, QED 0.27
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCCC3CCNCC3)sc2s1
InChIKey: PKYSZSSSDKLPDK-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.7, ALogP 2.84, HBA 8, HBD 4, PSA 137.49, QED 0.3
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: ONCDSJSLWNCDLA-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: SRLJDTUHNPUPHU-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): CS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: HGYIWRMPHPLVET-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.62, ALogP 1.63, HBA 7, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCC(NCc3cncn3C2)C1=O
InChIKey: OUQYWOOMZNKZCC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.35, ALogP 3.56, HBA 6, HBD 1, PSA 83.18, QED 0.53
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: KRKCYEQJGKMBKL-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 556.13, ALogP 3.71, HBA 7, HBD 4, PSA 124.6, QED 0.3
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: WVUZBVPGGBTRTK-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 527.72, ALogP 3.12, HBA 8, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: NUWUKVFQPXUSBR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: KFNHSIQLBWLFMH-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O
InChIKey: BDXLTTUQHGMFEE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 461.53, ALogP 4.47, HBA 6, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: FVGFTYFYGPWTIR-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.59, ALogP 0.59, HBA 7, HBD 4, PSA 157.8, QED 0.36
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(C3CCNCC3)sc2s1
InChIKey: UBYQAAFWURXABG-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.62, ALogP 1.99, HBA 8, HBD 4, PSA 137.49, QED 0.38
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: SVHYTSHIZOYMFB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VKBWHHDLZWUCHL-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 527.72, ALogP 3.12, HBA 8, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: QJYMHIUQOMYZKT-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCCC3CCNCC3)sc2s1
InChIKey: PKYSZSSSDKLPDK-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.7, ALogP 2.84, HBA 8, HBD 4, PSA 137.49, QED 0.3
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: ONCDSJSLWNCDLA-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: SRLJDTUHNPUPHU-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): CS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: HGYIWRMPHPLVET-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.62, ALogP 1.63, HBA 7, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O
InChIKey: BDXLTTUQHGMFEE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.53, ALogP 4.47, HBA 6, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: SVHYTSHIZOYMFB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alphavbeta3 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: QJYMHIUQOMYZKT-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/Cyclin D1 (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 1 hr in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of GST-tagged CDK1/cyclin B1 (unknown origin) expressed in baculovirus expression system using histone H1 as substrate measured after 45 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12
InChIKey: AWLPAJABQMKXOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity towards human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 357.41, ALogP 5.25, HBA 3, HBD 2, PSA 70.77, QED 0.32
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-MQSINFNDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-SHZHJNINSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter
Measurement: Ki > 5454 nM (pChEMBL 5.263000011444092)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCc1cc(/C=N/CC/N=C/c2cc(CC)sc2S)c(S)s1
InChIKey: VVEQTEZYLMMYBK-BEQMOXJMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of soluble mutant (F185K, C280S) of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.62, ALogP 5.05, HBA 6, HBD 2, PSA 24.72, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccc2)cc1
InChIKey: KBXHBLXYBPVCLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): FC(F)(F)c1cccc(-c2csc(C3COc4ccccc4O3)n2)c1
InChIKey: FPXQYPGVDNEQKU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 363.36, ALogP 5.34, HBA 4, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2)nc1
InChIKey: CHDHWRIOEXFMNA-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of RAR gamma (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.46, ALogP 5.47, HBA 5, HBD 2, PSA 97.75, QED 0.32
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQAYFKKCNSOZKM-IOSLPCCCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): N/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: HSDCBIHJEGDMDO-BJMVGYQFSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 224.25, ALogP 1.17, HBA 4, HBD 2, PSA 93.88, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YRFQIOJJXMEZGA-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-YGCRUXFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): N#CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1NC#N
InChIKey: QXAJGNKSKVWFIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibitory concentration against Extracellular signal-regulated kinase 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.39, ALogP 4.64, HBA 9, HBD 5, PSA 150.16, QED 0.21
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccccc1Cl
InChIKey: UEYQVGAFBVFHAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibitory concentration against Extracellular signal-regulated kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: SIIKUSQIIPEOEA-ZPMCFJSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: null: The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human u opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 384.48, ALogP 1.64, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: NWUCPBLQECHRFK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 616.5, ALogP 5.55, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: NDZYPHLNJZSQJY-QNWVGRARSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human eosinophils
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.66, ALogP 5.43, HBA 5, HBD 2, PSA 74.33, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GAIXIJBBHRACLL-UIKOTCIDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.41, ALogP 0.41, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc(Br)cc2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: LSGWJMLNFPIPPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against Cyclin dependent kinase 4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.23, ALogP 5.62, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OGGGQWLDZCHKIQ-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.36, ALogP -0.56, HBA 10, HBD 4, PSA 138.44, QED 0.47
Compound (SMILES): O=S(=O)(NCC1CCC(CNc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: BKDDSROSFZKQTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 573.44, ALogP 5.49, HBA 6, HBD 2, PSA 93.21, QED 0.37
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)cc1
InChIKey: VMXUAXSUFHWVMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibitory concentration against Extracellular signal-regulated kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.36, ALogP 4.87, HBA 6, HBD 3, PSA 87.75, QED 0.44
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MUKKUYKPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(C)COc1cc(OC(C)C)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: RTMFZNZPHCZAFG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of RAR gamma (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 372.42, ALogP 3.85, HBA 5, HBD 2, PSA 97.75, QED 0.73
Compound (SMILES): CC/N=C(/S)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: LOWLTCNTWJSYBU-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.3, ALogP 1.82, HBA 4, HBD 2, PSA 79.89, QED 0.28
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TUGMXIURLRAWSS-UMCMBGNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 447.5, ALogP 1.68, HBA 9, HBD 4, PSA 125.55, QED 0.34
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-MVNQZMKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: HVDQYPSFEUUGDN-QGZVFWFLSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human phosphodiesterase 11
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.37, ALogP 3.66, HBA 6, HBD 1, PSA 73.96, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: BSTJKGVHQLTINE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 17670 nM (pChEMBL 4.75)
Descriptors: MW 264.33, ALogP 3.38, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Nc1nnc(S)s1
InChIKey: GDGIVSREGUOIJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 133.2, ALogP 0.41, HBA 5, HBD 2, PSA 51.8, QED 0.5
Compound (SMILES): CC(=O)Nc1nnc(S)s1
InChIKey: DWSMAMSVZRCQMP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  66190 nM (pChEMBL 4.178999900817871)
Descriptors: MW 175.24, ALogP 0.79, HBA 5, HBD 2, PSA 54.88, QED 0.49
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-NPAAKHOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: ODQOBVAPJLPYJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 527.43, ALogP 1.67, HBA 10, HBD 1, PSA 92.7, QED 0.38
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-QDSKXPNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: Inhibition of mouse glutamine synthetase by GR-mediated transactivation in C2C12 cells
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@H]1c1cccc(O)c1
InChIKey: YLSHULIHKQRKEM-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 316.31, ALogP 3.37, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIKey: PHPWMLQIAMSLPU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.96, ALogP 5.57, HBA 5, HBD 0, PSA 63.61, QED 0.34
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-WIYYLYMNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.44, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77