lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)NC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: RNXGTSBASNJDAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 562.43, ALogP 6.46, HBA 2, HBD 2, PSA 58.2, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NC(Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: IPULHDXWPUAVBP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 3.27, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)NC(CCc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MDVGMAPEPUWGRF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 9319 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.5, ALogP 3.66, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CCCN(CCC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: ACLRMEGZKLFCJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP accumulation incubated for 45 mins by TR-FRET method based LANCE cAMP assay
Measurement: EC50 = 28.33 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.62, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): CCCCN(CCCC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: QTZWTHJJQQMEJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.67, ALogP 5.81, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: SYMRBWZZAMFPMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 553.71, ALogP 6.61, HBA 3, HBD 2, PSA 61.44, QED 0.17
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N2CCCC2)cc1
InChIKey: DCQCBJYZWOJKND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.55, ALogP 4, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1
InChIKey: YEGILKGBPDUDEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.58, ALogP 4.39, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: CQRIQWVKILCUSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.33, ALogP 4.71, HBA 2, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1F
InChIKey: RCLGPFNCFGXRAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 445.32, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: CQEZKSYATCZPLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.32, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: NQQRRINIHNBRSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 461.78, ALogP 5.36, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: MXWZUJXAWDMVOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 392.89, ALogP 4.06, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(Br)cc1
InChIKey: LWOMWSOFFUKQIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 437.34, ALogP 4.17, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: ATLRMJMTXFCOHV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 372.47, ALogP 3.71, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CC(C)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: NVAPTGCRXPIJOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.52, ALogP 4.53, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): COc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: YJSDMQHDAOUJBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 388.47, ALogP 3.41, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CCOc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: ZUCAPCTVVWSEMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.49, ALogP 3.8, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: NNCRYURHEOSSRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 416.52, ALogP 4.19, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccccc1C(F)(F)F
InChIKey: MUMXUOKYRYERGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 426.44, ALogP 4.42, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: UMAINBPASNFACL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.44, ALogP 4.42, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: PPCOQGNQTQFSOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.44, ALogP 3.31, HBA 4, HBD 2, PSA 101.34, QED 0.34
Compound (SMILES): Nc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: VRJVCLURGZIYEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.46, ALogP 2.99, HBA 3, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: UBCZXHSQAKQJEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.56, ALogP 4.25, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccccc1
InChIKey: BLMSVQVXIBYJRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 9930 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 3.4, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccccc1F
InChIKey: IXQAIJCQRUTMJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 35330 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.43, ALogP 3.54, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1cccc(F)c1
InChIKey: GPUUWLCYUWBGED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 12670 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.43, ALogP 3.54, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(F)cc1
InChIKey: NWECLCOMCMJAPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.43, ALogP 3.54, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: XZLHEBHGANHBEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.51, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JZNFZZDIRLOPSF-QCQNKTHFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kappaB signaling after 24 hrs by luminescence based luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2138.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: XXGMUKWFMDIDOK-DIRYHJNDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kappaB signaling after 24 hrs by luminescence based luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 2495.02
