lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: RNZUOLCQMZAVRT-DRTPXWCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: UEUPDYPUTTUXLJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-ZPNQYTIUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-4 receptor expressed on CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1178.84
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIKey: IJLXLZGJDSJGIQ-BILPMHSYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Dissociation constant for [3H]ORG2058 at human progesterone receptor at 288 K
Measurement: Kd = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): OC[C@H]1N[C@@H](c2n[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O
InChIKey: UMACXNRGXRACLJ-PRMBHOGLSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity of compound against bovine purine nucleoside phosphorylase (PNP)
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 267.25, ALogP -2.21, HBA 8, HBD 6, PSA 147.41, QED 0.36
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: DOQMCKFDYQAPMT-RKBYHFBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 797.99, ALogP 2.91, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UCKYOOZPSJFJIZ-XVKVHKPRSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Enzymatic Assay: The cytidine deaminase (CDA) enzymatic assay described by Cacciamani, T. et al., Arch. Biochem. Biophys. 1991, 290, 285-92; Cohen R. et al., J. Biol. Chem., 1971, 246, 7566-8; and Vincenzetti S. et al., Protein Expr. Purif. 1996, 8, 247-53 was used to determine the inhibitory activity (IC50) of compounds described herein. Using this assay, the IC50 of these compounds was determined by following the decrease of substrate (cytidine) caused by the deamination reaction catalyzed by CDA. Disappearance of substrate (cytidine) over time was monitored by the absorbance at 280 nm of the reaction. The assay reaction was carried out in potassium phosphate buffer (pH 7.4, 20 mM, containing 1 mM DTT) in a total volume of 100 ul in a 96-well plate format. The final reaction mixture contained cytidine (50 uM) and purified human recombinant CDA. Purified enzyme was diluted so as to produce an absorbance change of approximately 2 milli-absorbance units/minute.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 248.24, ALogP -2.84, HBA 6, HBD 5, PSA 122.49, QED 0.36
Compound (SMILES): O=C1NCC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QHDXLNWQRHMXSE-KFUBRKPTSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Cytidine Deaminase Inhibition in mouse Kidney
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.26, ALogP -2.8, HBA 6, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC[18F])c1=O
InChIKey: GGGMDKJPUXTDAW-SJPDSGJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: In vitro binding affinity for Adenosine A1 receptor of bovine cortex
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 322.38, ALogP 2.31, HBA 5, HBD 1, PSA 72.68, QED 0.89
Compound (SMILES): [3H]c1cccc(C2(N(C)C(C)=O)CCN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c1
InChIKey: DZOJBGLFWINFBF-YMLTZNMGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 Y247F mutant expressed in HEK293 cells assessed as [3H]IP accumulation after 45 mins
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-FOESNBFUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards cloned human somatostatin 4 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1192.48
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GNWBLLYJQXKPIP-ZOGIJGBBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]cnc5c4)CC3)cccc2c1
InChIKey: OTPPYWCIUOIPCN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.47, ALogP 4.08, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]ccc34)cc2)cc1
InChIKey: MDRPHHDESWTRFX-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]quinpirole from high affinity agonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 287.37, ALogP 2.78, HBA 0, HBD 1, PSA 23.55, QED 0.56
Compound (SMILES): Brc1ccc(-[n+]2cc[n+](Cc3ccccc3)cc2)c2cc[nH]c12
InChIKey: XRQBUGNQFZLQGU-UHFFFAOYSA-O
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Homo sapiens (human) dopamine D4.4 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 366.26, ALogP 3.54, HBA 0, HBD 1, PSA 23.55, QED 0.54
Compound (SMILES): Clc1ccc2[nH]ccc2c1-[n+]1cc[n+](Cc2ccccc2)cc1
InChIKey: NUZVTKAQWGCWOR-UHFFFAOYSA-O
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Homo sapiens (human) dopamine D4.4 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 321.81, ALogP 3.43, HBA 0, HBD 1, PSA 23.55, QED 0.56
Compound (SMILES): c1ccc(C[n+]2cc[n+](-c3cccc4[nH]cnc34)cc2)cc1
InChIKey: NVMWQGNZMUKJTG-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]quinpirole from high affinity agonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 288.35, ALogP 2.18, HBA 1, HBD 1, PSA 36.44, QED 0.58
Compound (SMILES): FC(F)(F)c1nc2c(-[n+]3cc[n+](Cc4ccccc4)cc3)cccc2[nH]1
InChIKey: ZVPRVTLQVCJGOP-UHFFFAOYSA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]quinpirole from high affinity agonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 356.35, ALogP 3.19, HBA 1, HBD 1, PSA 36.44, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: PPZTWULNRJVIQD-JXMROGBWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 240.31, ALogP 2.98, HBA 2, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc[nH]1
InChIKey: PUNZDUDEXOCVDM-CMDGGOBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc[nH]1
InChIKey: KYXZRVWDPKJJNO-ZZXKWVIFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.68, ALogP 3.47, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc[nH]1
InChIKey: YDWXSDVWDOHIBJ-VMPITWQZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1
InChIKey: LSBMYKIAIHFUIH-SOFGYWHQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: KTBMAYJEAQEYNY-RMKNXTFCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1
InChIKey: XDZKBRJLTGRPSS-BGZQYGJUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.68, ALogP 1, HBA 13, HBD 4, PSA 197.4, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-QUYKADENSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Displacement of sialyl Lewis X (sLex) from selectin E
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-MJEROREJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 receptor expressed in CHO cells using Cy5-pNPY by flow cytometric analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: FJCIWANMQSLZNY-WLNZHLEZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 575.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.6, ALogP 7.09, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccn1)C2
