lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ssc(=S)c2-c2ccc(F)cc2)cc1
InChIKey: YWVSCUJSBLZNMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.53, ALogP 5.42, HBA 5, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(Cl)cc3)ssc2=S)cc1
InChIKey: NOFWNDHYSVTSHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.92, ALogP 6.83, HBA 3, HBD 0, PSA 0, QED 0.37
Compound (SMILES): Cc1ccc(-c2ssc(=S)c2-c2ccc(Cl)cc2)cc1
InChIKey: FTTDILLURMJUFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.92, ALogP 6.83, HBA 3, HBD 0, PSA 0, QED 0.37
Compound (SMILES): COc1ccc(-c2ssc(=S)c2-c2ccc(OC)cc2)cc1
InChIKey: CLEJIKNYKPUJCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 346.5, ALogP 5.89, HBA 5, HBD 0, PSA 18.46, QED 0.43
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](N2C(=O)c3ccncc3C2=O)[C@@H]1O
InChIKey: SDPXDXXATHVSGC-CVEARBPZSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 349.35, ALogP 1.82, HBA 6, HBD 1, PSA 103.52, QED 0.79
Compound (SMILES): O=c1ccsn1-c1ccc(N2CCOCC2)cc1
InChIKey: AHSHFDSJUPESJL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.33, ALogP 1.74, HBA 5, HBD 0, PSA 34.47, QED 0.83
Compound (SMILES): O=c1ccsn1-c1ccncc1
InChIKey: SKMYNTBICARDSP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 178.22, ALogP 1.29, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CN(C)c1ccc(-n2sccc2=O)cc1
InChIKey: RNESYWMDMJMUDJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 220.3, ALogP 1.97, HBA 4, HBD 0, PSA 25.24, QED 0.77
Compound (SMILES): O=c1ccsn1-c1cccnc1
InChIKey: NWCCFPKSXBGSMQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 178.22, ALogP 1.29, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HYMKBRFXEHNVOK-XSQAJQMISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Displacement of [3H]PGF2 alpha from FP receptor in bovine corpus luteum membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.46, ALogP 1.75, HBA 6, HBD 4, PSA 116.45, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: HKIVGBPAUZBIOJ-MSKGSUGCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Displacement of [3H]PGF2 alpha from FP receptor in bovine corpus luteum membrane
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.91, ALogP 2.41, HBA 6, HBD 4, PSA 116.45, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HYMKBRFXEHNVOK-XKRIOCRBSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Displacement of [3H]PGF2 alpha from FP receptor in bovine corpus luteum membrane
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.46, ALogP 1.75, HBA 6, HBD 4, PSA 116.45, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: HKIVGBPAUZBIOJ-DSZRGWOWSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Displacement of [3H]PGF2 alpha from FP receptor in bovine corpus luteum membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.91, ALogP 2.41, HBA 6, HBD 4, PSA 116.45, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: YBZDFXKFZUDAAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 342.76, ALogP 3.53, HBA 4, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1
InChIKey: OHGZNBMOOVLHFR-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 481.96, ALogP 4.27, HBA 6, HBD 1, PSA 80.24, QED 0.48
Compound (SMILES): C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1CCCCN1CCOCC1
InChIKey: YBTFLZMYDPWTKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 483.98, ALogP 4.19, HBA 6, HBD 1, PSA 80.24, QED 0.36
Compound (SMILES): C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: HAPCXWXXDHZDQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 372.79, ALogP 3.54, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIKey: FPKZEOVCLPUZDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 416.84, ALogP 3.56, HBA 6, HBD 1, PSA 86.23, QED 0.45
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NC)cc3)C[C@@]21C
