lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(Nc2ncnc3sccc23)c1
InChIKey: WKUSRXUEHXLVPW-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 261.74, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Clc1cccc(NC2CCc3ccccc32)c1
InChIKey: PLZZRRZEOYROCT-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 243.74, ALogP 4.44, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): COc1ccc(-c2c(C(=O)Nc3ccc(Oc4ccnc5cc(-c6cn(C)cn6)sc45)c(F)c3)cnn2-c2ccccc2)cc1
InChIKey: ZDXDHMLGICQFIF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.68, ALogP 7.74, HBA 9, HBD 1, PSA 96.09, QED 0.19
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccncc5)cc4F)c3s2)c1
InChIKey: AOGXCFNIXJUZFF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.64, ALogP 7.13, HBA 9, HBD 1, PSA 99.75, QED 0.21
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccsc5)cc4F)c3s2)c1
InChIKey: OQUIMQFXKJQTLD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 592.68, ALogP 7.79, HBA 9, HBD 1, PSA 86.86, QED 0.2
Compound (SMILES): O=C1Nc2ccccc2S(=O)(=O)n2cccc21
InChIKey: YFQITVQKXXTTMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.26, ALogP 1.29, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): CN1C(=O)c2cccn2S(=O)(=O)c2ccccc21
InChIKey: YFWBVALDBYKUBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.29, ALogP 1.32, HBA 4, HBD 0, PSA 59.38, QED 0.72
Compound (SMILES): CCN1C(=O)c2cccn2S(=O)(=O)c2ccccc21
InChIKey: NMDYVZYBVNOENA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.32, ALogP 1.71, HBA 4, HBD 0, PSA 59.38, QED 0.8
Compound (SMILES): CC(C)N1C(=O)c2cccn2S(=O)(=O)c2ccccc21
InChIKey: GEFCLBVRAOVNLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.34, ALogP 2.09, HBA 4, HBD 0, PSA 59.38, QED 0.81
Compound (SMILES): C=CCN1C(=O)c2cccn2S(=O)(=O)c2ccccc21
InChIKey: WVBYTKNDXADPLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.33, ALogP 1.87, HBA 4, HBD 0, PSA 59.38, QED 0.79
Compound (SMILES): CCN1C(=O)c2cccn2S(=O)(=O)c2ccc(Cl)cc21
InChIKey: JJRYFZDDUFFZRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.76, ALogP 2.36, HBA 4, HBD 0, PSA 59.38, QED 0.81
Compound (SMILES): CCN1C(=O)c2cccn2S(=O)(=O)c2cc(Cl)ccc21
InChIKey: SDVPPJACXOWNCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 310.76, ALogP 2.36, HBA 4, HBD 0, PSA 59.38, QED 0.81
Compound (SMILES): C=CCN1C(=O)c2cccn2S(=O)(=O)c2cc(Cl)ccc21
InChIKey: BZRSOUDJMBAFMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.77, ALogP 2.52, HBA 4, HBD 0, PSA 59.38, QED 0.8
Compound (SMILES): C/C=C/CN1C(=O)c2cccn2S(=O)(=O)c2cc(Cl)ccc21
InChIKey: ZELVILVJILVDHZ-NSCUHMNNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.8, ALogP 2.91, HBA 4, HBD 0, PSA 59.38, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2S(=O)(=O)n2cccc21
InChIKey: KWJGLOYDUZSVJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 282.71, ALogP 1.94, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CN1C(=O)c2cccn2S(=O)(=O)c2cc(Cl)ccc21
InChIKey: CNAHAKFFGMVAMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.74, ALogP 1.97, HBA 4, HBD 0, PSA 59.38, QED 0.75
Compound (SMILES): CCC1(CC=C(C)C)Sc2ccccc2-n2cccc2C1=O
InChIKey: DKHQWHRYYQQMOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 311.45, ALogP 5.27, HBA 3, HBD 0, PSA 22, QED 0.72
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1
InChIKey: HQFWWFCJWZXHFM-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 340.41, ALogP 2.32, HBA 7, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CCO)n1
InChIKey: SZEYAOKHLPDWFZ-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human NK-3 receptor and a construct that encodes the photoprotein apoaequorin were used for this assay. The antagonist activity of compounds of the invention is measured following pre-incubation (3 minutes) of the compound (at various concentrations) with the cells, followed by addition of the reference agonist (NKA) at a final concentration equivalent to the EC80 (3 nM) and recording of emitted light (FDSS 6000 Hamamatsu) over the subsequent 90-second period. The intensity of the emitted light is integrated using the reader software. Compound antagonist activity is measured based on the concentration-dependent inhibition of the luminescence response to the addition of Neurokinin A.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 388.43, ALogP 1.82, HBA 8, HBD 1, PSA 97.03, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2cnc3ccc(=O)n(CCN4CCC(c5nc6cc(Cl)ccc6[nH]5)CC4)c3c2)cc1
InChIKey: CQZKMSJQDJBXSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 579.08, ALogP 4.25, HBA 8, HBD 2, PSA 136.2, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc3ccc(=O)n(CCN4CCC(NCc5ccc6c(n5)NC(=O)CO6)CC4)c3n2)cc1
InChIKey: MIRDMQMKFMHKMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.68, ALogP 1.82, HBA 11, HBD 3, PSA 170.77, QED 0.26
Compound (SMILES): Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2cc1C#N
InChIKey: XJBRZHSMORVYMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 583.67, ALogP 3.77, HBA 9, HBD 2, PSA 159.99, QED 0.29
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(Oc5ccc(S(N)(=O)=O)cc5)cc43)CC2)cc1Cl
InChIKey: REPFMNPRIBONKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 583.11, ALogP 3.45, HBA 9, HBD 2, PSA 132.44, QED 0.31
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(Oc5ccc(S(N)(=O)=O)cc5)cc43)CC2)cc1C#N
InChIKey: JKFKPQNBIQQLQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.68, ALogP 2.67, HBA 10, HBD 2, PSA 156.23, QED 0.31
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6cncnc6)nc54)CC3)nc2N1
InChIKey: VVKPYCRUFDVEOY-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 528.57, ALogP 1.96, HBA 11, HBD 2, PSA 136.39, QED 0.35
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6ccon6)nc54)CC3)nc2N1
InChIKey: VCZYGEUXYUDQEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.55, ALogP 2.16, HBA 11, HBD 2, PSA 136.64, QED 0.36
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(Oc6ccon6)cc54)CC3)nc2N1
InChIKey: HXCDTJYGISYPIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.55, ALogP 2.16, HBA 11, HBD 2, PSA 136.64, QED 0.36
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)CC3)nc2N1
InChIKey: QTVDOOXOPFOZSP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.59, ALogP 2.56, HBA 10, HBD 2, PSA 123.5, QED 0.36
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(Oc6cncc(F)c6)cc54)CC3)nc2N1
InChIKey: PVMNTCQETHBFBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 545.58, ALogP 2.7, HBA 10, HBD 2, PSA 123.5, QED 0.34
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(O[C@@H]6CCOC6)cc54)CC3)nc2N1
InChIKey: WAVHAGZFFINPKM-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.59, ALogP 1.54, HBA 10, HBD 2, PSA 119.84, QED 0.46
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(O[C@H]6CCOC6)cc54)CC3)nc2N1
InChIKey: WAVHAGZFFINPKM-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.59, ALogP 1.54, HBA 10, HBD 2, PSA 119.84, QED 0.46
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(OCc6ccccn6)cc54)CC3)nc2N1
InChIKey: MNWIDQPCFXVVRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.61, ALogP 2.35, HBA 10, HBD 2, PSA 123.5, QED 0.33
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(OCc6cccnn6)cc54)CC3)nc2N1
InChIKey: NLFMOVGVGLEJHC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.6, ALogP 1.75, HBA 11, HBD 2, PSA 136.39, QED 0.32
Compound (SMILES): Cn1ccc(COc2cnc3ccc(=O)n(CCN4CCC(NCc5ccc6c(n5)NC(=O)CO6)CC4)c3c2)n1
InChIKey: GISBAKKWFIFRHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.62, ALogP 1.69, HBA 11, HBD 2, PSA 128.43, QED 0.32
Compound (SMILES): O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(Oc6ccon6)cc54)C[C@@H]3F)nc2N1
InChIKey: NRWKEMOZVPFPJY-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.54, ALogP 2.1, HBA 11, HBD 2, PSA 136.64, QED 0.35
Compound (SMILES): O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)C[C@@H]3F)nc2N1
InChIKey: SUSQQRMJLSDTHG-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 545.58, ALogP 2.51, HBA 10, HBD 2, PSA 123.5, QED 0.34
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Cl)nc54)CC3)nc2N1
