lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C#N)CC4)cc3)cc12
InChIKey: JSXCSUSMRGBMGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.47, ALogP 4.39, HBA 5, HBD 1, PSA 92.39, QED 0.56
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: SDQRYPMSEJDQLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 369.43, ALogP 3.48, HBA 5, HBD 1, PSA 77.83, QED 0.6
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC5(CC4)COC5)cc3)cc12
InChIKey: RWFYAMVEFZZVDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.49, ALogP 4.26, HBA 5, HBD 1, PSA 77.83, QED 0.55
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)nc3)cc12
InChIKey: BOIVMJXJOVNQQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.44, ALogP 4.03, HBA 5, HBD 1, PSA 81.49, QED 0.59
Compound (SMILES): N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12
InChIKey: MBPIPVLDYQCJKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.47, ALogP 4.09, HBA 6, HBD 1, PSA 81.49, QED 0.58
Compound (SMILES): CCN1CCc2cc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)ccc2C1
InChIKey: XWNUTLMQEJHZAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.43, ALogP 4.03, HBA 4, HBD 1, PSA 68.6, QED 0.59
Compound (SMILES): CCN1CCc2sc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2C1
InChIKey: GCSYCHSHITWPIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 359.46, ALogP 4.09, HBA 5, HBD 1, PSA 68.6, QED 0.59
Compound (SMILES): NC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIKey: CJNHSOPFLMXKDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.47, ALogP 3.86, HBA 4, HBD 2, PSA 87.9, QED 0.56
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)o1
InChIKey: HFRNGSUSVIONOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 409.49, ALogP 5.42, HBA 5, HBD 1, PSA 70.84, QED 0.43
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)s1
InChIKey: FQUTYOZUGJMHGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.56, ALogP 5.89, HBA 5, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): c1nnc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)o1
InChIKey: HKQUHJFCVOBXLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.48, ALogP 4.81, HBA 6, HBD 1, PSA 83.73, QED 0.46
Compound (SMILES): c1cc(-c2cnc3[nH]c4cnc(-c5cnoc5)cc4c3c2)ccc1CN1CCCCC1
InChIKey: OLGDXFNGTFBOPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 409.49, ALogP 5.42, HBA 5, HBD 1, PSA 70.84, QED 0.43
Compound (SMILES): Cn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: PAGGEPNXUBSPSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 422.54, ALogP 5.16, HBA 5, HBD 1, PSA 62.63, QED 0.43
Compound (SMILES): c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)c1
InChIKey: MJGVCCPVNPTNCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 419.53, ALogP 5.83, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): c1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)ccn1
InChIKey: IANXMZMJBKUVLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.53, ALogP 5.83, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): c1cnc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: GXRLPTHGYBPIDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): c1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cnn1
InChIKey: OIMVBDJSADQAOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIKey: CJPWVSWHUPXWHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase by horseradish peroxidase-coupled fluorescence assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.52, ALogP 5.22, HBA 5, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C1CCCCC1)C3=O
InChIKey: KHPZRFSKOJGJEJ-YYHAPLCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 after 1 hr by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.82, ALogP 7.5, HBA 4, HBD 0, PSA 78.24, QED 0.33
Compound (SMILES): CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: REMZATIPDXZDEV-CXFHPJBZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 after 1 hr by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.7, ALogP 6.79, HBA 4, HBD 0, PSA 75, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)nc12
InChIKey: FUZRUDIEKWJRLC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of UTP-induced Ca2+ responses pre-incubated for 30 mins before UTP stimulation by FLIPR assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 495.6, ALogP 5.13, HBA 6, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)[C@@H]1C
InChIKey: OLDPKSQUDSODMU-CJNGLKHVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of UTP-induced Ca2+ responses pre-incubated for 30 mins before UTP stimulation by FLIPR assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 478.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.8, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)Cc4ccsc4)[C@@H](C)C3)nc12
InChIKey: XZOOMTKVHZNCPR-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of UTP-induced Ca2+ responses pre-incubated for 30 mins before UTP stimulation by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 505.62, ALogP 4.64, HBA 6, HBD 0, PSA 70.81, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1