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCN(CCN)CC5)C4)c4ncnc(N)c34)c2)cc1
InChIKey: KFLRDJSBPGBGOL-JLRXKOEZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in presence of 50 uM ATP
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 650.83, ALogP 3.75, HBA 10, HBD 3, PSA 151.53, QED 0.22
Compound (SMILES): C#CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: MMTIMKJVYCMIOF-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before anti-CD3 antibody challenge by Western blotting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.6, ALogP 4.25, HBA 7, HBD 2, PSA 119.03, QED 0.39
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: MRNHXLHNNVWIFD-XMMPIXPASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.63, ALogP 4.64, HBA 7, HBD 2, PSA 119.03, QED 0.37
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C#N)C4)c4ncnc(N)c34)c2)cc1
InChIKey: KBQSLBVBVPVHBT-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.58, ALogP 4.57, HBA 8, HBD 2, PSA 125.75, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnc32)C1
InChIKey: ZDTBVPXHUPZUQP-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 481.56, ALogP 3.36, HBA 7, HBD 2, PSA 119.03, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnc32)C1
InChIKey: WCJJYNNSTKKWED-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.55, ALogP 3.19, HBA 7, HBD 2, PSA 119.03, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: AGCOTLUKGDXIHE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 495.59, ALogP 3.66, HBA 7, HBD 2, PSA 119.03, QED 0.39
Compound (SMILES): CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: VCAGNTXJCNPFRW-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.58, ALogP 3.5, HBA 7, HBD 2, PSA 119.03, QED 0.45
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GLJLGEAWRQBSGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.61, ALogP 4.8, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: SCGQWPKEVZPZBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 497.6, ALogP 4.63, HBA 7, HBD 2, PSA 119.03, QED 0.41
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1
InChIKey: RMAUIYTVKFMOGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in presence of 50 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 523.64, ALogP 4.97, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1
InChIKey: ZPWFREDSHPFKDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 = 53650 nM (pChEMBL 4.269999980926514)
Descriptors: MW 511.63, ALogP 4.81, HBA 7, HBD 2, PSA 119.03, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: YUUSSURKIYQFOE-XMMPIXPASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 525.66, ALogP 4.49, HBA 7, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(S(C)(=O)=O)cc3)c3c(N)ncnc32)C1
InChIKey: QHKLHJDJTVHTPJ-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 1.83, HBA 8, HBD 1, PSA 124.07, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(S(C)(=O)=O)c3)c3c(N)ncnc32)C1
InChIKey: MWEDOQAZWAIPIK-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 1.83, HBA 8, HBD 1, PSA 124.07, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)c3c(N)ncnc32)C1
InChIKey: KLOXTILKBDECKI-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.53, ALogP 4.7, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c3c(N)ncnc32)C1
InChIKey: CUTCARLWVXWMNC-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.53, ALogP 4.7, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(OC)cc4)c3)c3c(N)ncnc32)C1
InChIKey: CIDQZVZVLUPTEZ-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.56, ALogP 3.69, HBA 8, HBD 2, PSA 128.26, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4cccc(OC)c4)c3)c3c(N)ncnc32)C1
InChIKey: GQGITJDQUMLZBE-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.56, ALogP 3.69, HBA 8, HBD 2, PSA 128.26, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)c3c(N)ncnc32)C1
InChIKey: NRCOKUSETUKGNA-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.52, ALogP 3.82, HBA 7, HBD 2, PSA 119.03, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)c(F)c4)c3)c3c(N)ncnc32)C1
InChIKey: UTKCVGADNHOGJJ-GOSISDBHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 503.51, ALogP 3.96, HBA 7, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4cc(F)cc(F)c4)c3)c3c(N)ncnc32)C1
InChIKey: DJOSUSPQHKXTIT-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 503.51, ALogP 3.96, HBA 7, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)cc4F)c3)c3c(N)ncnc32)C1
InChIKey: HPGPMRSQYNBPDN-GOSISDBHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 503.51, ALogP 3.96, HBA 7, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)cn4)c3)c3c(N)ncnc32)C1
InChIKey: XTVUISIFVSRCKA-GOSISDBHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 486.51, ALogP 3.21, HBA 8, HBD 2, PSA 131.92, QED 0.41
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C)cn4)c3)c3c(N)ncnc32)C1
InChIKey: JVZURTTYRACEAM-LJQANCHMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.55, ALogP 3.38, HBA 8, HBD 2, PSA 131.92, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GLJLGEAWRQBSGD-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.61, ALogP 4.8, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1
InChIKey: CGJVMKJGKFEHTL-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.64, ALogP 5.11, HBA 7, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: SJJNZHHGZMUFIM-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 537.67, ALogP 4.65, HBA 7, HBD 2, PSA 119.03, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3)c3c(N)ncnc32)C1