InChIKey: OTIXAUHGUCYHBD-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.95, ALogP 2.03, HBA 8, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1Cl
InChIKey: NXNCVAQPAVCKBK-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.93, ALogP 3.15, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6cccnc6)nc54)CC3)nc2N1
InChIKey: OFHHNHGRVODFKG-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 527.59, ALogP 2.56, HBA 10, HBD 2, PSA 123.5, QED 0.36
Compound (SMILES): c1ccc(Cc2cn[nH]c2C2CCN(Cc3ccncc3)CC2)cc1
InChIKey: DZLOTZYSSWSJCR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 assessed as reduction in fusion of effector cells expressing JRFL envelope (CCR5-tropic/CD4-dependent) with human HeLa-C14 target cells expressing CD4, CCR5, and CXCR4) by luciferase readout
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 332.45, ALogP 3.78, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1ncc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)cn1
InChIKey: ZFCVBEGVMSSCFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1beta form CCR5 (unknown origin)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 363.47, ALogP 3.18, HBA 5, HBD 1, PSA 66.93, QED 0.73
Compound (SMILES): O=C(NCc1cccc(NC(=O)c2cnc3ccccn23)c1)Nc1ccccc1
InChIKey: XVBSTEJSDUMWMA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.43, ALogP 3.91, HBA 4, HBD 3, PSA 87.53, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
InChIKey: JHKCROCKUJZVRL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 399.45, ALogP 4.22, HBA 4, HBD 3, PSA 87.53, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
InChIKey: ZPVUIOVIUFJGHO-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 417.44, ALogP 4.36, HBA 4, HBD 3, PSA 87.53, QED 0.45
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
InChIKey: WRRRUTZYQAQDCB-KRWDZBQOSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.48, ALogP 4.78, HBA 4, HBD 3, PSA 87.53, QED 0.44
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
InChIKey: WRRRUTZYQAQDCB-QGZVFWFLSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.48, ALogP 4.78, HBA 4, HBD 3, PSA 87.53, QED 0.44
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
InChIKey: GGYCEOGBOJBECJ-INIZCTEOSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.47, ALogP 4.92, HBA 4, HBD 3, PSA 87.53, QED 0.42
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc2ccccn12
InChIKey: NYXRKQFTVBKFDC-INIZCTEOSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 466.46, ALogP 5.4, HBA 4, HBD 2, PSA 75.5, QED 0.41
Compound (SMILES): Cc1ccc([C@H](C)Nc2nc3cc(F)ccc3o2)cc1NC(=O)c1cnc2ccccn12
InChIKey: YLTBELFOTTYXRF-HNNXBMFYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.46, ALogP 5.35, HBA 6, HBD 2, PSA 84.46, QED 0.39
Compound (SMILES): Clc1cccc(Nc2n[nH]c3ccccc23)c1
InChIKey: WMEJXKVBKAQAOD-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 243.7, ALogP 3.96, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Fc1cccc(Nc2n[nH]c3ccccc23)c1
InChIKey: CLNCXYIOEDWCDS-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 227.24, ALogP 3.45, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): Fc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
InChIKey: LDQWKOLMCZOOLC-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 261.69, ALogP 4.1, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Clc1cccc(Nc2n[nH]c3ccc(Cl)cc23)c1
InChIKey: UAADTKGBIANHRO-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 278.14, ALogP 4.61, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Clc1cccc(Nc2n[nH]c3ccc(Br)cc23)c1
InChIKey: MVICOBWRRZQMNQ-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.59, ALogP 4.72, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Cc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
InChIKey: QZJZCOUKYWKZOF-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 257.72, ALogP 4.27, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
InChIKey: FJUKEFAJSAAXSJ-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 311.69, ALogP 4.98, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): COc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