InChIKey: UPMAKYFEOQOERX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of thrombin-induced Ca2+ responses pre-incubated for 30 mins before thrombin stimulation by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.63, ALogP 5.3, HBA 6, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(CNCC3CCC(=O)N3)cc2)cccc1-c1ccccc1
InChIKey: NIVJEFTUALCIHL-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 400.52, ALogP 4.61, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cc5ccc(O)cc5oc4=O)CC3)nc(N)c2cc1OC
InChIKey: CNMNBFPDHZVEGX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 477.48, ALogP 2, HBA 10, HBD 2, PSA 144.25, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC
InChIKey: OLJMQMOCFLSIIF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 544.53, ALogP 1.58, HBA 13, HBD 2, PSA 174.96, QED 0.31
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: PXYNXQORCWJBOI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 599.65, ALogP 2.72, HBA 13, HBD 1, PSA 157.97, QED 0.26
Compound (SMILES): COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIKey: MGYNRIYGDOFIPG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 678.73, ALogP 5.03, HBA 11, HBD 4, PSA 176.51, QED 0.14
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(CN4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: KDSUSJUAJOGNPC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 585.67, ALogP 3.08, HBA 13, HBD 1, PSA 140.9, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
InChIKey: HLMASOKCFIFSOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.44, ALogP 4.78, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)CN3)n2)cc1
InChIKey: BMHAOFYWKWENPC-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 332.38, ALogP 4.08, HBA 2, HBD 3, PSA 56.5, QED 0.52
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@@H]3CCc4[nH]c5ccccc5c4C3)n2)cc1
InChIKey: IGJWTYHRIZMAFP-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.39, ALogP 4.97, HBA 1, HBD 2, PSA 44.47, QED 0.54
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)O3)n2)cc1
InChIKey: PBHBFGOSBVFTKA-XQZUBTRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 397.52, ALogP 6.49, HBA 2, HBD 2, PSA 53.7, QED 0.41
Compound (SMILES): CC1(c2ccccc2)N[C@@H](c2nc(-c3ccc(F)cc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: SKXFCOJKQNLPGO-BRIWLPCBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.51, ALogP 5.85, HBA 2, HBD 3, PSA 56.5, QED 0.34
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4ccccc4)(C(F)(F)F)N3)n2)cc1
InChIKey: IRZNSLDQXDKZSP-FPSALIRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.48, ALogP 6.39, HBA 2, HBD 3, PSA 56.5, QED 0.26
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)nc1
InChIKey: XFKXYCFECOUEJH-FKHAVUOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.53, ALogP 5.46, HBA 3, HBD 3, PSA 69.39, QED 0.43
Compound (SMILES): c1cncc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)c1
InChIKey: JBWFNUDNJAGOMY-FKHAVUOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.53, ALogP 5.46, HBA 3, HBD 3, PSA 69.39, QED 0.43
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCCCC1)N[C@@H](c1nc(-c2ccncc2)c[nH]1)C3
InChIKey: GDRGMHVZOBHRRS-FKHAVUOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.53, ALogP 5.46, HBA 3, HBD 3, PSA 69.39, QED 0.43
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCCCC1)N[C@@H](c1nc(-c2cnccn2)c[nH]1)C3
InChIKey: WWPQWDGLQMWIGF-LCQOSCCDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.51, ALogP 4.86, HBA 4, HBD 3, PSA 82.28, QED 0.46
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)nc1
InChIKey: LRAQARBHUPYRAD-FKHAVUOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.52, ALogP 5.6, HBA 3, HBD 3, PSA 69.39, QED 0.41
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: MQOWSXSGMALBJL-QFQXNSOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): Cc1nc([C@]2(c3cn[nH]c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: UIWPKWVONRGQGL-CJFMBICVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.5, ALogP 3.69, HBA 7, HBD 4, PSA 136.99, QED 0.3
Compound (SMILES): CCn1cc([C@@]2(c3noc(C)n3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: IODLENIBQMAZBR-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 509.55, ALogP 4.18, HBA 8, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): CCc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: CGJJIOZPOFWFOE-JIPXPUAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 509.55, ALogP 3.95, HBA 8, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): Cc1nc([C@]2(c3cnn(CC4CC4)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: GEVPOPFBQAYDNK-FUFSCUOVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 535.59, ALogP 4.57, HBA 8, HBD 3, PSA 126.13, QED 0.29
