lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@@H]1CN[C@H](CO)C1
InChIKey: SKYAUASQUBDEOI-RYUDHWBXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.37, ALogP 1.28, HBA 7, HBD 4, PSA 109.22, QED 0.58
Compound (SMILES): COc1cc(Nc2nc(NC3CCCC[C@H]3N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: JMJSTGZRLYHCCI-GICMACPYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
InChIKey: RVIMFNLCTIXVKN-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): Cc1cc(C)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3ccnc3c2C(N)=O)c1
InChIKey: XAZBDQHARDGYFI-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.5, ALogP 2.87, HBA 7, HBD 4, PSA 123.36, QED 0.53
Compound (SMILES): COc1cc(Nc2nc(NC3CCCC[C@H]3N)n3nc(-c4cccc(O)c4)nc3c2C(N)=O)cc(OC)c1
InChIKey: JQVIBYQWWUOARA-FIWHBWSRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.58, ALogP 3.04, HBA 11, HBD 5, PSA 174.94, QED 0.23
Compound (SMILES): Fc1ccc(Nc2nccc(-c3nccs3)n2)cc1
InChIKey: DWHSYKZVXSEFKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 3.48, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(N4CCOCC4)ccc23)[nH]n1
InChIKey: YYPUQHOGGPATGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.44, ALogP 2.59, HBA 7, HBD 2, PSA 88.07, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)ccc3c(NCCCN)n2)cc1
InChIKey: DYLGUOXCGZZUSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.48, ALogP 4.73, HBA 5, HBD 2, PSA 73.06, QED 0.45
Compound (SMILES): COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-NHCUHLMSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): Cc1cc(Nc2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: DFYXAPVQNGLJHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.8, ALogP 3.81, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1
InChIKey: BPFTXGAARBAJDP-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.41, ALogP 3.91, HBA 5, HBD 4, PSA 131.11, QED 0.39
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2cccc3ccccc23)cc1
InChIKey: PIVNGXBEHZASHC-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.42, ALogP 3.23, HBA 5, HBD 4, PSA 131.11, QED 0.37
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: NOERNAQPKCFUKL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 470.46, ALogP 3.74, HBA 5, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: DNCXGWCKTFMSJI-ZWKOTPCHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.55, ALogP 4.18, HBA 8, HBD 1, PSA 112.57, QED 0.56
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: QQIZZZZYZWSQLD-DLBZAZTESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 481.55, ALogP 3.89, HBA 9, HBD 2, PSA 132.8, QED 0.52
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1
InChIKey: SFUOPNLOTSTSRR-UONOGXRCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.44, ALogP 2.24, HBA 8, HBD 3, PSA 115.29, QED 0.58
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1
InChIKey: NSBNFOWYPJTLFF-LSDHHAIUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.44, ALogP 2.54, HBA 7, HBD 2, PSA 95.06, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RCLIGFJETBEUTM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 527.89, ALogP 6.84, HBA 5, HBD 3, PSA 105.24, QED 0.25
Compound (SMILES): COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: JMJSTGZRLYHCCI-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(NCCN)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: NBGQQTFVANZDGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.39, ALogP 0.35, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: JMJSTGZRLYHCCI-CABCVRRESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(NC3CCCC[C@H]3N)n3nc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: TWVCUFIYAWGOQQ-AAFJCEBUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 440.51, ALogP 1.97, HBA 10, HBD 4, PSA 154.71, QED 0.43
Compound (SMILES): COCc1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1
InChIKey: OWOZPEZKOZDVPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.39, ALogP 2.9, HBA 6, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): CSc1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1
InChIKey: SFPSMNFXHNJPKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.43, ALogP 3.47, HBA 6, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): Cc1ccc(C)c(Nc2nccc(-c3nccs3)n2)c1