InChIKey: WYCGDOXAJCYGEC-FVQHAEBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc(Cl)c1
InChIKey: ACRMRXLXLOKVTF-NMYGXFKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 344.89, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1ccccc1
InChIKey: VXTNVJSXQHOWKY-RTQHKTNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: GQDPBBJVCORJOK-NMYGXFKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: WTXUQELELLOXJS-VHQZPVSYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.56, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: JHKFTIBAMCJBQD-QLOLRVAOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 301.43, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C1[C@@H](c2ccc3ccccc3c2)CC2CC[C@H]1N2C
InChIKey: ITFWLAOOLMWNLG-QGLXBCBXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C=Cc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: WZTGKIRRMQSWDD-JCCCHCCOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 285.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC#Cc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: GUCRCELZXLFQHY-QLOLRVAOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 297.4, ALogP 2.8, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCCCO)cc2)CC2CC[C@H]1N2C
InChIKey: QKQUUCCRWCTPKN-JWFWCLOMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 355.48, ALogP 2.94, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: UQXSYPCRCBWDAJ-BIELFDCTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 373.5, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: AJNSXFPWDVDTMJ-JKYAZJQKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.47, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: ZOIJNZDRMQITDU-VHQZPVSYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2CC[C@H]1N2C
InChIKey: ITFWLAOOLMWNLG-YKPIGIGISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(C#CCCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: HXDZQIWCTXMQLS-GILXENHESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.55, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(-c3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: HGNMYGRBKGXPFK-JWFWCLOMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.45, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: XCAGZFQBRONDCI-JKYAZJQKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 363.5, ALogP 4.21, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(CCCc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: SVXULVSCQFVWRW-BIELFDCTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 377.53, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C=C(c1ccccc1)c1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: HVLZZLCPCRNKEL-JKYAZJQKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 361.49, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: XSGUWAKXYGKJRX-PWAJEDTMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(/C=C/Cc3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: IOQBOELZPGCGID-YARVYDIESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 375.51, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COC(=O)C1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)CC2CC[C@H]1N2C
InChIKey: MQZCTSZOSLGBFX-WVUKXSLMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 361.49, ALogP 4.6, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C/C=C\c1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-DZKZXTAVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: YJCDHAJJLSUBDS-XRKFEHARSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1523.76
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RTIRQTFTSPTYEP-QMBHAVLVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)OCCc1ccc(N=S)cc1
InChIKey: ICAAADUJGSYLFX-JTVPBKEVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.99, ALogP 5.05, HBA 5, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-DNDYEEKYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)[C@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: CSGHZVOFTNBYSW-UXHICEINSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 563.56, ALogP 2.06, HBA 9, HBD 7, PSA 196.73, QED 0.21
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: RNZUOLCQMZAVRT-DRTPXWCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: UEUPDYPUTTUXLJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-ZPNQYTIUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1178.84
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIKey: IJLXLZGJDSJGIQ-BILPMHSYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Dissociation constant for [3H]ORG2058 at human progesterone receptor at 293K
Measurement: Kd = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: DOQMCKFDYQAPMT-RKBYHFBPSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against hog plasma renin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 797.99, ALogP 2.91, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UCKYOOZPSJFJIZ-XVKVHKPRSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.24, ALogP -2.84, HBA 6, HBD 5, PSA 122.49, QED 0.36
Compound (SMILES): O=C1NCC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QHDXLNWQRHMXSE-KFUBRKPTSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Cytidine Deaminase Inhibition in human liver
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 262.26, ALogP -2.8, HBA 6, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC[18F])c1=O
InChIKey: GGGMDKJPUXTDAW-SJPDSGJFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity at Adenosine A2A receptor of rat cortex
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 322.38, ALogP 2.31, HBA 5, HBD 1, PSA 72.68, QED 0.89
Compound (SMILES): [3H]c1cccc(C2(N(C)C(C)=O)CCN(CCC[C@]3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c1
InChIKey: DZOJBGLFWINFBF-YMLTZNMGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to wild type human NK3 receptor expressed in HEK293 cells assessed as [3H]IP accumulation after 45 mins
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-FOESNBFUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards cloned human somatostatin 5 (hsst) receptor
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1192.48
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GNWBLLYJQXKPIP-ZOGIJGBBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]cnc5c4)CC3)cccc2c1
InChIKey: OTPPYWCIUOIPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin)
