lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(O)(C[PH](=O)O)c1ccc(Cl)cc1
InChIKey: YQMPPRXLQCUDTB-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 249.63, ALogP 0.95, HBA 3, HBD 3, PSA 83.55, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1
InChIKey: WRHRPRGUICELEZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: GHOSSUACYAUAKQ-ZWKLJLBZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 786.05, ALogP 3.95, HBA 11, HBD 7, PSA 217.89, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: GHOSSUACYAUAKQ-WITQEOTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 786.05, ALogP 3.95, HBA 11, HBD 7, PSA 217.89, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: LBVJFOCCJXTDLM-PMKJXMQSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested in vitro for inhibitory activity against human renin
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 784.04, ALogP 4.16, HBA 11, HBD 6, PSA 214.73, QED 0.11
Compound (SMILES): COc1ccc2c(n1)CCC(OC)C2(C)NC(=O)C1CCN(Cc2ccccc2)CC1
InChIKey: PYLHHJGOVOCZIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against Acetylcholinesterase (AChE) in rat brain hippocampal crude homogenate
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 423.56, ALogP 3.3, HBA 5, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCCC(=O)O)nc21
InChIKey: GWLRNLPJEBRBCZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 435.31, ALogP 4.36, HBA 6, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCc3ccccn3)nc21
InChIKey: NRYIWRROVMCMDV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.31, ALogP 4.35, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NC(CC(C)C)[C@@H](O)CO)C(C)C)C(C)C
InChIKey: AKRUNYGNLDPBSW-XJBBECLMSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki = 0.0457 nM (pChEMBL 10.34000015258789)
Descriptors: MW 657.89, ALogP 0.98, HBA 8, HBD 8, PSA 206.19, QED 0.09
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)CC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-QOSKVWGGSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Pepsin inhibition using synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(O)CC(N)=O)C(C)C
InChIKey: RLCRPAALSXZAIG-BHVXPOTESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki ~ 1000 nM (pChEMBL 6)
Descriptors: MW 357.5, ALogP 0.94, HBA 4, HBD 4, PSA 121.52, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(C)C
InChIKey: PMLDFLLFDXVXNJ-AWWLJPPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 816.04, ALogP 3.33, HBA 10, HBD 7, PSA 215.14, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1nccs1)C(C)C
InChIKey: CCZHSSCYAPRJKD-BLSUKFRUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 801.03, ALogP 3.75, HBA 9, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cscn1)C(C)C
InChIKey: GORWZTCYSZEUSF-ZPRVLUMXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 801.03, ALogP 3.75, HBA 9, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: RKFSECKICQQHMR-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.64, ALogP 5.71, HBA 5, HBD 1, PSA 83.22, QED 0.34
Compound (SMILES): CC1(C)COC(=O)CCCCCCCCC(=O)c2cccc(c2)C(CCc2ccccc2)OC(=O)[C@@H]2CCCCN2C(=O)C1=O
InChIKey: QCQUVPUSKPOZDG-TZYYSAMKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.78, ALogP 6.74, HBA 7, HBD 0, PSA 107.05, QED 0.28
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCCCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccccc2)[C@H](C)COC1=O
InChIKey: SXEATOBBNRUNMP-DNRMCGCESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 651.84, ALogP 6.19, HBA 8, HBD 0, PSA 116.28, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: NWYFRVGJVQHAJF-JOMNFKBKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 631.71, ALogP 5.75, HBA 5, HBD 3, PSA 132.88, QED 0.1
Compound (SMILES): COc1cccc(CC[C@H](CP(=O)(O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: DVZGEDWEZGPRNW-ZUKKLESISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DEQRLFQPZJLTBQ-WEAWZCMZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 640.76, ALogP 4.58, HBA 5, HBD 4, PSA 144.91, QED 0.15
Compound (SMILES): FC(F)(F)c1cccc(OCCc2c[nH]cn2)c1
InChIKey: SRRGBFWMWHFNON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 256.23, ALogP 3.05, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): C#CC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2CCC(=O)C=C21
InChIKey: ZDNIEANTSDNRKV-QYNFTHNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 187.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 310.44, ALogP 3.95, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c(OC)c2ccccc12
InChIKey: GLJZGPDTNBDSGN-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.48, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cc1ccc(C2C[C@H]3CC4OC(=O)C2C4N3C)cc1
InChIKey: MSYSJNYWJVZRGL-DYQPHDICSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 257.33, ALogP 2.1, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCCC1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: QCRUGFCHRLZVTK-RZZCCWGQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCC(C)c1ccc(NC(=N)Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: RCHSAAXITZQQRT-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.47, ALogP 5.91, HBA 1, HBD 3, PSA 47.91, QED 0.41
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1OC
InChIKey: RNUUBPZBFUJPOR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.58, ALogP 4.51, HBA 5, HBD 1, PSA 71.63, QED 0.5
