lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to BCL-W (unknown origin) assessed as dissociation constant incubated for 1 hrs by TR-FRET assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon resonance assay
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon resonance assay
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): Nc1nc2c(ncn2CCN(CCP(=O)(O)O)CC(O)CO)c(=O)[nH]1
InChIKey: DEVUPUVBQVTZSB-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometric assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.31, ALogP -2.47, HBA 9, HBD 6, PSA 190.82, QED 0.26
Compound (SMILES): Nc1nc2c(ncn2CCN(CCP(=O)(O)O)CP(=O)(O)O)c(=O)[nH]1
InChIKey: ZKUWINWSAOCTPV-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometric assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.24, ALogP -1.68, HBA 8, HBD 6, PSA 207.89, QED 0.28
Compound (SMILES): Nc1nc2c(ncn2CCN(CCOCc2ccccc2)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: ILBDHOLNBGXFEF-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometric assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.41, ALogP 0.4, HBA 8, HBD 4, PSA 159.59, QED 0.25
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCP(=O)(O)O)CC(O)CO
InChIKey: XBILBXZMSMIUBY-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometric assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 361.3, ALogP -2.05, HBA 8, HBD 5, PSA 164.8, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCP(=O)(O)O)CP(=O)(O)O
InChIKey: WWVSFXZBBUAHOF-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 381.22, ALogP -1.27, HBA 7, HBD 5, PSA 181.87, QED 0.35
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCOCc1ccccc1)CCP(=O)(O)O
InChIKey: VQHLCWPGFOSSLQ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometric assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.39, ALogP 0.82, HBA 7, HBD 3, PSA 133.57, QED 0.31
Compound (SMILES): O=C(O)CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: LLQTWPUPOTXGPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 579.63, ALogP 3.93, HBA 9, HBD 3, PSA 144.79, QED 0.27
Compound (SMILES): CCOC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: ONRUYAGLGNLXKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 629.64, ALogP 4.27, HBA 10, HBD 2, PSA 133.79, QED 0.28
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCC(F)(F)C(=O)O)nc56)(CC3)OC4)nc2N1
InChIKey: CSTGEWWOGMITFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 601.58, ALogP 3.79, HBA 9, HBD 3, PSA 144.79, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: CXGFHAFDFOMUEC-VHCZIGLYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 591.64, ALogP 3.49, HBA 10, HBD 2, PSA 133.79, QED 0.34
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@H]7C(=O)O)nc56)(CC3)OC4)nc2N1
InChIKey: VATRZDWMOKJFRC-JEKTTYBVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 577.61, ALogP 3.4, HBA 9, HBD 3, PSA 144.79, QED 0.33
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: CXGFHAFDFOMUEC-NFDUJVPWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 591.64, ALogP 3.49, HBA 10, HBD 2, PSA 133.79, QED 0.34
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@@H]7C(=O)O)nc56)(CC3)OC4)nc2N1
InChIKey: VATRZDWMOKJFRC-AGBDBUHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 577.61, ALogP 3.4, HBA 9, HBD 3, PSA 144.79, QED 0.33
Compound (SMILES): COC(=O)C1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1
InChIKey: SDQZRJQWIQHIKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 591.64, ALogP 3.63, HBA 10, HBD 2, PSA 133.79, QED 0.34
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC7(C(=O)O)CC7)nc56)(CC3)OC4)nc2N1
InChIKey: LKKIXTRVSFNACN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 577.61, ALogP 3.54, HBA 9, HBD 3, PSA 144.79, QED 0.33
Compound (SMILES): NC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: ATPGZRKICBQLSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 600.6, ALogP 3.19, HBA 9, HBD 3, PSA 150.58, QED 0.3
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCc7cc(=O)c(O)c[nH]7)nc56)(CC3)OC4)nc2N1
InChIKey: PPPQBGNVVDZAFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 602.62, ALogP 3.27, HBA 10, HBD 4, PSA 160.58, QED 0.22
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCc7cc(=O)c(O)c[nH]7)nc56)(CC3)OC4)nc2N1
InChIKey: ISSPJNHSXREIMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 616.65, ALogP 3.31, HBA 10, HBD 4, PSA 160.58, QED 0.21
Compound (SMILES): O=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(OCCO)nc56)(CC3)OC4)nc2N1