InChIKey: IBLXOBHABOVXDY-WKWWZUSTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 415.58, ALogP 5.38, HBA 3, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(F)cc2)cc1CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: LNZPFAQOQOQQAQ-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 434.38, ALogP 3.34, HBA 5, HBD 3, PSA 130.36, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: WCVHWKOYNJCIIK-YRSIXBNHSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to human IgG Fc-domain tagged MAG N-terminal domain expressed in CHO cells by surface plasmon resonance
Measurement: Kd = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 836.91
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](COc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: BYXITQUZUNDREG-WANFFSJISA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to human IgG Fc-domain tagged MAG N-terminal domain expressed in CHO cells by surface plasmon resonance
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 856.88, ALogP -1.32, HBA 16, HBD 10, PSA 292.49, QED 0.08
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](COc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: VEAPVWGNPBNXTF-WANFFSJISA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to human IgG Fc-domain tagged MAG N-terminal domain expressed in CHO cells by surface plasmon resonance
Measurement: Kd = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 891.32, ALogP -0.67, HBA 16, HBD 10, PSA 292.49, QED 0.09
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NZZSASYPSJNFGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI clade B reverse transcriptase RNase H activity by real time monitoring assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 348.36, ALogP 2.43, HBA 6, HBD 1, PSA 111.68, QED 0.5
Compound (SMILES): O=C(OCC(=O)N(CC1CCCO1)c1nc(-c2ccc(Br)cc2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: ZLVANECEZQYXPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI clade B reverse transcriptase RNase H activity by real time monitoring assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 536.36, ALogP 4.44, HBA 9, HBD 0, PSA 125.01, QED 0.24
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3ccccc3)cc2)c1)C1CCNCC1
InChIKey: DTYOWSADLMTYLQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.87, HBA 3, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): N=C(N)N1CCC(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)CC1
InChIKey: MKIIDKZBQWKTCY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 370.43, ALogP 2.95, HBA 3, HBD 3, PSA 91.44, QED 0.56
Compound (SMILES): N=C(N)N1CCC(C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)CC1
InChIKey: IOFAZIJFRYJASW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.54, ALogP 4.48, HBA 3, HBD 3, PSA 91.44, QED 0.4
Compound (SMILES): COc1cc(-c2nc(N(C)CCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: RVTLUNLEWYUCJZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 542.64, ALogP 4.66, HBA 8, HBD 1, PSA 95.04, QED 0.24
Compound (SMILES): COc1cc(-c2nc(NCCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: GDFKHFCBPOXZML-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.61, ALogP 4.63, HBA 8, HBD 2, PSA 103.83, QED 0.24
Compound (SMILES): COc1cc(-c2nc(NCc3cccnc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: IXDKAACDINHITE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.57, ALogP 3.99, HBA 9, HBD 2, PSA 116.72, QED 0.27
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1
InChIKey: JPHBARUGZJTJNG-ZUPNAIMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIKey: XZQMGGFIVXLGME-MFYRZQASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 608.76 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.61, ALogP 3.91, HBA 5, HBD 3, PSA 82.03, QED 0.51
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-CXAGYDPISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2nc(CCc3ccccc3)n(Cc3ccccc3)c2c1)NO
InChIKey: UCYAZNQZHDVQTA-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, 500 nM HDAC8 enzyme or 600 nM HDAC1 enzyme, 200 μM Flur de lys p53 peptide substrate for HDAC8 enzyme or 500 μM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore (symbol). The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).The analytical software, Prism 3.0 has been used to generate IC50 from a series of data.
