lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccc(F)cc1)CCN(C)C3
InChIKey: BFYREPOKALKNEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HE293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 392.48, ALogP 2.41, HBA 7, HBD 0, PSA 67.57, QED 0.5
Compound (SMILES): CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCNC3
InChIKey: PECYJYPCLALBSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HE293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 343.41, ALogP 1.25, HBA 7, HBD 2, PSA 88.39, QED 0.74
Compound (SMILES): CNc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: CHVVPMVMKPMDFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG channel expressed in HEK297 cells after 3 to 8 mins by voltage clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.44, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CNc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: SEVXABCKYJPXBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 371.47, ALogP 1.9, HBA 7, HBD 1, PSA 79.6, QED 0.76
Compound (SMILES): CNc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: UTVAWPABNJHKFI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in african green monkey COS1 cells assessed as induction of RXRE transcriptional activity after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 333.39, ALogP 2.6, HBA 5, HBD 2, PSA 77.12, QED 0.6
Compound (SMILES): CNCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: OCXISFCAUYVRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in african green monkey COS1 cells assessed as induction of RXRE transcriptional activity after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 2.4, HBA 5, HBD 2, PSA 77.12, QED 0.44
Compound (SMILES): NCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: AEJWFHDNVYSNLA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in african green monkey COS1 cells assessed as induction of RXRE transcriptional activity after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 319.36, ALogP 2.14, HBA 5, HBD 2, PSA 91.11, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: OAMSLKFEKYILAD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in african green monkey COS1 cells assessed as induction of RXRE transcriptional activity after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 41400 nM (pChEMBL 4.382999897003174)
Descriptors: MW 361.4, ALogP 2.52, HBA 5, HBD 2, PSA 94.19, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c3c(n(CCCO)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: JBTNBSPQXSODJB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 362.39, ALogP 2.55, HBA 5, HBD 2, PSA 88.4, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: OLWOCZFUTMSJAT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 331.39, ALogP 2.44, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): C#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: DTKGFUCTXXESLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.39, ALogP 2.11, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(C#Cc4ccc(OC(F)(F)F)cc4)cc3C2)c1
InChIKey: XFRVQUZYEUJSHG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 501.48, ALogP 4.43, HBA 4, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CC=CCC2)c1
InChIKey: ZHBUIKFYTRKKGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 267.31, ALogP 1.34, HBA 3, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
InChIKey: KOKBEXZEABMYFP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.4, ALogP 2.19, HBA 4, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: VLBSLQVQWAJURT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 303.34, ALogP 2.14, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ccnc2n1
InChIKey: YLMPCKDYBHCDDQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.26, ALogP 3.8, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): Cc1nc(Nc2cnc3ccccc3c2)c2nc[nH]c2n1
InChIKey: KTIYNVSAJVEUBN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): Cc1nc(Nc2ccc3ncccc3c2)c2nc[nH]c2n1
InChIKey: CUJNYTNSAIPXSV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): Cc1nc(Nc2n[nH]cc2C#N)c2nc[nH]c2n1
InChIKey: CLCQVEJDKASCKR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.23, ALogP 1, HBA 6, HBD 3, PSA 118.96, QED 0.61
Compound (SMILES): Cc1nc(Nc2ccc3cc4ccccc4cc3c2)c2nc[nH]c2n1
InChIKey: BIPMGIPWDJKMJX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 325.38, ALogP 4.71, HBA 4, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)c2nncn2n1
InChIKey: XOZAIDMDJNOPDH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.31, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1nc(Nc2ccc3ccccc3c2)c2cn[nH]c2n1
InChIKey: XOQJNNTUNIGOQG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1nc(Nc2ccc3ccccc3c2)c2nc[nH]c2n1
InChIKey: FTOLTNPJCBKINU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2nccc2n1
InChIKey: JZZRQHVMJRITOM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.33, ALogP 3.93, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2c1
InChIKey: LJNQUFNAPSEWNB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli DH5alpha using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 274.33, ALogP 3.93, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2ccnc2n1
InChIKey: FCWAOKOURZOFEA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.33, ALogP 3.93, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: LYQIPPIKBDJCIV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.26, ALogP 2.7, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)n2ncnc2n1
InChIKey: JGLAMWXHFKKHKQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using 2,6-dichoroindophenol substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.69, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)oc1C