InChIKey: WPPTYGSKZRVJSC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1ccccc1-c1ccc(CCOc2ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIKey: WLWWQFLRNKBLQM-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 484.49, ALogP 4.05, HBA 5, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3Cl)cc2)cc1
InChIKey: PZYBHVNEGCWQOZ-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 504.91, ALogP 4.39, HBA 5, HBD 4, PSA 131.11, QED 0.3
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3C#N)cc2)cc1
InChIKey: BTUGHBMTIVGDKM-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.47, ALogP 3.61, HBA 6, HBD 4, PSA 154.9, QED 0.31
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2cccc(-c3ccccc3)c2)cc1
InChIKey: HNUMNOXATVCULK-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.46, ALogP 3.74, HBA 5, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: TXFZSDIRXYGOOU-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 484.49, ALogP 4.13, HBA 5, HBD 4, PSA 131.11, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: XGFCNYXSOCFJIR-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 498.52, ALogP 4.52, HBA 5, HBD 4, PSA 131.11, QED 0.21
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: YWXALJUJDPVVHS-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 493.5, ALogP 4.65, HBA 5, HBD 4, PSA 130.69, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: KVYQKSXTMZHEPB-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 479.47, ALogP 4.61, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): CC(C)C[C@H](C(=O)O)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: CUHGPASOBZRQFT-TUMTZTIRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.8995 nM (pChEMBL 9.050000190734863)
Descriptors: MW 562.72, ALogP 5.06, HBA 5, HBD 1, PSA 77.92, QED 0.39
Compound (SMILES): CC(C)C[C@H](C(=O)O)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: LGMKPRIBFIJWTC-TUMTZTIRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.7998 nM (pChEMBL 9.100000381469727)
Descriptors: MW 530.73, ALogP 6.37, HBA 4, HBD 1, PSA 43.78, QED 0.34
Compound (SMILES): O=C(O)[C@@H](CC1CCCCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: DDFIOPXESZZFRO-AVXDPSIRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.2999 nM (pChEMBL 9.520000457763672)
Descriptors: MW 570.74, ALogP 7.55, HBA 3, HBD 1, PSA 43.78, QED 0.3
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(OCCO)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: MDYZZYWYELTBFK-SSMLTGEISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 3.698 nM (pChEMBL 8.430000305175781)
Descriptors: MW 570.72, ALogP 5.48, HBA 5, HBD 2, PSA 73.24, QED 0.31
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CCN3CCCC3)n2)cc1
InChIKey: YRVHWRSOZONPGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 331.44, ALogP 3.24, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)C[C@H]1CO
InChIKey: LIDZEPDSSZLIPH-CVEARBPZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.49, ALogP 3.22, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C[C@H]1CO
InChIKey: XTBKOSKTJJXBTP-CABCVRRESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.49, ALogP 2.93, HBA 8, HBD 3, PSA 126.73, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@H]1CN[C@H](CO)C1
InChIKey: CBMZHRLWBJZWAP-QWHCGFSZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.37, ALogP 1.58, HBA 6, HBD 3, PSA 88.99, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CN[C@H](CO)C1
InChIKey: SKYAUASQUBDEOI-NWDGAFQWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.37, ALogP 1.28, HBA 7, HBD 4, PSA 109.22, QED 0.58
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OC)cc2)ccn1
InChIKey: KIOVCLSDHDCZEJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 508.88, ALogP 5.95, HBA 5, HBD 3, PSA 101.58, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PWSMWNUMZALGIA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 612.01, ALogP 7.28, HBA 6, HBD 3, PSA 104.82, QED 0.2
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1
InChIKey: NNTFXEFBXICKQK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 569.97, ALogP 7.51, HBA 5, HBD 3, PSA 95.59, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