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: MYDIZQGFKIWIFT-FQEVSTJZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.5, ALogP 3.2, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(Cl)cc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: ZZMAWDGUTREXEU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 563.96, ALogP 5.19, HBA 6, HBD 2, PSA 106.5, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(C)C
InChIKey: XMKPDKNHSQOSNG-PQMCBDDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 837.09, ALogP 2.97, HBA 12, HBD 8, PSA 241.16, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)C1Cc2ccccc2CN1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C1Cc2ccccc2CN1)C(C)C
InChIKey: IIXQQSAAGXCYDM-UHDQTCBSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 787.02, ALogP 3.51, HBA 7, HBD 7, PSA 160.69, QED 0.09
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2c1c[nH]cn1
InChIKey: HCHICBFLKPOSSV-FYUNKSCTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.5, ALogP 5.03, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C
InChIKey: OAKLHNQDDQMTRC-JMCPUQKHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki ~ 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 1.08, HBA 5, HBD 5, PSA 150.62, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: KOVCWLKLMVODPJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.45, ALogP 5.02, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: AEFUOOGQOXWVDL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.45, ALogP 4.72, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCN(Cc1cccc(C)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: DYDVACJMXCMPDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.58, ALogP 4.81, HBA 4, HBD 1, PSA 62.4, QED 0.53
Compound (SMILES): CCN1[C@H](c2ccccc2)CC[C@H]1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: OVLGSRKGTAEWQF-ZEQRLZLVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 438.59, ALogP 5.38, HBA 4, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@@H](C)c1ccccc1
InChIKey: WLQQYOGZZSJJST-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.58, ALogP 5.07, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]
InChIKey: NPPFLFLMNSMLEQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.24, ALogP 0.45, HBA 5, HBD 0, PSA 87.11, QED 0.71
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](C)C(=O)O)C(=O)O)cc1
InChIKey: KWTPVLRPVDASNH-WAIKUNEKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 547.57, ALogP 1.84, HBA 8, HBD 5, PSA 182.05, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1nccs1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1nccs1)C(C)C
InChIKey: ZKAHZOFVRUTLSI-VQMPCVPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 807.06, ALogP 3.81, HBA 10, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: KNOVBZUETNLMFB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.59, ALogP 6.96, HBA 1, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCC1
InChIKey: LFMKUPRSZLNROF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.53, ALogP 6.18, HBA 1, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CC1
InChIKey: YUSXDKAMKYRWKK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.51, ALogP 5.79, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCCC(=O)NO
InChIKey: ABADCYNHKCJMBO-IBGZPJMESA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.48, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)CCc1ccncc1)C(C)C
InChIKey: FYYYKNWQBZKSCA-AKUVXLQWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 837.08, ALogP 2.33, HBA 10, HBD 6, PSA 216.78, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cccnc1)C(C)C
InChIKey: BAFXFUOJGBYTOY-MGTGDHFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cccnc1)C(C)C
InChIKey: BAFXFUOJGBYTOY-JIBQIMBESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-AKUVXLQWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: KQKAZGCDPMOMEO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.27, ALogP 3.35, HBA 5, HBD 0, PSA 80.75, QED 0.72
Compound (SMILES): COC(=O)[C@@H](NC(=O)CCCCCCC(=O)NO)C(C)C
InChIKey: YHOQSESBJBOKTP-ZDUSSCGKSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.37, ALogP 1.15, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2cccc(c2)OCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: QCOTVEZNURNOOS-YQYWCZHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 731.89, ALogP 2.85, HBA 9, HBD 6, PSA 176.35, QED 0.17
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIKey: KVGCZGXPZTZUIK-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.74, ALogP 2.31, HBA 8, HBD 5, PSA 147.25, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: LKQORAXEDLHQBM-ILOBPARPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 737.9, ALogP 5.1, HBA 8, HBD 5, PSA 167.98, QED 0.09
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1Cl
InChIKey: PJYLRRSJBZGONV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447, ALogP 5.16, HBA 4, HBD 1, PSA 62.4, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1ccc(C(F)(F)F)cc1
InChIKey: QCILWKSVVYMKMI-PFONDFGASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.28, ALogP 5.16, HBA 3, HBD 2, PSA 73.12, QED 0.32
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-DUPGXGGSSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): COc1cccc(NC(=O)NCC2(c3ccccc3)CCCCC2)c1