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 397.48, ALogP 4.39, HBA 4, HBD 2, PSA 67.15, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1ccccn1)NO
InChIKey: AIVHKZVAUIOORN-SDNWHVSQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.47, ALogP 3.78, HBA 5, HBD 2, PSA 80.04, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1ccccn1
InChIKey: KQTPKKGWZCMLER-OBGWFSINSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.58, ALogP 5.5, HBA 5, HBD 2, PSA 85.83, QED 0.23
Compound (SMILES): Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: MNTZTXLUYBQSMI-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.38, ALogP 2.88, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(Nc4cccnc4)nc32)c1
InChIKey: QDPZITDRBFKRTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.44, ALogP 4.06, HBA 8, HBD 1, PSA 86.86, QED 0.41
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN4CCOCC4)nc32)c1
InChIKey: HNYZOGALKPMEFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 496.52, ALogP 2.66, HBA 9, HBD 1, PSA 86.44, QED 0.4
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN(C)C)nc32)c1
InChIKey: XCQIPBNUWFIJMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.48, ALogP 2.89, HBA 8, HBD 1, PSA 77.21, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCc4cccs4)nc32)c1
InChIKey: LYNYVXYEWWSYMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.54, ALogP 4.63, HBA 8, HBD 1, PSA 73.97, QED 0.34
Compound (SMILES): C[C@@H](Nc1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)C(=O)O
InChIKey: CKUZRSZSEGTVJO-MRVPVSSYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 488.85, ALogP 5.15, HBA 6, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCNC(C(=O)O)C2)c(Cl)c1
InChIKey: MXODOOPIHHLFNH-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.9, ALogP 4.13, HBA 7, HBD 3, PSA 107.45, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCCC(C(=O)O)C2)c(Cl)c1
InChIKey: BKTFKTNMAUVMID-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 528.92, ALogP 5.57, HBA 6, HBD 2, PSA 95.42, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)CC2)nc1
InChIKey: MKSDWTDTNLUZFE-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.47, ALogP 4.92, HBA 6, HBD 2, PSA 95.42, QED 0.49
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: DCKNNFTZFHMFSY-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cccc(Cl)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: BBLJIUZOXCSNOX-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.01, ALogP 6.3, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: UCEDKEMLFIDMJA-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 557.48, ALogP 7.01, HBA 6, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: QTMBBULSCLIQGT-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): FC(F)(F)c1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1Cl
InChIKey: LGCGYTIFFVJNEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.83, ALogP 5.61, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl
InChIKey: CLPYYDKRPOBAJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 429.83, ALogP 5.61, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): Clc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl
InChIKey: ISDSFZBSRDZQFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.28, ALogP 5.25, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1C(F)(F)F
InChIKey: RPXAVKZRWOMBEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.42, ALogP 5.27, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: ZUIGWVKXPZANDI-MJCUULBUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 439.64, ALogP 3.05, HBA 4, HBD 4, PSA 107.53, QED 0.46
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: LDOIFDPEQRPVBI-FYQPLNBISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 425.61, ALogP 2.8, HBA 4, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: RRIUEDKJQUUCSB-AANPDWTMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.67, ALogP 3.44, HBA 4, HBD 4, PSA 107.53, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
InChIKey: FIBJPCXODZVPBQ-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.57, ALogP 4.62, HBA 9, HBD 3, PSA 108.84, QED 0.45
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1O
InChIKey: WSQASCUSNKZRGM-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.59, ALogP 4.66, HBA 9, HBD 3, PSA 108.84, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2cccc(F)c2)C(C)(C)C)c1O
InChIKey: WEFKYMFEHYSMKG-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.55, ALogP 5.03, HBA 7, HBD 3, PSA 90.38, QED 0.46
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
InChIKey: WRHSNCBRDMVLKY-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.49, ALogP 4.15, HBA 8, HBD 3, PSA 103.52, QED 0.51
Compound (SMILES): COc1cc(Sc2c(C)cc(C)cc2C)ccc1C#N
InChIKey: YPJRESPHGOONFU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 283.4, ALogP 4.64, HBA 3, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): CCCSc1ccc(C#N)c(OC)c1
InChIKey: SYEDQZDHJDTUDG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 207.3, ALogP 3.07, HBA 3, HBD 0, PSA 33.02, QED 0.71
Compound (SMILES): CCCCSc1ccc(C#N)c(OC)c1
InChIKey: RUUKMZBJVWOJEZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 221.32, ALogP 3.46, HBA 3, HBD 0, PSA 33.02, QED 0.56
Compound (SMILES): COc1cc(SC(C)C)ccc1C#N
InChIKey: MIAOMCWVGGHYSA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 207.3, ALogP 3.07, HBA 3, HBD 0, PSA 33.02, QED 0.71