InChIKey: NXUYDVIILRPDTM-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.56, ALogP 4.37, HBA 7, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C#N)cc4)c3)c3c(N)ncnc32)C1
InChIKey: CAUULLGPZQNYLT-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 506.57, ALogP 3.23, HBA 8, HBD 2, PSA 142.82, QED 0.38
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(F)(F)F)nc4)c3)c3c(N)ncnc32)C1
InChIKey: UAUHRXURJVXAHN-LJQANCHMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 550.55, ALogP 3.77, HBA 8, HBD 2, PSA 131.92, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(F)cc4)c3)c3c(N)ncnc32)C1
InChIKey: FFACMTVBFGLTPK-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 499.55, ALogP 3.49, HBA 7, HBD 2, PSA 119.03, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(OC)cc4)c3)c3c(N)ncnc32)C1
InChIKey: INYMIGAMZIOJIR-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 511.59, ALogP 3.36, HBA 8, HBD 2, PSA 128.26, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCCc4ccc(F)cc4)c3)c3c(N)ncnc32)C1
InChIKey: JPSPTTRNCXPGQE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 513.58, ALogP 3.54, HBA 7, HBD 2, PSA 119.03, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NC4CCCCC4)c3)c3c(N)ncnc32)C1
InChIKey: IYVDPYSGRWZRRH-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.58, ALogP 3.49, HBA 7, HBD 2, PSA 119.03, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NC(CC)CC)c3)c3c(N)ncnc32)C1
InChIKey: DNBJJRYSPWOTLC-LJQANCHMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.57, ALogP 3.34, HBA 7, HBD 2, PSA 119.03, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCC(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: RVWBXXGCDNQYPA-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 36220 nM (pChEMBL 4.440000057220459)
Descriptors: MW 473.46, ALogP 2.72, HBA 7, HBD 2, PSA 119.03, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GLJLGEAWRQBSGD-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 antibody challenge
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.61, ALogP 4.8, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)N(C)c4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: KQHAFLGEEGGMGZ-XMMPIXPASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.64, ALogP 4.83, HBA 7, HBD 1, PSA 110.24, QED 0.36
Compound (SMILES): C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: UVGDWWAPGZJHQN-PTGVWUEVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.64, ALogP 5.19, HBA 7, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): C=C(C)C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GDSKXDWCXDTSMQ-XMMPIXPASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.64, ALogP 5.19, HBA 7, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): CC(C)=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: CJPZYUOPELVRCD-RUZDIDTESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.67, ALogP 5.58, HBA 7, HBD 2, PSA 119.03, QED 0.31
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CO)C4)c4ncnc(N)c34)c2)cc1
InChIKey: ACRZEZPOWOUNHF-ZHMUPQBKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 539.64, ALogP 4.16, HBA 8, HBD 3, PSA 139.26, QED 0.3
Compound (SMILES): CNC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: PQYJWNQBPIODIS-VIDGFWFCSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 552.68, ALogP 4.39, HBA 8, HBD 3, PSA 131.06, QED 0.28
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCNCC5)C4)c4ncnc(N)c34)c2)cc1
InChIKey: LPJKMUHMDOACCC-LZABFTAWSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 607.76, ALogP 4.08, HBA 9, HBD 3, PSA 134.3, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OC(F)(F)F)cc3)c3c(N)ncnc32)C1
InChIKey: ZMBSAKQLOAAWCL-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 21417 nM (pChEMBL 4.670000076293945)
Descriptors: MW 432.41, ALogP 3.32, HBA 7, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(OC(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: WUKALNWRWWDHBY-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 6645 nM (pChEMBL 5.179999828338623)
Descriptors: MW 432.41, ALogP 3.32, HBA 7, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OC)c(OC)c3)c3c(N)ncnc32)C1
InChIKey: MHMHSPDODBTVFZ-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 21321 nM (pChEMBL 4.670000076293945)
Descriptors: MW 408.46, ALogP 2.44, HBA 8, HBD 1, PSA 108.39, QED 0.65
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4c(c3)OCCO4)c3c(N)ncnc32)C1
InChIKey: AIBJTQJVGMEJLV-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 8341 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.45, ALogP 2.2, HBA 8, HBD 1, PSA 108.39, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CO)cc3)c3c(N)ncnc32)C1
InChIKey: HMBUZXHTJGPTCM-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 378.44, ALogP 1.92, HBA 7, HBD 2, PSA 110.16, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OC)nc3)c3c(N)ncnc32)C1
InChIKey: FTQVYQSJYBIQES-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 22930 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.42, ALogP 1.83, HBA 8, HBD 1, PSA 112.05, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC)nc3)c3c(N)ncnc32)C1
InChIKey: VSEVYPXIWSNNPK-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 10324 nM (pChEMBL 4.989999771118164)
Descriptors: MW 378.44, ALogP 1.86, HBA 8, HBD 2, PSA 114.85, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cncnc3)c3c(N)ncnc32)C1