Compound (SMILES): Cn1cc([C@@]2(c3noc(O)n3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: AFHKVSNSPKNANW-KBMIEXCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.49, ALogP 3.09, HBA 9, HBD 4, PSA 146.36, QED 0.29
Compound (SMILES): Cn1cc([C@@]2(c3noc(CN)n3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: LYJJAIFGVKPDRA-FQRUVTKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 510.54, ALogP 2.85, HBA 9, HBD 4, PSA 152.15, QED 0.28
Compound (SMILES): Cc1nnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)o1
InChIKey: DTOUXAJRWSSJFK-QFQXNSOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): CCc1nnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)o1
InChIKey: WCYNIUAYRJDPBU-JIPXPUAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 509.55, ALogP 3.95, HBA 8, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): CCn1cc([C@@]2(c3nnc(C)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: DYVYVBIDPGNHOV-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 509.55, ALogP 4.18, HBA 8, HBD 3, PSA 126.13, QED 0.32
Compound (SMILES): CCn1cc([C@@]2(c3nnc(O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: NOMVWBJBDAKMBD-FQRUVTKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 511.52, ALogP 3.58, HBA 9, HBD 4, PSA 146.36, QED 0.27
Compound (SMILES): CCn1cc([C@@]2(c3nnc(S)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: QUULKZXELSVNFZ-FQRUVTKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 527.59, ALogP 4.16, HBA 9, HBD 4, PSA 126.13, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nnc(SC)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: MJIKQFPIOPDZIZ-JIPXPUAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.62, ALogP 4.59, HBA 9, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): Cn1cc([C@@]2(c3nnc(N)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: BOKJQWGRYGDLOQ-KBMIEXCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.51, ALogP 2.97, HBA 9, HBD 4, PSA 152.15, QED 0.29
Compound (SMILES): CCn1cc([C@@]2(c3nnc(NC)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: CXQXICBDCWZVPX-JIPXPUAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.56, ALogP 3.91, HBA 9, HBD 4, PSA 138.16, QED 0.26
Compound (SMILES): CCn1cc([C@@]2(c3nnc(N(C)C)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: HNDFPMYEMNAVKO-SKCUWOTOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 538.59, ALogP 3.94, HBA 9, HBD 3, PSA 129.37, QED 0.29
Compound (SMILES): Cn1nc([C@]2(c3cn[nH]c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIKey: ZEDXJQGDBRTMRE-KBMIEXCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 497.49, ALogP 2.68, HBA 8, HBD 4, PSA 146.1, QED 0.29
Compound (SMILES): Cn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: LUOUAHMSQWXRMY-FQRUVTKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 511.52, ALogP 2.69, HBA 9, HBD 3, PSA 135.24, QED 0.33
Compound (SMILES): CCn1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIKey: DXGQMNPLLZTHPD-JIPXPUAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): CC(C)n1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIKey: URSFXHYCOQKUPP-SKCUWOTOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 539.58, ALogP 3.74, HBA 9, HBD 3, PSA 135.24, QED 0.3
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30936
Assay: Binding affinity to rat SSTR3
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): CCn1cc(C2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-XJQHNOHDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): CCn1cc([C@@]2(c3nn(CC)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: QQLVWLYBRMDMSR-SKCUWOTOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 539.58, ALogP 3.66, HBA 9, HBD 3, PSA 135.24, QED 0.29
Compound (SMILES): CCn1cc([C@@]2(c3nn(C(C)C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: BGBRPPONHQFLEX-RNWIMVQKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 553.6, ALogP 4.22, HBA 9, HBD 3, PSA 135.24, QED 0.28
Compound (SMILES): CCn1cc([C@@]2(c3nn(CC4CC4)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: VKFPCWLGMIEMOB-AYWVHJORSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 565.61, ALogP 4.05, HBA 9, HBD 3, PSA 135.24, QED 0.27
Compound (SMILES): CCn1cc([C@@]2(c3nn(CCN(C)C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: LBSICHKGZQMHLT-AYWVHJORSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 582.64, ALogP 3.2, HBA 10, HBD 3, PSA 138.48, QED 0.25
Compound (SMILES): CCn1cc([C@@]2(c3nn(CC(=O)O)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: LKUFQCLASPKCNE-LYZGTLIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 569.56, ALogP 2.72, HBA 10, HBD 4, PSA 172.54, QED 0.23
Compound (SMILES): CCn1cc([C@@]2(c3nn(CC(N)=O)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UDNHVXSMHHOEBX-LYZGTLIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 568.57, ALogP 2.12, HBA 10, HBD 4, PSA 178.33, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1