Compound (SMILES): COc1cc(SCC2CC2)ccc1C#N
InChIKey: KLTYCOFPIFASIE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 219.31, ALogP 3.07, HBA 3, HBD 0, PSA 33.02, QED 0.73
Compound (SMILES): COc1cc(SCC2CCC2)ccc1C#N
InChIKey: VLNPFRWDACXANC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 233.34, ALogP 3.46, HBA 3, HBD 0, PSA 33.02, QED 0.75
Compound (SMILES): COc1cc(SCCC(C)C)ccc1C#N
InChIKey: XWPLSLIGOKRGBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 235.35, ALogP 3.71, HBA 3, HBD 0, PSA 33.02, QED 0.73
Compound (SMILES): CCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CUMRETWHEPZEIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 245.27, ALogP 4.08, HBA 2, HBD 0, PSA 23.79, QED 0.75
Compound (SMILES): CCCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FQVZVSZPULBOJM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 259.3, ALogP 4.47, HBA 2, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): Cc1cc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)sc1-c1ccccc1Cl
InChIKey: KBMKEQNMFXTFMO-APWZRJJASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.99, ALogP 5.38, HBA 3, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1nc(-c2ccccc2Cl)c[nH]1
InChIKey: HTMFXDINJCEKDX-KDOFPFPSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.9, ALogP 3.74, HBA 3, HBD 1, PSA 52.23, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1nc(-c2ccccc2Cl)cn1C
InChIKey: LJRKONJQQURGCG-BEFAXECRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.93, ALogP 3.75, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1Cl
InChIKey: CERLNDRLDQEXDA-IAGOWNOFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.86, ALogP 3.02, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccccc1C#C[C@@H]1C[C@H](CN2CCCCC2)C(=O)N1C
InChIKey: DREIFUDPVGZIMM-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.44, ALogP 2.68, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-FYYLOGMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.1, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: WFTNHECJAZFTJB-DENIHFKCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by SPA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.09, ALogP 4.61, HBA 10, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cscn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: LYJHHXBOBVEKHY-YLJYHZDGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 597.12, ALogP 4.67, HBA 11, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)nc4)c3s2)C1)N1CCOCC1
InChIKey: NWRYHCNPTDKBAI-FYYLOGMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 574.64, ALogP 4.1, HBA 10, HBD 2, PSA 110.73, QED 0.33
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(Oc6ccccn6)cccc5c4)c3s2)C1)N1CCOCC1
InChIKey: IUDNEWGUEHBBOQ-ISKFKSNPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 592.68, ALogP 5.33, HBA 10, HBD 2, PSA 110.73, QED 0.26
Compound (SMILES): CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CC(=O)N(c6ccccc6)C5)cc4F)c3s2)c1
InChIKey: KHJCRDAQJTVGIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.64, ALogP 6.66, HBA 7, HBD 1, PSA 89.35, QED 0.24
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C)CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: GSESNHFRHOZYJR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 541.61, ALogP 6.01, HBA 7, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: OEUQPIPNLAICFE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): CCC(C)[C@H]1C(=O)Nc2ccc(N3CCC(NC(C)=O)C3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIKey: GLKQJMFNFORNFC-RXQDXVOQSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at human MrgX2 receptor
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 632.69, ALogP 5.91, HBA 6, HBD 3, PSA 108.36, QED 0.24
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: QDPMNNPASKMUCE-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.88, ALogP 3.85, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): COC(=O)[C@](C)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: ATLBWTISZKGUSO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.91, ALogP 3.94, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BUJFSGHBPYJFOP-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.93, ALogP 4.47, HBA 4, HBD 1, PSA 76.23, QED 0.47
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1
InChIKey: XFCBZLRZOYZTSH-GIPWTMENSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 439.87, ALogP 3.99, HBA 4, HBD 1, PSA 76.23, QED 0.62
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Br)c1
InChIKey: HTTQXFNNULAJHM-GIPWTMENSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.77, ALogP 4.61, HBA 4, HBD 1, PSA 76.23, QED 0.53
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccnc1
InChIKey: WWRWMFVFGCQTFC-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.65
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccn1
InChIKey: TWQMTZMVDLJNNX-WYRIXSBYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 422.87, ALogP 3.24, HBA 5, HBD 1, PSA 89.12, QED 0.65
Compound (SMILES): CN(C)c1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: IPFQNBHHJCPINI-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 1, PSA 92.09, QED 0.46
Compound (SMILES): Cc1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: QZUURSVVTAUZTJ-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): COC(=O)c1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1
