lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cccnn5)n4)CCC3)cc2)cn1
InChIKey: IPYLUVAGBZPPAI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.4, ALogP 3.04, HBA 8, HBD 1, PSA 116.5, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5ccncn5)n4)CCC3)cc2)cn1
InChIKey: JCYPBNCMKWVCRB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.4, ALogP 3.04, HBA 8, HBD 1, PSA 116.5, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5ccc[nH]c5=O)n4)CCC3)cc2)cn1
InChIKey: DVNDYAKTKBBPCE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.42, ALogP 2.93, HBA 7, HBD 2, PSA 123.58, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5c[nH]cn5)n4)CCC3)cc2)cn1
InChIKey: ZSUXOIDPMKNQJI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.39, ALogP 2.97, HBA 7, HBD 2, PSA 119.4, QED 0.57
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5c[nH]nn5)n4)CCC3)cc2)cn1
InChIKey: BTQYIFBOCHWFEJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.38, ALogP 2.36, HBA 8, HBD 2, PSA 132.29, QED 0.57
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5nc[nH]n5)n4)CCC3)cc2)cn1
InChIKey: NVNGRFFXFVCOFR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 360.38, ALogP 2.36, HBA 8, HBD 2, PSA 132.29, QED 0.57
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cscn5)n4)CCC3)cc2)cn1
InChIKey: MWMXDUUKHIUUGR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.45, ALogP 3.7, HBA 8, HBD 1, PSA 103.61, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cocn5)n4)CCC3)cc2)cn1
InChIKey: VJGZLXUWIXLUOZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.38, ALogP 3.23, HBA 8, HBD 1, PSA 116.75, QED 0.59
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cc[nH]n5)n4)CCC3)cc2)cn1
InChIKey: UENRBCFYEMUGJH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.39, ALogP 2.97, HBA 7, HBD 2, PSA 119.4, QED 0.57
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cn[nH]c5)n4)CCC3)cc2)cn1
InChIKey: VJECPSDOOMWUOC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.39, ALogP 2.97, HBA 7, HBD 2, PSA 119.4, QED 0.57
Compound (SMILES): Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: LIMBVZKBIGDVRK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 373.42, ALogP 2.98, HBA 8, HBD 1, PSA 108.54, QED 0.59
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(CC(=O)O)c5)n4)CCC3)cc2)cn1
InChIKey: JTEGTUVFAVQLFE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.43, ALogP 2.53, HBA 9, HBD 2, PSA 145.84, QED 0.48
Compound (SMILES): COCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: RDGLQVJTYJQSPJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.47, ALogP 3.09, HBA 9, HBD 1, PSA 117.77, QED 0.49
Compound (SMILES): CN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1
InChIKey: DUBMUGYFNOQVHS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.59, ALogP 3.56, HBA 8, HBD 1, PSA 84.63, QED 0.36
Compound (SMILES): O=c1ccc(-n2ccc3ccc(F)cc32)nn1CCOc1ccnc2cc(OCCCN3CCOCC3)ccc12
InChIKey: AVMUXOWCRXLJPW-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.6, ALogP 4.05, HBA 9, HBD 0, PSA 83.64, QED 0.25
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C3CC23)cc1
InChIKey: FJHKZEVPGYADEG-NVPAJSRCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@H](COc1ccc(C2=NNC(=O)C3CC23)cc1)CN1CCC[C@H]1C
InChIKey: ADTARRIQWGUIIA-BULQSVBWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 341.46, ALogP 2.66, HBA 4, HBD 1, PSA 53.93, QED 0.87
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C3CC23)cc1
InChIKey: FJHKZEVPGYADEG-IGEOTXOUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): O=C1NN=C(c2ccc(OCCCN3CCCCC3)cc2)C2CC12
InChIKey: QBXAXCCPRGKAHT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): NCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: CZVIDDLJRCWVHX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.46, ALogP 2.4, HBA 9, HBD 2, PSA 134.56, QED 0.5
Compound (SMILES): CN(C)CCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: JHJVGMYHMZFOHQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.52, ALogP 3, HBA 9, HBD 1, PSA 111.78, QED 0.48
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: LODLDTBDBLKVSY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.5, ALogP 2.53, HBA 9, HBD 1, PSA 128.85, QED 0.48
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: YMEFXAYUHCDQHO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.5, ALogP 3.21, HBA 9, HBD 2, PSA 128.77, QED 0.48
Compound (SMILES): Cn1cc(-c2nc(Cc3ccc(-c4cnc(N)nc4)cc3)no2)cn1
InChIKey: KOSJBISHKMJPBO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.36, ALogP 2.1, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Cn1cc(-c2nc(C(C)(C)c3ccc(-c4cnc(N)nc4)cc3)no2)cn1
InChIKey: MWMPGGJOCQTTCE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.41, ALogP 2.84, HBA 8, HBD 1, PSA 108.54, QED 0.6
Compound (SMILES): Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CC3)no2)cn1