InChIKey: RAABKQRUDXNJMT-HTFLBPPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 539.56, ALogP 1.64, HBA 10, HBD 4, PSA 147.95, QED 0.32
Compound (SMILES): NC1COCC1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: HELKSLAMYBXCSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 564.62, ALogP 2.4, HBA 10, HBD 3, PSA 142.74, QED 0.37
Compound (SMILES): N[C@H]1COC[C@@H]1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: HELKSLAMYBXCSD-PSIJGNRBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 564.62, ALogP 2.4, HBA 10, HBD 3, PSA 142.74, QED 0.37
Compound (SMILES): N[C@@H]1COC[C@H]1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: HELKSLAMYBXCSD-AUHLQLFFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 564.62, ALogP 2.4, HBA 10, HBD 3, PSA 142.74, QED 0.37
Compound (SMILES): N[C@@H]1CO[C@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: RAACSHYFBZCXSM-LDMUXNMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 564.62, ALogP 2.4, HBA 10, HBD 3, PSA 142.74, QED 0.35
Compound (SMILES): N[C@H]1CO[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: RAACSHYFBZCXSM-NZFVVWBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 564.62, ALogP 2.4, HBA 10, HBD 3, PSA 142.74, QED 0.35
Compound (SMILES): N[C@@H]1CO[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: RAACSHYFBZCXSM-AUHLQLFFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 564.62, ALogP 2.4, HBA 10, HBD 3, PSA 142.74, QED 0.35
Compound (SMILES): N[C@H]1CO[C@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: RAACSHYFBZCXSM-PSIJGNRBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 564.62, ALogP 2.4, HBA 10, HBD 3, PSA 142.74, QED 0.35
Compound (SMILES): NCC(O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: DFTZBCABZMFRQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 552.61, ALogP 2, HBA 10, HBD 4, PSA 153.74, QED 0.29
Compound (SMILES): N[C@H]1C(=O)N[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: XZAFVLBTLMVRHM-FADHPGOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 577.62, ALogP 1.5, HBA 10, HBD 4, PSA 162.61, QED 0.27
Compound (SMILES): N[C@@H]1C(=O)NC[C@H]1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: KESCQHRERZJXIQ-IKVKQZFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 577.62, ALogP 1.5, HBA 10, HBD 4, PSA 162.61, QED 0.31
Compound (SMILES): N#CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: RGHWQSMOWWEXGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.6, ALogP 3.98, HBA 9, HBD 2, PSA 131.28, QED 0.36
Compound (SMILES): N#CC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1
InChIKey: HGPBSZHFLNTGOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 558.61, ALogP 3.98, HBA 9, HBD 2, PSA 131.28, QED 0.4
Compound (SMILES): CCOC(=O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: OVFYQUXTBGMJAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 565.6, ALogP 3.24, HBA 10, HBD 2, PSA 133.79, QED 0.35
Compound (SMILES): CCCCCCC(=O)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: VSCCLXDRDHVKHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.27, ALogP 6.22, HBA 3, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): O=C(c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1)C1CCCCC1
InChIKey: FDWGOIBEPCOOQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 298.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 365.26, ALogP 5.83, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: ADRQNADVLXKXGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 9429 nM (pChEMBL 5.03000020980835)
Descriptors: MW 373.24, ALogP 5.61, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)c1
InChIKey: IOTWLKPBBWSQBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.24, ALogP 5.61, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)c1
InChIKey: XUQJPVNKNVBQJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.26, ALogP 5.92, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: KYDVOTVCYRYBDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.21, ALogP 6.32, HBA 3, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: OPYGODWNZJKYJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 4134 nM (pChEMBL 5.380000114440918)
Descriptors: MW 427.21, ALogP 6.32, HBA 3, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: KFDKBBUHAFDJFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.26, ALogP 5.87, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CCc1cccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)c1
InChIKey: OUBWYVNWDPKMEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.26, ALogP 5.87, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CCCc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: CKDJCZKVSRIGJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.29, ALogP 6.26, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CC(C)c1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: NQDJGUANMDXDMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.29, ALogP 6.43, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CCCCc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: TTWMJWBAQRNTIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.32, ALogP 6.65, HBA 3, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(O)c2)cc1
InChIKey: AXKICXNQSRTDMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2529 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.32, ALogP 6.6, HBA 3, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: TUEMGHHOYKZLCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.21, ALogP 5.01, HBA 4, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: PGMWLKMBZCWBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 4645 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.65, ALogP 5.96, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc(C(=O)c2ccc(C)cc2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: YKZWHKWGSHQUSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.26, ALogP 5.91, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCCCc1ccc(C(=O)c2cc(O)c(-c3cc(Cl)cc(Cl)c3)c(OC)c2)cc1
InChIKey: XBHZEZASMCIMKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.34, ALogP 6.95, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1cc(C(=O)c2ccc(Cl)cc2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: TVDQBXVJUFSQLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.68, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1cc(C(=O)c2ccc(C)cc2)cc(OC)c1-c1cc(Cl)cc(Cl)c1
InChIKey: QENRHZNVLOPMDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.29, ALogP 6.22, HBA 3, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): CCCCc1ccc(C(=O)c2cc(OC)c(-c3cc(Cl)cc(Cl)c3)c(OC)c2)cc1
InChIKey: ZXVBAXLDAQBCQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.37, ALogP 7.25, HBA 3, HBD 0, PSA 35.53, QED 0.34
Compound (SMILES): COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1-c1cc(Cl)cc(Cl)c1
InChIKey: DYFVKJLTKQGMJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.71, ALogP 6.56, HBA 3, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: LTZVJBCRUKVNOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat forebrain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 381.34, ALogP 7.32, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): c1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4[nH]cnc4c3)nc2c1
InChIKey: DLCOOKRUECVLCI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 (unknown origin) using PDK1tide substrate incubated for 7 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.46, ALogP 4.98, HBA 6, HBD 4, PSA 107.2, QED 0.33
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C1CC1
InChIKey: AQFMGFCVDBEMQE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 (unknown origin) using PDK1tide substrate incubated for 7 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 549.42, ALogP 3.78, HBA 6, HBD 4, PSA 111.28, QED 0.28
Compound (SMILES): NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
InChIKey: ZYLHCSSOEGIFAO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 (unknown origin) using PDK1tide substrate incubated for 7 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 481.34, ALogP 3.21, HBA 6, HBD 4, PSA 108.2, QED 0.36
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: UKBGBACORPRCGG-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.61, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(C)s2)cc1
InChIKey: GVBAXCUJFJLTED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.42, ALogP 5.4, HBA 5, HBD 1, PSA 76.13, QED 0.52
Compound (SMILES): CCc1sc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)nc1-c1cc(Cl)ccc1Cl
InChIKey: XTOVMRQIXWGZCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.44, ALogP 5.65, HBA 5, HBD 1, PSA 76.13, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(-c3ccccc3)s2)cc1
InChIKey: NUQYLKJMFVEWEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as induction of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 531.49, ALogP 6.76, HBA 5, HBD 1, PSA 76.13, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: NIMSUCSMJVYFDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as induction of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.6, ALogP 5.45, HBA 5, HBD 1, PSA 76.13, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3Cl)s2)cc1
InChIKey: NAVOGDSNKJXUPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.04, ALogP 6.23, HBA 6, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3C(F)(F)F)s2)cc1
InChIKey: XIHPSSVWDAHNAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 546.59, ALogP 6.6, HBA 6, HBD 1, PSA 85.36, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3OC)s2)cc1
InChIKey: UPGARTDUWSLIEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.62, ALogP 5.59, HBA 7, HBD 1, PSA 94.59, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccc(Cl)cc3)s2)cc1
InChIKey: IRLSEBVESJQRHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.04, ALogP 6.23, HBA 6, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccc(C(F)(F)F)cc3)s2)cc1
InChIKey: NJKMVQWLGFNJMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.59, ALogP 6.6, HBA 6, HBD 1, PSA 85.36, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccc(OC)cc3)s2)cc1
InChIKey: ANHCIPXNRMCIMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 508.62, ALogP 5.59, HBA 7, HBD 1, PSA 94.59, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)c(Oc3ccccc3)s2)cc1
InChIKey: IIKOUMCUMDNGMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.04, ALogP 6.23, HBA 6, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(Oc3ccccc3)s2)cc1
InChIKey: AYCGEPDRAMQQCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.04, ALogP 6.23, HBA 6, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(Oc3ccccc3C(F)(F)F)s2)cc1
InChIKey: QDSXXUYMZGAZSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 581.04, ALogP 7.25, HBA 6, HBD 1, PSA 85.36, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccccc3C(F)(F)F)s2)cc1
InChIKey: UXDXQSCFGRFMJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 571.6, ALogP 6.47, HBA 7, HBD 1, PSA 109.15, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(CN(C)C)c3)c(Oc3ccccc3C(F)(F)F)s2)cc1.O=C(O)C(F)(F)F
InChIKey: PEQQOVZVHNQYQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 603.69, ALogP 6.66, HBA 7, HBD 1, PSA 88.6, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccc(C(F)(F)F)cc3Cl)s2)cc1
InChIKey: DZKFAMMBDGZBLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 606.05, ALogP 7.12, HBA 7, HBD 1, PSA 109.15, QED 0.23
Compound (SMILES): COc1ccc2cc(-c3cnc(N)c4c(-c5ccc(Oc6ccccc6)cc5)csc34)ccc2c1
InChIKey: LHVSIQVSDGQBOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 8.17, HBA 5, HBD 1, PSA 57.37, QED 0.27
Compound (SMILES): Nc1ncc(-c2ccco2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: HLQHOHXPLKICCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 767.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.46, ALogP 6.6, HBA 5, HBD 1, PSA 61.28, QED 0.38
Compound (SMILES): Nc1ncc(C2CC2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: VNZCZODKIHFFCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 6.22, HBA 4, HBD 1, PSA 48.14, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccccc2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: UMDMXVONRZGSHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 7, HBA 4, HBD 1, PSA 48.14, QED 0.36
Compound (SMILES): Nc1ncc(-c2ccncc2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: FEVCGCCUJDAPTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 1954 nM (pChEMBL 5.710000038146973)
Descriptors: MW 395.49, ALogP 6.4, HBA 5, HBD 1, PSA 61.03, QED 0.38
Compound (SMILES): Nc1ncc(-c2ccc(N3CCOCC3)cc2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: MBXNSMNXJFWQRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.61, ALogP 6.84, HBA 6, HBD 1, PSA 60.61, QED 0.3
Compound (SMILES): Nc1ncc(-c2ccc(Oc3ccccc3)cc2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: MRGGMXQUCMYMCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.6, ALogP 8.8, HBA 5, HBD 1, PSA 57.37, QED 0.26
Compound (SMILES): CCCCc1cnc(N)c2c(-c3ccc(Oc4ccccc4)cc3)csc12
InChIKey: KJVXUHYJXXXOPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 6.68, HBA 4, HBD 1, PSA 48.14, QED 0.41
Compound (SMILES): Nc1ncc(-c2cn[nH]c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: PEZMRBPPPLLLMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.46, ALogP 5.73, HBA 5, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: CLNLVLABGKSUTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.49, ALogP 5.74, HBA 6, HBD 1, PSA 65.96, QED 0.42
Compound (SMILES): CCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: QWZNMBNNYHYEKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 176.2 nM (pChEMBL 6.75)
Descriptors: MW 412.52, ALogP 6.22, HBA 6, HBD 1, PSA 65.96, QED 0.37