InChIKey: KDHDBHGICNAFKA-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 273.72, ALogP 3.97, HBA 3, HBD 2, PSA 49.94, QED 0.76
Compound (SMILES): FC(F)(F)Oc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
InChIKey: WAGHCIKISGKUDV-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.69, ALogP 4.86, HBA 3, HBD 2, PSA 49.94, QED 0.72
Compound (SMILES): Nc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: UVVXJXVTBMYNEJ-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 281.14, ALogP 3.83, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: ROKXEHQOCJKODG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 610.7, ALogP 7.84, HBA 8, HBD 5, PSA 152.36, QED 0.15
Compound (SMILES): CC(C)C(C1=C(O)c2ccccc2C1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: AJEUANSDIAGOGR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 630.69, ALogP 7.84, HBA 8, HBD 5, PSA 152.36, QED 0.12
Compound (SMILES): CC(C)C(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c1O
InChIKey: UGSQMVJISOWVIL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 664.71, ALogP 8.24, HBA 8, HBD 5, PSA 152.36, QED 0.1
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c1O
InChIKey: DUJNKFRVMZWOTC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 692.76, ALogP 9.16, HBA 8, HBD 5, PSA 152.36, QED 0.07
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c1O
InChIKey: QOPLBCDRMDWDJJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 678.74, ALogP 8.63, HBA 8, HBD 5, PSA 152.36, QED 0.1
Compound (SMILES): O=C1C(C(c2ccccc2)c2c(O)c(C(=O)c3ccccc3)c(O)c(C(C3=C(O)c4ccccc4C3=O)c3ccccc3)c2O)=C(O)c2ccccc21
InChIKey: ZMCIEYYWUKVOEC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 698.73, ALogP 8.63, HBA 8, HBD 5, PSA 152.36, QED 0.1
Compound (SMILES): Cc1ncc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: FETRXICILYMBJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 238.27, ALogP 1.3, HBA 4, HBD 1, PSA 86.19, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: MGDZQOHHFLKMNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 264.31, ALogP 1.87, HBA 4, HBD 1, PSA 86.19, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C3CCC3)o2)cc1
InChIKey: PBBIQBHCBITKSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 278.33, ALogP 2.26, HBA 4, HBD 1, PSA 86.19, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCCC3)o2)cc1
InChIKey: IIFWJDALYTYTSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 321.36, ALogP 1.23, HBA 5, HBD 1, PSA 106.5, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCOCC3)o2)cc1
InChIKey: SOQNRUUJLGNHDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 337.36, ALogP 0.46, HBA 6, HBD 1, PSA 115.73, QED 0.87
Compound (SMILES): Cc1ncc(-c2ccc(C)c(S(N)(=O)=O)c2)o1
InChIKey: POKIIWSBPGJNOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 252.29, ALogP 1.61, HBA 4, HBD 1, PSA 86.19, QED 0.88
Compound (SMILES): Cc1ccc(-c2cnc(C3CC3)o2)cc1S(N)(=O)=O
InChIKey: ZOGPNHMBZBNCEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 278.33, ALogP 2.17, HBA 4, HBD 1, PSA 86.19, QED 0.93
Compound (SMILES): Cc1ccc(-c2cnc(C3CCC3)o2)cc1S(N)(=O)=O
InChIKey: BRRDJFXMUYHUPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 292.36, ALogP 2.56, HBA 4, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): COc1ccc(-c2cnc(C)o2)cc1S(N)(=O)=O
InChIKey: UFOFIQYBLGAINB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.29, ALogP 1.31, HBA 5, HBD 1, PSA 95.42, QED 0.9
Compound (SMILES): COc1ccc(-c2cnc(C3CC3)o2)cc1S(N)(=O)=O
InChIKey: FESZAJORNPRUGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.33, ALogP 1.88, HBA 5, HBD 1, PSA 95.42, QED 0.93
Compound (SMILES): COc1ccc(-c2cnc(C3CCC3)o2)cc1S(N)(=O)=O
InChIKey: ZVBHNUDORXRBHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.36, ALogP 2.27, HBA 5, HBD 1, PSA 95.42, QED 0.93
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)N3CCCC3)o2)cc1S(N)(=O)=O
InChIKey: XYQZIYUVBIVLDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 335.39, ALogP 1.53, HBA 5, HBD 1, PSA 106.5, QED 0.92