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.47, ALogP 4.08, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: PPZTWULNRJVIQD-JXMROGBWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 240.31, ALogP 2.98, HBA 2, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc[nH]1
InChIKey: PUNZDUDEXOCVDM-CMDGGOBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc[nH]1
InChIKey: KYXZRVWDPKJJNO-ZZXKWVIFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.68, ALogP 3.47, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc[nH]1
InChIKey: YDWXSDVWDOHIBJ-VMPITWQZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1
InChIKey: LSBMYKIAIHFUIH-SOFGYWHQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: KTBMAYJEAQEYNY-RMKNXTFCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1
InChIKey: XDZKBRJLTGRPSS-BGZQYGJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.68, ALogP 1, HBA 13, HBD 4, PSA 197.4, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-QUYKADENSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-MJEROREJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: FJCIWANMQSLZNY-WLNZHLEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 461.6, ALogP 7.09, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccn1)C2
InChIKey: WYCGDOXAJCYGEC-FVQHAEBGSA-N
Target: Very long chain fatty acid elongase 3 (SINGLE PROTEIN), Mus musculus
UniProt: O35949
Assay: Inhibition of mouse ELOVL3 expressed in Pichia pastoris SND1168
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: YJCDHAJJLSUBDS-XRKFEHARSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 3 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1523.76
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-DNDYEEKYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to the dopamine (DA) transporter in rat
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)[C@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: CSGHZVOFTNBYSW-UXHICEINSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.56, ALogP 2.06, HBA 9, HBD 7, PSA 196.73, QED 0.21
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: RNZUOLCQMZAVRT-DRTPXWCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 16.37 nM (pChEMBL 7.789999961853027)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-ZPNQYTIUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1178.84
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIKey: IJLXLZGJDSJGIQ-BILPMHSYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Dissociation constant for [3H]ORG2058 at human progesterone receptor at 298 K
Measurement: Kd = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: DOQMCKFDYQAPMT-RKBYHFBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against dog plasma renin
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 797.99, ALogP 2.91, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UCKYOOZPSJFJIZ-XVKVHKPRSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Binding affinity for human cytidine deaminase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.24, ALogP -2.84, HBA 6, HBD 5, PSA 122.49, QED 0.36
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GNWBLLYJQXKPIP-ZOGIJGBBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]cnc5c4)CC3)cccc2c1
InChIKey: OTPPYWCIUOIPCN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake at SERT (unknown origin)
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 356.47, ALogP 4.08, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: PPZTWULNRJVIQD-JXMROGBWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 240.31, ALogP 2.98, HBA 2, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)c1ccc[nH]1
InChIKey: PUNZDUDEXOCVDM-CMDGGOBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc[nH]1
InChIKey: KYXZRVWDPKJJNO-ZZXKWVIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.68, ALogP 3.47, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc[nH]1
InChIKey: YDWXSDVWDOHIBJ-VMPITWQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.13, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1
InChIKey: LSBMYKIAIHFUIH-SOFGYWHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: KTBMAYJEAQEYNY-RMKNXTFCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1
InChIKey: XDZKBRJLTGRPSS-BGZQYGJUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.68, ALogP 1, HBA 13, HBD 4, PSA 197.4, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-QUYKADENSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-MJEROREJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: FJCIWANMQSLZNY-WLNZHLEZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.6, ALogP 7.09, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccn1)C2
InChIKey: WYCGDOXAJCYGEC-FVQHAEBGSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of human ELOVL1 expressed in Pichia pastoris SND1168
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.46, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: YJCDHAJJLSUBDS-XRKFEHARSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 4 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1523.76
Compound (SMILES): CN(C(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)[C@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1
InChIKey: CSGHZVOFTNBYSW-UXHICEINSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 563.56, ALogP 2.06, HBA 9, HBD 7, PSA 196.73, QED 0.21
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: RNZUOLCQMZAVRT-DRTPXWCYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KYHOGWCSGFSFNN-ZPNQYTIUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1178.84
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO
InChIKey: IJLXLZGJDSJGIQ-BILPMHSYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Dissociation constant for [3H]ORG2058 at human progesterone receptor at 303 K
Measurement: Kd = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: DOQMCKFDYQAPMT-RKBYHFBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 797.99, ALogP 2.91, HBA 10, HBD 7, PSA 221.49, QED 0.08
Compound (SMILES): O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UCKYOOZPSJFJIZ-XVKVHKPRSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 248.24, ALogP -2.84, HBA 6, HBD 5, PSA 122.49, QED 0.36
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GNWBLLYJQXKPIP-ZOGIJGBBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1
InChIKey: XDZKBRJLTGRPSS-BGZQYGJUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.68, ALogP 1, HBA 13, HBD 4, PSA 197.4, QED 0.13