InChIKey: NGFSLUIJVFWOSO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.36, ALogP 4.53, HBA 4, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): COC(=O)CCC/C=C(/c1cc(C)c2onc(OC)c2c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: WAPWHHZECGQMDY-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) (rCdG) homopolymer template primer
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.49, ALogP 4.67, HBA 8, HBD 0, PSA 96.7, QED 0.3
Compound (SMILES): COC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2cc(C)c3onc(OC)c3c2)cc(C)c1OC
InChIKey: QETQHVAOQHNEDW-GXHLCREISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) (rCdG) homopolymer template primer
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.52, ALogP 4.52, HBA 8, HBD 0, PSA 100.33, QED 0.43
Compound (SMILES): COC(=O)c1cc(/C(=C/CCN2CCOC2=O)c2cc(C)c3onc(OC)c3c2)cc(C)c1OC
InChIKey: QETQHVAOQHNEDW-FBCYGCLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) (rCdG) homopolymer template primer
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 480.52, ALogP 4.52, HBA 8, HBD 0, PSA 100.33, QED 0.43
Compound (SMILES): Cc1cc(C)cc(Nc2nc(N[C@H](CN)c3ccccc3)n3ccnc3c2C(N)=O)c1
InChIKey: RBQAJBVZEDAVEU-GOSISDBHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.5, ALogP 3.3, HBA 7, HBD 4, PSA 123.36, QED 0.37
Compound (SMILES): Cc1cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)cc(C(F)(F)F)c1
InChIKey: ITMOBXZLVLXOOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.42, ALogP 4.51, HBA 6, HBD 2, PSA 70.93, QED 0.67
Compound (SMILES): NCCNc1ncc(C(N)=O)c(Nc2cccc(Br)c2)n1
InChIKey: LCHFUEDOARMXDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 351.21, ALogP 1.45, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): OCCCOc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: UNGHXZVJQQABCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.39, ALogP 4.12, HBA 7, HBD 2, PSA 80.16, QED 0.58
Compound (SMILES): Cc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1
InChIKey: VBXCDJBVXOKGRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 286.34, ALogP 1, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(OCCN(C)C)ccc23)n[nH]1
InChIKey: KGSNARVAVMIJIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 370.46, ALogP 2.69, HBA 7, HBD 2, PSA 88.07, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccccc1COc1ccc(Nc2nccc(-c3nccs3)n2)cc1
InChIKey: VVAIQDVTOOPTNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.44, ALogP 4.83, HBA 8, HBD 1, PSA 103.07, QED 0.35
Compound (SMILES): COC(=O)c1ccc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)cc1
InChIKey: VBYMJVIYBKLGQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.48, ALogP 4.71, HBA 8, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): c1cc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)ccn1
InChIKey: ADFPRULIUQMSGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.43, ALogP 4.32, HBA 7, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): c1cc(-c2nccs2)nc(Nc2ccc(OCC3CCCCC3)cc2)n1
InChIKey: JERCBOYPHMUUDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.49, ALogP 5.3, HBA 6, HBD 1, PSA 59.93, QED 0.64
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCc3ccccc3)cc2)c[nH]1
InChIKey: GTROXDSLWCVOIS-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.46, ALogP 3.76, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCCc3ccccc3)cc2)c[nH]1
InChIKey: MJFHVHNIHASYLI-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.48, ALogP 4.15, HBA 5, HBD 4, PSA 130.69, QED 0.24
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PPHVBIYZGFXZSA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.89, ALogP 4.13, HBA 4, HBD 3, PSA 98.18, QED 0.43
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2c(Cl)cccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LJYUVBYMIPFMRT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IHQRPLHGBMKDCU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.88, ALogP 4.27, HBA 4, HBD 3, PSA 98.18, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 451.91, ALogP 4.14, HBA 5, HBD 3, PSA 107.41, QED 0.39
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: RJXJUTUCDWNMMO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 467.98, ALogP 4.85, HBA 5, HBD 3, PSA 98.18, QED 0.27