Compound (SMILES): CCCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: XWDYJBNCEPTNNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 387.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.57, ALogP 7, HBA 6, HBD 1, PSA 65.96, QED 0.3
Compound (SMILES): Nc1ncc(-c2cnn(Cc3ccccc3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: NNPUECGMRJVAJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 699.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.59, ALogP 7.25, HBA 6, HBD 1, PSA 65.96, QED 0.28
Compound (SMILES): COCCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: ULABSGNAHJEKRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 279.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.57, ALogP 6.24, HBA 7, HBD 1, PSA 75.19, QED 0.28
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: VRWXMNHRCGQXDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using poly (Glu-Tyr, 4:1) substrate incubated for 60 mins by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.54, ALogP 4.95, HBA 7, HBD 2, PSA 95.06, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)n1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: XKXRWYTYAHDMMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 527.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.6, ALogP 4.86, HBA 8, HBD 1, PSA 103.34, QED 0.36
Compound (SMILES): CC(=O)n1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: FPKAWRSUQTWDBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 454.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.5, ALogP 5.86, HBA 7, HBD 1, PSA 83.03, QED 0.39
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc(N)c3c(-c4cccc(C(=O)Nc5ccccc5)c4)csc23)cn1
InChIKey: PXLMOPVDRKCCFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 291.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 482.57, ALogP 4.41, HBA 7, HBD 3, PSA 114.93, QED 0.33
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(C(=O)Nc5ccccc5)cc4)csc23)cn1
InChIKey: JCGAMELDFSOHNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 482.57, ALogP 4.41, HBA 7, HBD 3, PSA 114.93, QED 0.33
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)c5cccc(Cl)c5)cc4)csc23)cn1
InChIKey: AKCSUCSNJPLQRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 420.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.96, ALogP 5.85, HBA 6, HBD 2, PSA 85.83, QED 0.35
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)c5cccc(Cl)c5)cc4)csc23)cn1
InChIKey: CRRNBRGZQBQNCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 5 mins by HTRF kinase assay
Measurement: IC50 = 408.7 nM (pChEMBL 6.389999866485596)
Descriptors: MW 517.01, ALogP 5.06, HBA 7, HBD 3, PSA 114.93, QED 0.29
Compound (SMILES): O=C(O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: UCZLNKKAXJHWOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 537.55, ALogP 2.76, HBA 9, HBD 3, PSA 144.79, QED 0.37
Compound (SMILES): CCOC(=O)CCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: AUMKIRNMXZPPIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 593.66, ALogP 4.02, HBA 10, HBD 2, PSA 133.79, QED 0.23
Compound (SMILES): O=C(O)CCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: IUHQCBLXDNGGHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 565.6, ALogP 3.54, HBA 9, HBD 3, PSA 144.79, QED 0.3
Compound (SMILES): COC(=O)CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: FBXMQLGXPQSALD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 593.66, ALogP 4.02, HBA 10, HBD 2, PSA 133.79, QED 0.23
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCO)nc56)(CC3)OC4)nc2N1
InChIKey: HBISBEJOUCABCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.57, ALogP 2.67, HBA 9, HBD 3, PSA 127.72, QED 0.39
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCO)nc56)(CC3)OC4)nc2N1
InChIKey: DDGUECXQOLRLTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 537.59, ALogP 3.06, HBA 9, HBD 3, PSA 127.72, QED 0.33
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCCO)nc56)(CC3)OC4)nc2N1
InChIKey: GXTVQPOIAIZQBV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 551.62, ALogP 3.45, HBA 9, HBD 3, PSA 127.72, QED 0.31
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCCCO)nc56)(CC3)OC4)nc2N1
InChIKey: ATODYUVMSIEGRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 565.65, ALogP 3.84, HBA 9, HBD 3, PSA 127.72, QED 0.28
Compound (SMILES): CC(C)(O)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: GBOBHDKFANTRAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 565.65, ALogP 3.84, HBA 9, HBD 3, PSA 127.72, QED 0.34