InChIKey: VZZBNVUECPZBOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 632.74, ALogP 5.44, HBA 9, HBD 3, PSA 135.2, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCC(C)C)c2)cn1
InChIKey: QMIQVDXYVLMLBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 580.74, ALogP 5.11, HBA 9, HBD 3, PSA 135.2, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)O)c2)cn1
InChIKey: CBZPCOUPBNLTKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 511.59, ALogP 4.03, HBA 9, HBD 3, PSA 143.4, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)c2)cn1
InChIKey: YJOJBHARNPIBLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.58, ALogP 4.33, HBA 8, HBD 2, PSA 106.1, QED 0.4
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(C(=O)O)cc(-c4ccc5c(c4)OCCO5)c3)cc2)s1
InChIKey: CTMXQXVWTYALGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 538.61, ALogP 4.4, HBA 9, HBD 3, PSA 139.74, QED 0.3
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(C(=O)O)cc(-c4ccc5c(c4)OCO5)c3)cc2)s1
InChIKey: OVCRHCLTBHCCBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.58, ALogP 4.35, HBA 9, HBD 3, PSA 139.74, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)N(C)c4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1
InChIKey: SVSDZFYNALLIFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.77, ALogP 5.47, HBA 9, HBD 2, PSA 126.41, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NC(CO)CO)c2)cn1
InChIKey: IMIPCVCEURKASE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 584.68, ALogP 2.41, HBA 11, HBD 5, PSA 175.66, QED 0.17
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: GDFPRWXAPVVXKC-FOWTUZBSSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 330.43, ALogP 4.09, HBA 4, HBD 1, PSA 73.56, QED 0.52
Compound (SMILES): COc1cc(N(CC(C)C)CC(C)C)ccc1/C=C(\C#N)C(=O)O
InChIKey: AZQDXDSMYKUVFI-LZYBPNLTSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.43, ALogP 3.81, HBA 4, HBD 1, PSA 73.56, QED 0.58
Compound (SMILES): CCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: LYZWLUWMPJZUDU-NBVRZTHBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 358.48, ALogP 4.87, HBA 4, HBD 1, PSA 73.56, QED 0.33
Compound (SMILES): COc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)O
InChIKey: OOKBWQIMMUTDEE-NBVRZTHBSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.41, ALogP 5.16, HBA 4, HBD 1, PSA 73.56, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Tel-fused SYK (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cnc3ccc(NCc4ccccc4)nn23)c1
InChIKey: ZNMQXOQGTZNCCL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: YUDZZEAZLCNKOZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.37, ALogP 4.02, HBA 5, HBD 1, PSA 66.01, QED 0.61
Compound (SMILES): COc1ccccc1CNc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: IXZOFWVKCDIGGX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.4, ALogP 3.89, HBA 6, HBD 1, PSA 75.24, QED 0.59
Compound (SMILES): OCc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: SBPLDFJEHNVMNC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.38, ALogP 3.64, HBA 5, HBD 2, PSA 62.45, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1)C1CCOCC1
InChIKey: BYKSLICDLDTYLA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.5, ALogP 4.51, HBA 6, HBD 2, PSA 80.55, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: IGJZBYFJOGZJQO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.44, ALogP 2.79, HBA 6, HBD 2, PSA 102.38, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: AJDJDSOIQFUPTC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 339.4, ALogP 3.9, HBA 5, HBD 0, PSA 57.22, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCCCC4c4cccc(F)c4)nn23)cc1
InChIKey: WJSPZKYFHWWSDK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.46, ALogP 5.14, HBA 5, HBD 0, PSA 57.22, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCOCC4c4cccc(F)c4)nn23)cc1
InChIKey: OGLFUDJJJDTBFS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.43, ALogP 3.98, HBA 6, HBD 0, PSA 66.45, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCC[C@H]4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-FQEVSTJZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Tel-fused RET (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): OC1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIKey: AFEWFPBEQADGDP-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Tel-fused ZAP70 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Tel-fused ZAP70 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1
InChIKey: LLXNMZKMMPPHTG-DFZCOPKLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FIBNUCOPNWMPIQ-ZPNBPFPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: JLPWHJZNGMNKQZ-ZPNBPFPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: RNBRMUYDOIRYOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 303.29, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: ZCWSKWSPXNSPLS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.26, ALogP 3.85, HBA 3, HBD 0, PSA 30.71, QED 0.72