InChIKey: ZEJSYWOLUBDLES-IPQOISQHSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 489.91, ALogP 4, HBA 7, HBD 1, PSA 115.15, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(c3nn[nH]n3)CC2)c(Cl)c1
InChIKey: QSAAXTJADFMFKY-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 552.95, ALogP 5.17, HBA 8, HBD 2, PSA 112.58, QED 0.33
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: JVKJRYOUUUPISP-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 536.53, ALogP 6.06, HBA 5, HBD 1, PSA 77.4, QED 0.21
Compound (SMILES): Cc1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1C(F)(F)F
InChIKey: GLODNFWHCDAVLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 409.42, ALogP 5.27, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4cccc(C(F)(F)F)c4)c12)CCCC3
InChIKey: SSSQUPDZJXCKSM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 373.37, ALogP 5.29, HBA 2, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4ccc(C(F)(F)F)cc4)c12)CCCC3
InChIKey: OMKNZICSDDEFFV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 373.37, ALogP 5.29, HBA 2, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): Cc1ccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)cc1
InChIKey: OCEQUHDUIXJPKS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.4, ALogP 4.58, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): O=C(O)c1cccc2c3c(n(Cc4c(F)cccc4C(F)(F)F)c12)CCCC3
InChIKey: JRFYEKCSUQLAGS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by fluorescence polarization assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 391.36, ALogP 5.42, HBA 2, HBD 1, PSA 42.23, QED 0.61
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: BAQVKFUOCGTGBI-VROINQGHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.7, ALogP 3.83, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: MWTCMQXTURNBFI-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by time resolved fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.67, ALogP 3.94, HBA 9, HBD 3, PSA 122.8, QED 0.3
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(C)=O)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: PXOJXTKZVIEYLV-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by time resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 579.71, ALogP 4.2, HBA 9, HBD 2, PSA 131.08, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: IWSFWGQTDDJZPR-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by time resolved fluorescence assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 609.74, ALogP 4.81, HBA 10, HBD 2, PSA 140.31, QED 0.27
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(C(=O)N(C)C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: FHQQNAHMJMQUKJ-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by time resolved fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 608.75, ALogP 4.33, HBA 9, HBD 2, PSA 134.32, QED 0.29
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: JHZWEYCWMPNVEC-DIVCQZSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by time resolved fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 609.78, ALogP 4.69, HBA 10, HBD 2, PSA 123.24, QED 0.22
Compound (SMILES): COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIKey: BJSZKHZJEOKFJO-DIVCQZSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by time resolved fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 591.76, ALogP 5.06, HBA 9, HBD 2, PSA 114.01, QED 0.26
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(C)co1
InChIKey: MJPRWHQXMDLDCM-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.49, ALogP 4.15, HBA 8, HBD 3, PSA 103.52, QED 0.51
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(F)c3)c2o1
InChIKey: DXEBREDQSQBFRD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.44, ALogP 5.04, HBA 7, HBD 1, PSA 118.12, QED 0.29
Compound (SMILES): COc1ccc(-c2cc([N+](=O)[O-])cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)cc1
InChIKey: ZDVIZIAAVKFZQO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.48, ALogP 4.91, HBA 8, HBD 1, PSA 127.35, QED 0.27
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccc(C#N)cc3)c2o1
InChIKey: YBRQTVAZFOIBMQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.46, ALogP 4.77, HBA 8, HBD 1, PSA 141.91, QED 0.28
Compound (SMILES): CC(C)Sc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QPFAGTVKCMQHRW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 245.27, ALogP 4.08, HBA 2, HBD 0, PSA 23.79, QED 0.73
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(C#N)c3)c2o1
InChIKey: OKGNJWICJWXHCX-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 454.49, ALogP 4.7, HBA 7, HBD 1, PSA 128.35, QED 0.42
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1
InChIKey: BCNAPHWOUDETDR-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 447.47, ALogP 4.97, HBA 6, HBD 1, PSA 104.56, QED 0.42
Compound (SMILES): Cc1cccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)cc2C)c1C(=O)N1Cc2ccccc2CC1CO
InChIKey: PKQWGZFPCGTPLJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 556.67, ALogP 6.03, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): Cc1cccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)cc2C)c1C(=O)N1Cc2ccccc2C[C@@H]1CO
InChIKey: PKQWGZFPCGTPLJ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 556.67, ALogP 6.03, HBA 5, HBD 1, PSA 78.67, QED 0.28