InChIKey: HXYZCOUWQHUUNA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.45, ALogP 4.72, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: SAZHQNYFWKALGB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 380.49, ALogP 4.89, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: MGATYTYGRGOEMV-RHAMUZCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 728.94, ALogP 3.73, HBA 7, HBD 5, PSA 152.34, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCc1ccccn1)C(C)C
InChIKey: AIJDHPXDBFALDV-YRYQETGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 734.94, ALogP 4.14, HBA 7, HBD 5, PSA 162.41, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(C)C
InChIKey: WUCMTKQJCYDYPR-XJVDRXDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 873.07, ALogP 4.65, HBA 8, HBD 8, PSA 220.7, QED 0.06
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCCCC)C(=O)O)cc1
InChIKey: NJHOYILDPVOZTP-RUZDIDTESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 531.61, ALogP 3.16, HBA 7, HBD 4, PSA 144.75, QED 0.19
Compound (SMILES): COC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CCCCCCC(=O)NO
InChIKey: KGDCCSPJLMHVML-IBGZPJMESA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.48, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCc2ccccc21
InChIKey: LALPTZBNNOBOPF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.59, ALogP 4.99, HBA 4, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccs2)CCCC1
InChIKey: DTZGMMDTYNRWGM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.59, ALogP 6.63, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: CNAWUGXPLJMOSN-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1nc(C2CCC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@]23C)co1
InChIKey: MCSQKDICBVZIBS-XSBHGRFUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.52, ALogP 5.39, HBA 3, HBD 1, PSA 46.26, QED 0.69
Compound (SMILES): C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1ccon1
InChIKey: ZHAAOWWJHBCHFK-XEYOUOGVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.5, ALogP 5.08, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): COc1cc2c3c(n1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2
InChIKey: MXUGSITVXIZQHM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 1.98, HBA 6, HBD 1, PSA 96.78, QED 0.71
Compound (SMILES): CCCCc1ccc(NC(=N)Nc2ccc(CCCC)cc2)cc1
InChIKey: XDEXLYGQRYSUON-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 323.48, ALogP 5.83, HBA 1, HBD 3, PSA 47.91, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(NC(=N)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: SVIAZWMFHCLOTJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 323.48, ALogP 5.74, HBA 1, HBD 3, PSA 47.91, QED 0.49
Compound (SMILES): CCC(C)c1ccc(NC(=N)Nc2ccc(C(C)CC)cc2)cc1
InChIKey: CSOJBDHYOONOPF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.48, ALogP 6.17, HBA 1, HBD 3, PSA 47.91, QED 0.44
Compound (SMILES): COc1cc(CC(=O)O)c(C2OC(C)C(O)C(O)C2O)c(OC)c1OC
InChIKey: BTUYWYFHIRIURR-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.37, ALogP -0.12, HBA 8, HBD 4, PSA 134.91, QED 0.54
Compound (SMILES): Nc1cc(C(=O)N2CCCCC2)cn2nc(-c3ccc(Br)o3)nc12
InChIKey: SABQIWHZZCNQTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.24, ALogP 2.96, HBA 6, HBD 1, PSA 89.66, QED 0.73
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1
InChIKey: BQRGSPQJKCXBSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.37, ALogP 3.05, HBA 7, HBD 1, PSA 109.97, QED 0.59
Compound (SMILES): N=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: LAZZQYZMHUJGST-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 363.46, ALogP 6.48, HBA 1, HBD 3, PSA 47.91, QED 0.29
Compound (SMILES): N=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ASJDFFSNGNMGAK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.46, ALogP 6.73, HBA 3, HBD 3, PSA 66.37, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: FIQBSLXLTLJIQG-YQYWCZHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 731.89, ALogP 2.85, HBA 9, HBD 6, PSA 176.35, QED 0.16
Compound (SMILES): CCCCOc1ccc(NC(=N)Nc2ccc(OCCCC)cc2)cc1
InChIKey: UEKORNPZBHKKRD-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.48, ALogP 5.5, HBA 3, HBD 3, PSA 66.37, QED 0.3
Compound (SMILES): Cc1cccc(C(C)(C)C)c1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: UXYZKOZURBFQPG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.56, ALogP 6.32, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIKey: IESQOZLTQCTSSB-KPKJPENVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.48, ALogP 4.22, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/N=N/N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: XMZXIXKACCBNIE-QNEJGDQOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 452.52, ALogP 5.4, HBA 7, HBD 2, PSA 107.76, QED 0.29
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: YKCZVFYOXMAMHO-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.27, ALogP 2.59, HBA 7, HBD 1, PSA 98.89, QED 0.7
Compound (SMILES): COc1c(OC)c2c3c(c(-c4c(C)cc5c(C(C)C)c(OC)c(OC)c6c5c4OC6=O)c(C)cc3c1C(C)C)OC2=O
InChIKey: AYZDJBYKZLUCRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against aldose reductase from human placenta
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 570.64, ALogP 7.62, HBA 8, HBD 0, PSA 89.52, QED 0.17
Compound (SMILES): COc1c(OC)c(C=O)c2c(O)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)c(C=O)c4c3O)c(C)cc2c1C(C)C
InChIKey: NJHZJHLODSUBHZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 574.67, ALogP 7.59, HBA 8, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): COc1c(O)c(C=O)c2c(O)c(-c3c(C)cc4c(C(C)C)c(OC)c(O)c(C=O)c4c3O)c(C)cc2c1C(C)C
InChIKey: OUHOXIPLBJIWEG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 546.62, ALogP 6.99, HBA 8, HBD 4, PSA 133.52, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1nccs1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1nccs1)C(C)C
InChIKey: ZKAHZOFVRUTLSI-UXZVPEPWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 807.06, ALogP 3.81, HBA 10, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC(C)C
InChIKey: SFRALHFBKRAJPW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 294.39, ALogP 6.49, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCS(=O)(=O)NCCO
InChIKey: UIHGIJVKHKNVNM-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- cannabinoid as radioligand with mouse brain membrane in the presence of PMSF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.63, ALogP 5.04, HBA 3, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): COc1ccc(CCCC(=O)O)cc1C1OC(C)C(O)C(O)C1O
InChIKey: MZHWDOHRGUAYNT-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.37, ALogP 0.64, HBA 6, HBD 4, PSA 116.45, QED 0.6
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC
InChIKey: KWKZCGMJGHHOKJ-ZKWNWVNESA-N
Target: Platelet-activating factor acetylhydrolase IB subunit alpha2 (SINGLE PROTEIN), Homo sapiens
UniProt: P68402
Assay: Inhibition of PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 370.49, ALogP 7.94, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CC)C(=O)O)C(=O)O)cc1
InChIKey: FIADMIIZIQTULX-ISKFKSNPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 561.6, ALogP 2.23, HBA 8, HBD 5, PSA 182.05, QED 0.19
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: CTVPMDSEKDRELN-DNQXCXABSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.6, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(C)C
InChIKey: WSWUKLFQIUTAHS-UBZRYBMJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 903.18, ALogP 4.27, HBA 8, HBD 6, PSA 169.82, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(C)C
InChIKey: YQDXFRUNZNIMLS-ZIQAYJEZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 875.13, ALogP 4.28, HBA 8, HBD 6, PSA 169.82, QED 0.09
Compound (SMILES): CC1CCCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: PECRJJWHKHDVOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 404.27, ALogP 3.35, HBA 6, HBD 1, PSA 89.66, QED 0.71
Compound (SMILES): COC[C@@H]1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: YKCZVFYOXMAMHO-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.27, ALogP 2.59, HBA 7, HBD 1, PSA 98.89, QED 0.7
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C#N)c2c(OC(=O)C(C)(C)C)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)C(C)(C)C
InChIKey: GMKLOAOWOJRHSF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 680.8, ALogP 8.99, HBA 10, HBD 4, PSA 181.1, QED 0.09
Compound (SMILES): C/C=C/C(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)/C=C/C)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: GPQKECIPWTYISH-WGDLNXRISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 648.71, ALogP 8.05, HBA 10, HBD 4, PSA 181.1, QED 0.07
Compound (SMILES): CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: KNURFLJTOUGOOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.76, ALogP 3.21, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CN(C)C(=O)CN(C)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: YFJWZPSPCPVPFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.26, ALogP 1.49, HBA 7, HBD 1, PSA 109.97, QED 0.68
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCCCC(=O)O)C(=O)O)cc1
InChIKey: LHNJUXNLKARHMY-XMMPIXPASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 561.6, ALogP 2.23, HBA 8, HBD 5, PSA 182.05, QED 0.14
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: FFTUAWOFPGGOSM-BDAKNGLRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.24, ALogP 0.71, HBA 4, HBD 3, PSA 122.11, QED 0.32
Compound (SMILES): C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1ccno1
InChIKey: RBGXPUBOKUORNP-XEYOUOGVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 341.5, ALogP 5.08, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCCC(CCC)(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: PYJOUYRYRDHGGG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.63, ALogP 7.59, HBA 1, HBD 2, PSA 41.13, QED 0.42
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](C)C(=O)O)C(=O)O)c(F)c1
InChIKey: LSTHOLKTMKORNR-IQMFZBJNSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 565.56, ALogP 1.98, HBA 8, HBD 5, PSA 182.05, QED 0.2
Compound (SMILES): CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](C)C(=O)O)C(=O)O)cc1
InChIKey: PEPWPTIYYVRGJZ-IVZQSRNASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 537.57, ALogP 2.22, HBA 8, HBD 5, PSA 182.05, QED 0.23
Compound (SMILES): CCC(CC)(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: IISVBWUYAYPYPN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.58, ALogP 6.81, HBA 1, HBD 2, PSA 41.13, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(C)Cc1ccccc1
InChIKey: LRRLQBFDVCZENL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 352.52, ALogP 6.08, HBA 1, HBD 2, PSA 41.13, QED 0.65