InChIKey: KTUNDQUXLIGLBC-GFCCVEGCSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 10068 nM (pChEMBL 5)
Descriptors: MW 350.39, ALogP 1.21, HBA 8, HBD 1, PSA 115.71, QED 0.71
Compound (SMILES): CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCN[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ANBMWDXJKGAOJB-SDBIROSVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1403.82
Compound (SMILES): CC(=O)CCCCCCCCN[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DYZQGMRMIGDHBE-YFWBWJTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1163.61
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-OZKMNFSDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1051.39
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: QKXIYITZZUBQFY-XTZJLTRESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 915.12, ALogP -6.24, HBA 14, HBD 20, PSA 495.89, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: FBWSKBCXJHRWQC-OLDNPOFQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of human recombinant furin expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 7.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 932.05, ALogP -6.19, HBA 15, HBD 19, PSA 508.59, QED 0.02
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1F
InChIKey: HSALPTZHVKEDOV-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.41, ALogP 2.66, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc(F)c1
InChIKey: BLOYCIJJVGNWOB-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.41, ALogP 2.66, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(F)cc1
InChIKey: OQFNODATXJBYQO-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.41, ALogP 2.66, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1Cl
InChIKey: LHDIBSOURPEVKN-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.87, ALogP 3.17, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc(Cl)c1
InChIKey: IPFZKDYPXYBFPN-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.87, ALogP 3.17, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)cc1
InChIKey: GMCFDFMIXXOVSH-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.87, ALogP 3.17, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1
InChIKey: IJYFQAUVWBRZIV-LEWJYISDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.49, ALogP 2.58, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1
InChIKey: IKXYPVOSZVQOPI-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.45, ALogP 2.53, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)cc1
InChIKey: QSBXVFFIYCXAMA-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.42, ALogP 2.22, HBA 4, HBD 2, PSA 65.46, QED 0.9
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(CO)cc1
InChIKey: ZQKHERNWUMQFTD-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.45, ALogP 2.01, HBA 4, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)c(F)c1
InChIKey: RWGCYZQZMFBNFU-PKOBYXMFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.41, ALogP 2.36, HBA 4, HBD 2, PSA 65.46, QED 0.88
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: BAFBQYNOMPRHPB-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.31, ALogP 3.82, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: VWRPUTHGEXQRJZ-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.31, ALogP 3.82, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(F)c1
InChIKey: FZZUWACJRQRLAZ-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.43, ALogP 2.8, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2c(c1)OCCO2
InChIKey: DEEMEUSWISNMSM-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.46, ALogP 2.29, HBA 5, HBD 1, PSA 63.69, QED 0.88
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccnc1
InChIKey: XJLDXCLTUUUPIQ-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.41, ALogP 1.91, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1
InChIKey: ZWCVNJVVVNDHTO-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.41, ALogP 1.91, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccncc1
InChIKey: JKXKWTHSBZEWKL-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.41, ALogP 1.91, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ncccc1Cl
InChIKey: CCMFLWYZPJPINP-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.86, ALogP 2.57, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(Cl)ccn1
InChIKey: PZPSERSCCGRYEF-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.86, ALogP 2.57, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)cn1
InChIKey: OFTPVHUJNOOXJO-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.86, ALogP 2.57, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc(Cl)n1
InChIKey: OVWAOLNXIDXPGM-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.86, ALogP 2.57, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2ccccc2n1
InChIKey: KKHBYNBHPMWTCF-FCHUYYIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc2cccnc12
InChIKey: QSYJILKWYMPMRH-RBBKRZOGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: QMMOUPNLBRDPCF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.48, ALogP 4.25, HBA 6, HBD 2, PSA 98.72, QED 0.44
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: RBDDOEXDQAPTRT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 420.48, ALogP 3.99, HBA 6, HBD 2, PSA 98.72, QED 0.45
Compound (SMILES): Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GMGPXHZXUDDIDY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.37, ALogP 4.76, HBA 6, HBD 2, PSA 98.72, QED 0.36