InChIKey: CYAOFXZCLRRUOL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 275.26, ALogP 2.55, HBA 4, HBD 3, PSA 99.77, QED 0.75
Compound (SMILES): Cc1oc(C(N)=O)cc1COc1ccccc1C(N)=O
InChIKey: LHNKAKMIKQLNCA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 122000 nM (pChEMBL 3.9100000858306885)
Descriptors: MW 274.28, ALogP 1.36, HBA 4, HBD 2, PSA 108.55, QED 0.86
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1cccc(O)c1
InChIKey: PESOSUFSXBILOI-CXUHLZMHSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 240.26, ALogP 2.24, HBA 3, HBD 2, PSA 75.68, QED 0.81
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1cccc(O)c1O
InChIKey: BEOFBWOWYHFKQH-LZYBPNLTSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.26, ALogP 1.95, HBA 4, HBD 3, PSA 95.91, QED 0.58
Compound (SMILES): O=C(O)c1cccc(Nc2nc3ccccc3[nH]2)c1
InChIKey: CKJQADZFMZAUTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 142000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 253.26, ALogP 3, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(C(=O)O)ccc2C)nc(C)n1
InChIKey: ADVCNTXYIOLPAF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 144000 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 257.29, ALogP 2.84, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): O=C(O)c1cccc(NCC(=O)c2ccccc2)c1
InChIKey: UAMBHZPHFACBBC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 255.27, ALogP 2.68, HBA 3, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: FEPILVGKCQHGLG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 111000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 291.33, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): Cc1ccn(Cc2cc(C(=O)O)c3ccccc3n2)n1
InChIKey: IVPLAALQJVNYEU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 117000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 267.29, ALogP 2.49, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2cccc(O)c2)nc2ccccc12
InChIKey: VECNLFVATDBRIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 265.27, ALogP 3.31, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): O=C(O)COc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: ZLWOHWRZIZVLTP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 2.41, HBA 4, HBD 1, PSA 76.74, QED 0.58
Compound (SMILES): O=C(O)CNC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: IYVQEMNZLUBXEK-WQLSENKSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 273.29, ALogP 1.26, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=CN1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: LGCZKSSXNKKEHL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 268.32, ALogP 1.75, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C(CSc1ncnc2[nH]cnc12)Nc1ccccn1
InChIKey: YGBWQYJJFMGTDY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 286.32, ALogP 1.48, HBA 6, HBD 2, PSA 96.45, QED 0.56
Compound (SMILES): O=C(CC1SC(=O)NC1=O)Nc1ccccc1O
InChIKey: QIQMFRHXYDLILE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 266.28, ALogP 1.07, HBA 5, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): O=C(NCc1cc(=O)[nH]cn1)c1cc2ccccn2n1
InChIKey: BDROXCCZTCECJM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 118000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 269.26, ALogP 0.35, HBA 5, HBD 2, PSA 92.15, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1.O=S(=O)(O)O
InChIKey: OVMQIVIYKXXEIT-TYYBGVCCSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of 7-dehydroxycholesterol reductase-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate after 24 hrs GC/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.91, ALogP 3.91, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(N)=O)n(-c3ccccc3)n2)CC1
InChIKey: BATFERYXLOIMMT-UNMCSNQZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 627.66, ALogP -0.01, HBA 10, HBD 3, PSA 206.7, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC)n(-c3ccccc3)n2)CC1
InChIKey: UURXPCDHDPCBPQ-GMAHTHKFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 641.68, ALogP 0.25, HBA 10, HBD 3, PSA 192.71, QED 0.29
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1-c1ccccc1
InChIKey: KWCKTXOCWXSWQQ-UPVQGACJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 655.71, ALogP 0.64, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1-c1ccccc1
InChIKey: FDVYOFZFOFXCOF-ZCYQVOJMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 669.74, ALogP 1.03, HBA 10, HBD 3, PSA 192.71, QED 0.26
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC(C)C)n(-c3ccccc3)n2)CC1
InChIKey: VSFXRBVCYLPUQF-ZCYQVOJMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 669.74, ALogP 1.03, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC(C)(C)C)n(-c3ccccc3)n2)CC1
InChIKey: PPEVADRKIKQWMG-ZCYQVOJMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 683.76, ALogP 1.42, HBA 10, HBD 3, PSA 192.71, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CC3)n(-c3ccccc3)n2)CC1
InChIKey: COIKTPDPNIFSEY-ZCYQVOJMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 667.72, ALogP 0.78, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@@H]3C(=O)NC3CC3)n(-c3ccccc3)n2)CC1
InChIKey: COIKTPDPNIFSEY-UKILVPOCSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 667.72, ALogP 0.78, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: FLUYZJFNZSOIKH-AHWVRZQESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y1 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 681.75, ALogP 1.17, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCCC3)n(-c3ccccc3)n2)CC1