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HYPPABYEHFZYGO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.98, ALogP 3.53, HBA 6, HBD 3, PSA 132.32, QED 0.35
Compound (SMILES): CC(C)C[C@H](C(=O)O)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: FVTAFOSCFIQSHW-TUMTZTIRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 548.67, ALogP 6.76, HBA 3, HBD 1, PSA 43.78, QED 0.32
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIKey: OTLSHAWTFXPHJG-AARCXHMLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 540.75, ALogP 5.93, HBA 4, HBD 2, PSA 72.46, QED 0.35
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3csc(Cc4ccccc4)n3)CC2)[C@@H](c2ccccc2)C1
InChIKey: HSGMOZQNCPRWOD-AARCXHMLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 557.8, ALogP 6.66, HBA 5, HBD 1, PSA 56.67, QED 0.32
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ncc(Cc4ccccc4)o3)CC2)[C@@H](c2ccccc2)C1
InChIKey: RLWWCATZTPAPKW-JIZBBPSKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 541.74, ALogP 6.19, HBA 5, HBD 1, PSA 69.81, QED 0.35
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
InChIKey: RRGOFRYRKFCNKT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.45, ALogP 5.82, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): COc1c(Cl)cccc1NC(=O)Nc1ccc(Oc2ccncc2)cc1
InChIKey: HLIMAMBUTUIINF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 369.81, ALogP 5.18, HBA 4, HBD 2, PSA 72.48, QED 0.65
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(Oc2ccncc2)cc1
InChIKey: BDFVFXDSPFBGPE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.36, ALogP 4.43, HBA 6, HBD 2, PSA 115.62, QED 0.48
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)cc1
InChIKey: IABHYLDYETUPOI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.43, ALogP 5.42, HBA 5, HBD 2, PSA 85.62, QED 0.62
Compound (SMILES): COC(=O)c1cc(/C(=C/CCN2CCOC2=O)c2cc(C)c3onc(OC)c3c2)cc(Cl)c1OC
InChIKey: AJRRTXQYKKWRDI-UBKPWBPPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) (rCdG) homopolymer template primer
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 500.94, ALogP 4.87, HBA 8, HBD 0, PSA 100.33, QED 0.4
Compound (SMILES): COc1noc2c(C)cc(C(=CCCN3CCOC3=O)c3cc(C)c4onc(OC)c4c3)cc12
InChIKey: KQTPPDXXSDECOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) (rCdG) homopolymer template primer
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.49, ALogP 4.88, HBA 8, HBD 0, PSA 100.06, QED 0.38
Compound (SMILES): COc1noc2c(C)cc(/C(=C\CCN3CCOC3=O)c3cc(C)c4oc(=O)n(C)c4c3)cc12
InChIKey: NLBCHCTUMJKBDJ-NGYBGAFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) (rCdG) homopolymer template primer
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 463.49, ALogP 4.17, HBA 8, HBD 0, PSA 99.94, QED 0.42
Compound (SMILES): COc1noc2c(C)cc(/C(=C\CCN3CCOC3=O)c3cccc(C#N)c3)cc12
InChIKey: PHAMPASFNISRDD-GXHLCREISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) (rCdG) homopolymer template primer
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 403.44, ALogP 4.29, HBA 6, HBD 0, PSA 88.59, QED 0.61
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)c1
InChIKey: QIYHYLDEYCTUSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 340.45, ALogP 3.8, HBA 6, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: FQNFLNSVHWCZML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): COc1cc(Nc2nc(NCc3ccncc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: SWHSEMWBYSTBAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.45, ALogP 2.6, HBA 9, HBD 3, PSA 128.69, QED 0.4
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(O)ccc23)n[nH]1
InChIKey: DCYWTIDCLZTFNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.33, ALogP 2.46, HBA 6, HBD 3, PSA 95.83, QED 0.69
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(OCCCS(=O)(=O)N(C)C)ccc23)n[nH]1
InChIKey: OTTIXMYFQKXOJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.55, ALogP 2.41, HBA 8, HBD 2, PSA 122.21, QED 0.48
Compound (SMILES): CCc1cc(NCC(C)(C)N)n2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c2n1
InChIKey: MXBZWZIIBVCRTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 427.51, ALogP 2.3, HBA 9, HBD 4, PSA 141.82, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)o1