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)N3CCOCC3)o2)cc1S(N)(=O)=O
InChIKey: CJFYAZQKLRMHRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 351.38, ALogP 0.77, HBA 6, HBD 1, PSA 115.73, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCCC3)o2)cc1S(N)(=O)=O
InChIKey: ALGVXPQDJLDXSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 1.23, HBA 6, HBD 1, PSA 115.73, QED 0.89
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCOCC3)o2)cc1S(N)(=O)=O
InChIKey: BKVNPOOLGSNONG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.38, ALogP 0.47, HBA 7, HBD 1, PSA 124.96, QED 0.83
Compound (SMILES): Cc1ncc(-c2ccc(S(N)(=O)=O)s2)o1
InChIKey: KJEWGNVFHSWLJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.3, ALogP 1.36, HBA 5, HBD 1, PSA 86.19, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)s1
InChIKey: VNUMQJJSDXIAIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.34, ALogP 1.93, HBA 5, HBD 1, PSA 86.19, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C3CCC3)o2)s1
InChIKey: STXFCBKFAVBCIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 284.36, ALogP 2.32, HBA 5, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCCC3)o2)s1
InChIKey: ZWTIRPBEOWORBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 327.39, ALogP 1.29, HBA 6, HBD 1, PSA 106.5, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCOCC3)o2)s1
InChIKey: SEWMPRFPDFLTDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 343.39, ALogP 0.52, HBA 7, HBD 1, PSA 115.73, QED 0.87
Compound (SMILES): Cc1ncc(-c2csc(S(N)(=O)=O)c2)o1
InChIKey: SDOQJMXIWUGELD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 244.3, ALogP 1.36, HBA 5, HBD 1, PSA 86.19, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(-c2cnc(C3CC3)o2)cs1
InChIKey: DPYWLFJZXMRTTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 270.34, ALogP 1.93, HBA 5, HBD 1, PSA 86.19, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cc(-c2cnc(C3CCC3)o2)cs1
InChIKey: GZRZFYFDSMQOLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.36, ALogP 2.32, HBA 5, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): NS(=O)(=O)c1cc(-c2cnc(C(=O)N3CCCC3)o2)cs1
InChIKey: XITSHBBXCNVWIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.39, ALogP 1.29, HBA 6, HBD 1, PSA 106.5, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(-c2cnc(C(=O)N3CCOCC3)o2)cs1
InChIKey: KSDIJYIAZSTZHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 343.39, ALogP 0.52, HBA 7, HBD 1, PSA 115.73, QED 0.87
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccccc1
InChIKey: RKBPMDRKFVZSCF-CLLHQPRTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by luminometry
Measurement: EC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 896.84, ALogP 7.44, HBA 8, HBD 4, PSA 175.48, QED 0.11
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2F)c(F)c1)c1ccccc1
InChIKey: DLNOVEUNQKLEAR-CLLHQPRTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by luminometry
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 796.83, ALogP 5.69, HBA 8, HBD 4, PSA 175.48, QED 0.15
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2Cl)c(Cl)c1)c1ccccc1
InChIKey: ZZECRBRTOIHKOS-CLLHQPRTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by luminometry
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 829.74, ALogP 6.71, HBA 8, HBD 4, PSA 175.48, QED 0.13
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)C(C)(C)c1cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)ccc1-2)c1ccccc1
InChIKey: PECSNNWBUGRPAU-CDBYGCFJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by luminometry
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 800.91, ALogP 6.05, HBA 8, HBD 4, PSA 175.48, QED 0.15
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)C(F)(F)c1cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)ccc1-2)c1ccccc1
InChIKey: CCUVMKJCIIRLKV-CLLHQPRTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by luminometry
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 808.84, ALogP 5.86, HBA 8, HBD 4, PSA 175.48, QED 0.15