InChIKey: RKMBNFRQEXWRGK-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 695.77, ALogP 1.56, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)N(C)C3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: IEACTJWJCQIDST-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 695.77, ALogP 1.52, HBA 10, HBD 2, PSA 183.92, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)OCC)c3ccc(C)cc3n2)CC1
InChIKey: PHDMSNZRDFPYNQ-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 586.64, ALogP 2.53, HBA 9, HBD 2, PSA 164.67, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3)n2)CC1
InChIKey: HPSHQEAEJMOGDO-NRFANRHFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y1 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 599.64, ALogP 2, HBA 10, HBD 2, PSA 169.6, QED 0.34
Compound (SMILES): CCOC(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1-c1ccccc1
InChIKey: AMKNFZWJYVUBKH-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 559.58, ALogP 1.08, HBA 10, HBD 2, PSA 169.6, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)C(C)(C)C)n(-c3ccccc3)n2)CC1
InChIKey: TYPZCJHOIWNBAR-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 571.63, ALogP 2.13, HBA 9, HBD 2, PSA 160.37, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)C3CC3)n(-c3ccccc3)n2)CC1
InChIKey: ORMSOLPCVAXNFM-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.59, ALogP 1.49, HBA 9, HBD 2, PSA 160.37, QED 0.4
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)C3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: UZXYCDYCNCJWCH-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 569.62, ALogP 1.88, HBA 9, HBD 2, PSA 160.37, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(N)=O)n(-c3ccccc3)n2)CC1
InChIKey: HEUZRBGWVKAZIH-KRWDZBQOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 530.54, ALogP 0, HBA 9, HBD 3, PSA 186.39, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N(CC)CC)n(-c3ccccc3)n2)CC1
InChIKey: VXUSTAVEUKPFFH-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 586.65, ALogP 1.38, HBA 9, HBD 2, PSA 163.61, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC[C@@H](O)C3)n(-c3ccccc3)n2)CC1
InChIKey: NYKNIJKWPCYBKO-RTWAWAEBSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 600.63, ALogP 0.11, HBA 10, HBD 3, PSA 183.84, QED 0.32
Compound (SMILES): O=C(CCC1=[N+]2C(C=C1)Cc1ccc(-c3cccs3)n1[B-]2(F)F)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RSOMSHNFTJIWMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human muscarinic M1 receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 766.73
Compound (SMILES): O=C(CCC1=[N+]2C(C=C1)Cc1ccc(-c3cccs3)n1[B-]2(F)F)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BCCYRCSRTUSFGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human muscarinic M1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 710.62
Compound (SMILES): O=C(CCC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc21)NCc1cn(CCOCCOCCOCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1
InChIKey: BHGIBKQRMXLQED-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1206.35
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: JLDUHYJPNRGFMT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1309.58
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: HCEMXUHTAYODLO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from SNAP-tagged vasopressin V2 receptor expressed in HEK293 cells by FRET assay
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1441.74
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc43)nn2)c2cc(S(=O)(=O)O)ccc21
InChIKey: ZFFXISNLLVHKAH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from SNAP-tagged vasopressin V2 receptor expressed in HEK293 cells by FRET assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1573.9
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc54)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: HZIQPNCFUHPXEI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1295.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7C)cc6)c6ccccc65)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: LPWMDCCFNBHCFI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1295.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc54)nn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: QTEFJXCUKLUHBA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1357.62
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7-c7ccccc7)cc6)c6ccccc65)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: IANFMKSURFPROC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1357.62
Compound (SMILES): CC(=O)NCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: NRPQUZCFMRCDRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in african green monkey COS1 cells assessed as induction of RXRE transcriptional activity after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 20910 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.4, ALogP 2.32, HBA 5, HBD 2, PSA 94.19, QED 0.43
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(Cl)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: IOVQGAQSMHUKLX-JAQLMMITSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 612.19, ALogP 5.74, HBA 5, HBD 3, PSA 102.72, QED 0.32
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cccc(Cl)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: ALPULXUSXBUSRV-KICRTILUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.2, ALogP 5.6, HBA 5, HBD 3, PSA 102.72, QED 0.33
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)c(Cl)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: DNFWLFJBLMKJGK-WZJNIGMMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 612.19, ALogP 5.74, HBA 5, HBD 3, PSA 102.72, QED 0.32