InChIKey: QUMBJVLZNXZUMW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.39, ALogP 2.59, HBA 8, HBD 1, PSA 108.54, QED 0.6
Compound (SMILES): Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CC(C)(C)C3)no2)cn1
InChIKey: OMQPVVGBQSPADM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.47, ALogP 3.62, HBA 8, HBD 1, PSA 108.54, QED 0.56
Compound (SMILES): CC(C)C(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2cnn(C)c2)n1
InChIKey: DESXNAWHZSSUQU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.44, ALogP 3.3, HBA 8, HBD 1, PSA 108.54, QED 0.57
Compound (SMILES): CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2cnn(C)c2)n1
InChIKey: XZHYHEBYHZWYRX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 389.46, ALogP 3.47, HBA 8, HBD 1, PSA 108.54, QED 0.56
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2cnn(C)c2)n1
InChIKey: XZHYHEBYHZWYRX-OAQYLSRUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.46, ALogP 3.47, HBA 8, HBD 1, PSA 108.54, QED 0.56
Compound (SMILES): CC(C)[C@@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2cnn(C)c2)n1
InChIKey: XZHYHEBYHZWYRX-NRFANRHFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 389.46, ALogP 3.47, HBA 8, HBD 1, PSA 108.54, QED 0.56
Compound (SMILES): Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: RPOQYHASIAIZBW-NRFANRHFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.45, ALogP 3.23, HBA 8, HBD 1, PSA 108.54, QED 0.56
Compound (SMILES): Cn1cc(-c2nc([C@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: RPOQYHASIAIZBW-OAQYLSRUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.45, ALogP 3.23, HBA 8, HBD 1, PSA 108.54, QED 0.56
Compound (SMILES): Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CCC3)no2)cn1
InChIKey: DBGVUJWUDNGOBJ-JOCHJYFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.47, ALogP 3.62, HBA 8, HBD 1, PSA 108.54, QED 0.54
Compound (SMILES): Cn1cc(-c2nc([C@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CCC3)no2)cn1
InChIKey: DBGVUJWUDNGOBJ-QFIPXVFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 401.47, ALogP 3.62, HBA 8, HBD 1, PSA 108.54, QED 0.54
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4ccc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: AKHAUJKTKYSPFH-VWLOTQADSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 457.54, ALogP 3.38, HBA 8, HBD 1, PSA 115.96, QED 0.45
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: QGPXEIMWTKWHMH-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Affinity Biochemical interaction (Binding assay (measuring radio-labeled ligand [125I]-L-691831(PE NEX084) displacement)) EUB0000749a ALOX5AP
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 458.53, ALogP 2.78, HBA 9, HBD 1, PSA 128.85, QED 0.45
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)cn4)cc3)C3CC3)no2)cn1
InChIKey: CKXBFLPTMVEEMW-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.53, ALogP 2.78, HBA 9, HBD 1, PSA 128.85, QED 0.45
Compound (SMILES): CNc1ncc(-c2ccc([C@](C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1
InChIKey: RSBXBWGJEUGOFA-VWLOTQADSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.55, ALogP 3.24, HBA 9, HBD 1, PSA 114.86, QED 0.42
Compound (SMILES): CCNc1ncc(-c2ccc(C(C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1
InChIKey: SRXUXZDZJCWVJC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.58, ALogP 3.63, HBA 9, HBD 1, PSA 114.86, QED 0.38
Compound (SMILES): CC(C)Nc1ncc(-c2ccc([C@](C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1
InChIKey: KXQKCPIYJPBSDQ-MHZLTWQESA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.61, ALogP 4.01, HBA 9, HBD 1, PSA 114.86, QED 0.37
Compound (SMILES): CN(C)CCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: KDIHNMYGWTUGIV-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.54, ALogP 3.25, HBA 9, HBD 1, PSA 111.78, QED 0.44
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: DQZAEYUQSKTFAR-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.53, ALogP 3.46, HBA 9, HBD 2, PSA 128.77, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1[nH]ncc1C(C)(C)O2
InChIKey: SFAYJQHFCNNGOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor transfected in HEK293 cells after 90 mins by liquid scintillation spectrophotometry
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.47, ALogP 4.46, HBA 4, HBD 1, PSA 72.05, QED 0.46
Compound (SMILES): CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1nn(C)cc1C(C)(C)O2
InChIKey: QIFMCIHXGQBWJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor transfected in HEK293 cells after 90 mins by liquid scintillation spectrophotometry
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.49, ALogP 4.47, HBA 5, HBD 0, PSA 61.19, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1c(cnn1CC)C(C)(C)O2
InChIKey: RKOHQJAHFFSOSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor transfected in HEK293 cells after 90 mins by liquid scintillation spectrophotometry
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 384.52, ALogP 4.95, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCCC1CCCCC1
InChIKey: ZEUXTNXHBYCGIB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 5.16, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): O=C(O)c1[nH]c2c(-c3ccccc3)cccc2c1CCCOc1cccc2ccccc12
InChIKey: KTRRVUAMYYAKSN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.5, ALogP 6.7, HBA 2, HBD 2, PSA 62.32, QED 0.29
Compound (SMILES): Cc1cc(OCCCN2CCC[C@H]2C)ccc1C1=NNC(=O)C2CC12
InChIKey: GFWKEDVJXFUFFR-RWBZWWBESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.46, ALogP 2.72, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): Cc1cc(OCCCN2CCC[C@@H]2C)ccc1C1=NNC(=O)C2CC12
InChIKey: GFWKEDVJXFUFFR-NNGSBXSVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.46, ALogP 2.72, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): Cc1cc(OCCCN2CCCCC2)ccc1C1=NNC(=O)C2CC12
InChIKey: GMWQPCQKDGDGCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.46, ALogP 2.72, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XOKHGSTOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XYPHTWIQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: YXFMHHXNIYGNKK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 435.52, ALogP 7.01, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1cccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIKey: ODUPCPNFTKYSCI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 435.52, ALogP 7.01, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)cc1
InChIKey: KSYDLXJTLGBEDR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 435.52, ALogP 7.01, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: ZFODCXXHTZVRJL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 548.68, ALogP 6.81, HBA 5, HBD 1, PSA 63.93, QED 0.19
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: CQDRSEXLCHYADG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.7, ALogP 5.85, HBA 7, HBD 1, PSA 81.75, QED 0.21
Compound (SMILES): Cc1nn(C)c(COc2ccccc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: BICFZVJFUDVOCT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 658.8, ALogP 7.12, HBA 8, HBD 1, PSA 90.98, QED 0.13
Compound (SMILES): CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CCNCC4)cc3)c2n1CCN1CCOCC1
InChIKey: ROIUCPMHEWDTOL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 770.97, ALogP 7.01, HBA 11, HBD 1, PSA 95.25, QED 0.09
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIKey: MSMXIHTVBMZGMZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 784.96, ALogP 6.79, HBA 10, HBD 1, PSA 114.53, QED 0.12
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: BDLPHNFWEAROFL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 821.01, ALogP 6.21, HBA 11, HBD 1, PSA 131.6, QED 0.12
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIKey: NIASFYVUSHCJAL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 835.04, ALogP 6.6, HBA 11, HBD 1, PSA 131.6, QED 0.11
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCc3c(-c4cccc5c(CCCOc6cccc7ccccc67)c(C(=O)O)n(CCN6CCOCC6)c45)c(C)nn3C)cc2)CC1
InChIKey: WQKFREHFWILTPV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 849.07, ALogP 6.99, HBA 11, HBD 1, PSA 131.6, QED 0.1
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: XMVAWGSQPHFXKU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 850.05, ALogP 6.05, HBA 11, HBD 1, PSA 134.84, QED 0.11
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: VCBMQTXOOQJRBY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 892.09, ALogP 5.82, HBA 12, HBD 1, PSA 144.07, QED 0.12
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)n(Cc5cccnc5)c34)cc2)CC1
InChIKey: VKKQBUSCPZGZBT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 762.91, ALogP 7.9, HBA 9, HBD 1, PSA 114.95, QED 0.12
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(F)cc2)CCC2(CCNCC2)C1
InChIKey: QHIZCDREFZNGBI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.42, ALogP 1.4, HBA 5, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: RZQCWUNWENLXFE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.46, ALogP 1.27, HBA 6, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: GHWPTWVNZOSEBR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccc(Oc2cccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)c2)cc1
InChIKey: GCMYZCWWNHCRJP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccc(Oc2ccccc2S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: JONRIZRYNPVHFC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: PJTIDEQBVYCKIC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: MVYFKOXRGAPNAN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.55, ALogP 3.74, HBA 7, HBD 3, PSA 113.96, QED 0.37