InChIKey: DSLGGWUUDXOOTH-DEDYPNTBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.53, ALogP 5.13, HBA 6, HBD 0, PSA 59.75, QED 0.31
Compound (SMILES): CCSc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: QOTJWMOUCVZFKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 482.01, ALogP 5.24, HBA 5, HBD 3, PSA 98.18, QED 0.24
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NTATYANFBIDWNW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.92, ALogP 4.19, HBA 5, HBD 3, PSA 98.18, QED 0.42
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=N)N(C)C)cc1
InChIKey: CTFBBTHVZUPXPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 486.36, ALogP 4.79, HBA 5, HBD 3, PSA 107.41, QED 0.34
Compound (SMILES): CCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=N)N(C)C)cc1
InChIKey: XUBLMPPIAJVFTL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 500.39, ALogP 5.18, HBA 5, HBD 3, PSA 107.41, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=N)N(C)C)cc2)nc1
InChIKey: RTBYNMZYKYKJCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.92, ALogP 4.43, HBA 4, HBD 3, PSA 98.18, QED 0.41
Compound (SMILES): C#Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=N)N(C)C)cc2)nc1
InChIKey: VVQADOBQCCCLRJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.91, ALogP 4.11, HBA 4, HBD 3, PSA 98.18, QED 0.31
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)nc2)cc1
InChIKey: NKBNQXYTCGESSO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.29
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ATMGNIRMUVUISU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 455.35, ALogP 5.38, HBA 3, HBD 3, PSA 85.29, QED 0.36
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIKey: FSIBUKMTKYVVLL-PVTPYKNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.69, ALogP 5, HBA 4, HBD 2, PSA 72.46, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2ccccc2)C1
InChIKey: RNPPRRQXTVGBHF-PVTPYKNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 501.67, ALogP 5.27, HBA 5, HBD 1, PSA 69.81, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIKey: SGVAGNDDAYRYKV-PVTPYKNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 517.74, ALogP 5.74, HBA 5, HBD 1, PSA 56.67, QED 0.39
Compound (SMILES): CSc1nc(NC2CC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: VFNPBGNFXDPYGR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.89, ALogP 4.1, HBA 6, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2CC(CO)CO
InChIKey: MQNOVNPJEZYMAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.35, ALogP 1.28, HBA 6, HBD 3, PSA 97.19, QED 0.66
Compound (SMILES): CCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc([N+](=O)[O-])cc2)O1
InChIKey: MPTDFBGZBJDDLK-ZNMIVQPWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.4, ALogP 3.32, HBA 5, HBD 1, PSA 72.6, QED 0.67
Compound (SMILES): C[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc([N+](=O)[O-])cc2)C1
InChIKey: AININMBFVYBCEE-MJBXVCDLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 2.78, HBA 6, HBD 1, PSA 96.39, QED 0.52
Compound (SMILES): CCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc(F)cc2)O1
InChIKey: FECQFEVAJTTZDO-ZNMIVQPWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 284.4, ALogP 3.55, HBA 3, HBD 1, PSA 29.46, QED 0.92
Compound (SMILES): C[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc(F)cc2)C1
InChIKey: HWEZADQPZOJSED-MJBXVCDLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.35, ALogP 3.01, HBA 4, HBD 1, PSA 53.25, QED 0.87
Compound (SMILES): CCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc(Cl)cc2)O1
InChIKey: NBAVADMYANAFPV-ZNMIVQPWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.85, ALogP 4.06, HBA 3, HBD 1, PSA 29.46, QED 0.91
Compound (SMILES): CCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc(Br)cc2)O1
InChIKey: DDRDTFVBIXPAIT-ZNMIVQPWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.3, ALogP 4.17, HBA 3, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): COc1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: GTLGWGAOULWRJX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.43, ALogP 5.42, HBA 5, HBD 2, PSA 85.62, QED 0.62