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(C#N)c(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: ZOLZWVKNNLWBEL-KICRTILUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 602.76, ALogP 4.96, HBA 6, HBD 3, PSA 126.51, QED 0.35
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(=O)O)CC4)cc32)CC1
InChIKey: DKYIPGKHWHDGRR-WZJNIGMMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 563.67, ALogP 4.4, HBA 5, HBD 3, PSA 119.79, QED 0.39
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(N)=O)CC4)cc32)CC1
InChIKey: JEOWLAWZNDXECM-GUOBSTCESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.69, ALogP 3.8, HBA 5, HBD 3, PSA 125.58, QED 0.41
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC[C@H]4C(N)=O)cc32)CC1
InChIKey: JRDOPDRKFYWQKZ-PWWKTKHKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.66, ALogP 3.56, HBA 5, HBD 3, PSA 125.58, QED 0.42
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to human ALK by Ambit titration assay
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC[C@H]4C(C)(C)O)cc32)CC1
InChIKey: KLTKUTYLBJJTIK-CKOJHNACSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 563.72, ALogP 4.84, HBA 5, HBD 3, PSA 102.72, QED 0.38
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)C4)cc32)CC1
InChIKey: ONVAKBGEQXXFKA-HIUHZLPASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.72, ALogP 4.7, HBA 5, HBD 3, PSA 102.72, QED 0.39
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CNCC(C)(C)O)cc32)CC1
InChIKey: GSZFEDLNFIMGJW-DKXQDJALSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 523.65, ALogP 3.97, HBA 5, HBD 4, PSA 111.51, QED 0.36
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CC(C(C)(C)O)C4)cc32)CC1
InChIKey: XYIFZPBVKQDGDV-WZJNIGMMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.69, ALogP 4.31, HBA 5, HBD 3, PSA 102.72, QED 0.41
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: FJFHEMLIRUMYDY-LDNJAJMQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.76, ALogP 4.95, HBA 5, HBD 3, PSA 102.72, QED 0.38
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cccc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: ZPOFDMHUQICKGG-KICRTILUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: GZYCQQBRSRIFII-JAQLMMITSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to human ALK by Ambit titration assay
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 595.74, ALogP 5.23, HBA 5, HBD 3, PSA 102.72, QED 0.35
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccncc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: LLAUFRFKIWGDST-VJXHGUGDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.74, ALogP 4.34, HBA 6, HBD 3, PSA 115.61, QED 0.4
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(C#N)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: QKAKGYZGWUVWRD-DBAYTGFXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.77, ALogP 4.82, HBA 6, HBD 3, PSA 126.51, QED 0.37
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cccnc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: GPMBDSSSJOAMQC-VJXHGUGDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.74, ALogP 4.34, HBA 6, HBD 3, PSA 115.61, QED 0.4
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)c(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: KHQPQLNHFIMZNR-WZJNIGMMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 595.74, ALogP 5.23, HBA 5, HBD 3, PSA 102.72, QED 0.35
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(C#N)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: PDTMWDAAOXMRKJ-MWXKMJIESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 602.76, ALogP 4.96, HBA 6, HBD 3, PSA 126.51, QED 0.35
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cccc(C#N)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: YDKZPTLNEHGSKK-XBMBGIQASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.77, ALogP 4.82, HBA 6, HBD 3, PSA 126.51, QED 0.37
Compound (SMILES): C=CCNS(=O)(=O)c1cccc(C(=O)/N=c2\[nH]c3cc(CN4CCCCC4)ccc3n2[C@H]2CC[C@@H](CO)CC2)c1
InChIKey: LWJAHJMKAARBCO-WZJNIGMMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 565.74, ALogP 3.88, HBA 6, HBD 3, PSA 119.79, QED 0.34
Compound (SMILES): COC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
InChIKey: NFTRTTWPZBZTLY-ZRZAMGCNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.61, ALogP 4.6, HBA 5, HBD 1, PSA 79.69, QED 0.55
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
InChIKey: RWKNRLGOICGALE-PSWAGMNNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.63, ALogP 4.99, HBA 5, HBD 1, PSA 79.69, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
InChIKey: NIRLITQVKCCNQC-PSWAGMNNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.65, ALogP 4.56, HBA 4, HBD 2, PSA 82.49, QED 0.53
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
InChIKey: BLSATZZXNZERJU-WMPKNSHKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 515.7, ALogP 5.3, HBA 4, HBD 1, PSA 73.7, QED 0.46
Compound (SMILES): NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
InChIKey: VMVVFZRSSKDHBL-GRGXKFILSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 459.59, ALogP 3.91, HBA 4, HBD 2, PSA 96.48, QED 0.61
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
InChIKey: WWRKLZVAEXLOPU-PLQXJYEYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.68, ALogP 4.95, HBA 4, HBD 2, PSA 82.49, QED 0.5
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccccc32)CC1
InChIKey: LWSPHJKMWOBFHJ-IZAXUBKRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 422.5, ALogP 4.11, HBA 3, HBD 2, PSA 79.25, QED 0.66
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
InChIKey: BBWSAFVLKPDZKZ-GUOBSTCESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.67, ALogP 5.09, HBA 4, HBD 2, PSA 82.49, QED 0.48