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(NCc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: LSKFDQCNRGUBOL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 527.57, ALogP 3.77, HBA 7, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: BJBBGWSFUXQTAD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.55, ALogP 3.36, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: XGAABSVAAOEGKA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.63, ALogP 4.35, HBA 6, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: JVKDGTTXLCSABF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.53, ALogP 3.65, HBA 7, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): O=C(c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1)N1CCCC1
InChIKey: CQORHEXIKLKTGU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 527.64, ALogP 3.29, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: CPHDTZDAGOQCET-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 487.62, ALogP 3.11, HBA 7, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cn1
InChIKey: LTJSRJHCFOHUDW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.54, ALogP 2.45, HBA 8, HBD 3, PSA 126.85, QED 0.44
Compound (SMILES): COc1cccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)c1
InChIKey: FIQXBPSAOMLPLJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: VPRBKPRUOSPYMW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CNC(=O)c1cccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)c1
InChIKey: BXWCXHOLABLTBZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CNC(=O)c1ccccc1Oc1ccc(S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: MCNYTLRBBWYLSQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1OC
InChIKey: WQJPTWWOCNRCBI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 517.6, ALogP 2.42, HBA 8, HBD 4, PSA 143.06, QED 0.32
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCC2(CCNCC2)C1
InChIKey: RCSJFBBGCSVIIU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.55, ALogP 2.84, HBA 6, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: NKVXPWMSTSLIPX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.61, ALogP 2.2, HBA 7, HBD 4, PSA 133.83, QED 0.34
Compound (SMILES): O=C1CCCN1CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCC3(CCNCC3)C2)cc1
InChIKey: MFBLVISEWUOWKU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 465.57, ALogP 1.26, HBA 7, HBD 3, PSA 125.04, QED 0.41
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(CCNCC2)C1
InChIKey: MKCKIGOKGYMJOH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 548.97, ALogP 4.6, HBA 7, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCN(C)CC4)C3)cc2)cc1
InChIKey: ZQKGUWOTJVDTGX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.58, ALogP 3.4, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCN(CCC(F)(F)F)CC4)C3)cc2)cc1
InChIKey: VUEMJXMTPAGVNJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.6, ALogP 4.72, HBA 7, HBD 2, PSA 105.17, QED 0.36
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCN(C(C)=O)CC4)C3)cc2)cc1
InChIKey: DYBVZAZWVGRLPI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.59, ALogP 3.32, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: AYPBWVMVAOAQCE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.56, ALogP 2.49, HBA 8, HBD 3, PSA 131.03, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: FNFHIYYWCVXHOL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 515.59, ALogP 1.84, HBA 8, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-DEOSSOPVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-XMMPIXPASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1
InChIKey: UDMSNYGPWRZYKM-UHFFFAOYSA-N
Target: Succinate-ubiquinone oxidoreductase (PROTEIN COMPLEX), Sus scrofa
UniProt: D0VWV4
Assay: Inhibition of porcine heart SQR in SCR complex assessed as reduction in ubiquinol-cytochrome c reductase (complex 3) activity by measuring cytochrome c level using succinate and DCIP substrate at 23 degC by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.43, ALogP 5.94, HBA 7, HBD 1, PSA 82.18, QED 0.25
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-ZNBHNGSHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-ZPMIJRNTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-SJUVJREQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3-H4 peptide as substrate assessed as H2O2 produced after 15 mins by amplex red assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-BAUONJEJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3-H4 peptide as substrate assessed as H2O2 produced after 15 mins by amplex red assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QZCMROJSSNRQQT-UJWBSGRQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 746.87, ALogP 1.61, HBA 6, HBD 9, PSA 244.18, QED 0.04