Compound (SMILES): CC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: HBINDZKYPWDLAO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.44, ALogP 5.61, HBA 5, HBD 2, PSA 93.46, QED 0.55
Compound (SMILES): Cc1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: SKYUNLNJZAVDGI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.43, ALogP 5.72, HBA 4, HBD 2, PSA 76.39, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)cc1
InChIKey: NXKWBJJZBYCQLE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.46, ALogP 4.77, HBA 5, HBD 3, PSA 105.49, QED 0.56
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](C=C(C)C)(C2=O)C1(C)C
InChIKey: ZORHVMBFUFOBNB-JPBRBXQBSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain by spectrofluorimetry
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 488.67, ALogP 7.53, HBA 4, HBD 1, PSA 71.44, QED 0.19
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@H](C2=O)C1(C)C
InChIKey: LFVUBPRPIUMLNH-PGKWVRKKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G by spectrofluorimetry
Measurement: IC50 = 97600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 434.58, ALogP 6.19, HBA 4, HBD 1, PSA 71.44, QED 0.25
Compound (SMILES): NCCCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: FXFUDZRQTGOJSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.36, ALogP 2.49, HBA 6, HBD 4, PSA 118.95, QED 0.53
Compound (SMILES): CCc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1
InChIKey: JDQNHTVXBDXOQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 300.37, ALogP 1.25, HBA 6, HBD 4, PSA 118.95, QED 0.61
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)cs3)n2)c1
InChIKey: IUVDZGOUQXJDQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1
InChIKey: OGNMTHFRYMWMLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 302.34, ALogP 0.7, HBA 7, HBD 4, PSA 128.18, QED 0.59
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(S(C)(=O)=O)ccc23)n[nH]1
InChIKey: OBZDHAOQBXMXPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 361.43, ALogP 2.16, HBA 7, HBD 2, PSA 109.74, QED 0.74
Compound (SMILES): Cc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: DHWRQBVDKMGQGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.25, ALogP 2.65, HBA 4, HBD 2, PSA 80.9, QED 0.91
Compound (SMILES): C#Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1
InChIKey: HXWYZWCMIBETEK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444.92, ALogP 4.71, HBA 3, HBD 3, PSA 85.29, QED 0.3
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)s2)cc1
InChIKey: KFYNEZNDLPCDMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.37, ALogP 5.45, HBA 4, HBD 3, PSA 85.29, QED 0.35
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1F
InChIKey: RFGCCMAUSNBICP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.32, ALogP 4.92, HBA 4, HBD 3, PSA 98.18, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)ccc1C(=N)N(C)C
InChIKey: NOONGCVJNDKGBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.36, ALogP 4.79, HBA 5, HBD 3, PSA 107.41, QED 0.34
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCCC2)c1
InChIKey: GDLOFIAJCMVIPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.44, ALogP 5.38, HBA 5, HBD 3, PSA 101.42, QED 0.3
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIKey: UUQGJUFZXHHWRQ-FRXPANAUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.2301 nM (pChEMBL 9.640000343322754)
Descriptors: MW 543.78, ALogP 6.27, HBA 5, HBD 1, PSA 56.67, QED 0.33
Compound (SMILES): CCc1nc(Cc2ccccc2)[nH]c1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIKey: LVGIIMUKRFZJRI-XAGDYJCDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.5702 nM (pChEMBL 9.239999771118164)
Descriptors: MW 554.78, ALogP 6.1, HBA 4, HBD 2, PSA 72.46, QED 0.3
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2ccccc2)C1
InChIKey: YMDOMKSTYDVLJM-ZGIBFIJWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.5998 nM (pChEMBL 9.220000267028809)
Descriptors: MW 561.17, ALogP 6.19, HBA 4, HBD 2, PSA 72.46, QED 0.31
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN4CCC(O)CC4)cc3)c3ncnc(N)c23)c1
InChIKey: WUPXZZWTHIZICK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.55, ALogP 3.68, HBA 7, HBD 2, PSA 89.43, QED 0.47