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: YDXUAMKMQQJWAK-SFHVURJKSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.57, ALogP 3.74, HBA 6, HBD 2, PSA 101.21, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1
InChIKey: SPBMXQRJXGLWKE-INIZCTEOSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.52, ALogP 4.04, HBA 6, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: GXFXJGPKQLBISM-CABZTGNLSA-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 407.57, ALogP 3.6, HBA 6, HBD 2, PSA 101.21, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1
InChIKey: CKGAFWUSDSPSPS-KCJUWKMLSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 459.52, ALogP 3.9, HBA 6, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@H](O)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: XMVOFDIKBUAEPY-QWRGUYRKSA-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.54, ALogP 2.32, HBA 7, HBD 3, PSA 121.44, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@@H](O)[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1
InChIKey: XPIFYYTYBFCEIT-ZJUUUORDSA-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 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 461.49, ALogP 2.62, HBA 7, HBD 3, PSA 121.44, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](F)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: XNYCSSIDOONLFV-KOLCDFICSA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.53, ALogP 3.3, HBA 6, HBD 2, PSA 101.21, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](O)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: JOOCEMIYLLRCTN-KOLCDFICSA-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 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 409.54, ALogP 2.32, HBA 7, HBD 3, PSA 121.44, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)N2C[C@@H](O)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: JOOCEMIYLLRCTN-ONGXEEELSA-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 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 409.54, ALogP 2.32, HBA 7, HBD 3, PSA 121.44, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: MCNSLFPRKDRJAG-YPMHNXCESA-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 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 436.61, ALogP 2.89, HBA 7, HBD 2, PSA 104.45, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C2(C)CC2)n1
InChIKey: LIWQBVRZOFDTHW-YPMHNXCESA-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 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 434.59, ALogP 2.65, HBA 7, HBD 2, PSA 104.45, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2C[C@@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: MCNSLFPRKDRJAG-AAEUAGOBSA-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 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 436.61, ALogP 2.89, HBA 7, HBD 2, PSA 104.45, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@@H]3C[C@@]32C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIKey: FOCKMJFNNZEFDP-MGNBDDOMSA-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 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 405.55, ALogP 3.35, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GVRKQRSTDMXZGX-VAQUTSCRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 939.91, ALogP 4.11, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HNLXDBKQNYDVCI-WFKCRPRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 981.99, ALogP 5.28, HBA 9, HBD 8, PSA 233.84, QED 0.03
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NKULLHQHASCPKR-CDYHHZRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 943.87, ALogP 3.86, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): CO[C@H]1C[C@@](CCN(C)CCCc2nc3ccccc3[nH]2)(OC(=O)C(C)C)[C@@H](C(C)C)c2ccc(F)cc21
InChIKey: HQBVENHUOCSWIS-DEDOGFMKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 523.69, ALogP 6.43, HBA 5, HBD 1, PSA 67.45, QED 0.29
Compound (SMILES): CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H](OCc2ccccc2)c2cc(F)ccc2[C@@H]1C(C)C
InChIKey: HCEKERAQUTWNGZ-QRWXSKHGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 599.79, ALogP 8, HBA 5, HBD 1, PSA 67.45, QED 0.16