lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
InChIKey: DTTGMWBHWRMEES-QBFSEMIESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.3, ALogP 2.35, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2C3CCCC2CCC3)CC1
InChIKey: XVFXJQGBDPFCRF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 338.5, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SSBKOEBEWJHUQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.85, ALogP 3.85, HBA 6, HBD 0, PSA 71.45, QED 0.62
Compound (SMILES): N=C(N)c1ccc(OCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: BJXTWYLLSITRJP-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.47, ALogP 3.26, HBA 5, HBD 5, PSA 146.88, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(\O)OCC)C1C
InChIKey: FPXKPEYPNBANNM-OBGWFSINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.4, ALogP 3.88, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): Cc1ccc(CCN)cc1
InChIKey: VKJXAQYPOTYDLO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 135.21, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LWTPUALMLDLRFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase, V106A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.87, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: TYPYIAOCHCKFIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.93, ALogP 5.17, HBA 5, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFHBUYGFCSEHIF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.96, ALogP 3.88, HBA 7, HBD 2, PSA 106.34, QED 0.2
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CCn3nnc4ccccc4c3=O)C(=O)NO)cc2)cc1
InChIKey: ITDDXQSXMTUIFM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.47, ALogP 2.92, HBA 8, HBD 2, PSA 130.13, QED 0.31
Compound (SMILES): O=C(NO)C(CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: XYVVUCAHUUIYFV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.48, ALogP 2.95, HBA 6, HBD 3, PSA 113.42, QED 0.29
Compound (SMILES): O=C(NO)C(CCCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: QYMKPTMAFMKKTC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 444.49, ALogP 3.93, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VGAPHGIXAQRVAL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 464.91, ALogP 3.7, HBA 7, HBD 2, PSA 106.34, QED 0.3
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): O=C(NO)C(CCn1ncc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: YMFBAKCSKQKFMX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 3.65, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PRCRNUDMWULKSO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.46, ALogP 3.05, HBA 7, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): CCN1c2ncc(CNc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FDYOAZVTGXEWGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.88, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LOWZYNIZJZKVGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.86, ALogP 4.46, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): CN1C(=O)N(CCC(COc2ccc(-c3ccccc3)cc2)C(=O)NO)C(=O)C1(C)C
InChIKey: YUYXLIRWRFFNDS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 425.49, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1
InChIKey: KFTWEWMQNRZZNL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.51, ALogP 3.09, HBA 6, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NUEXSSWTCJYNJY-DKTYTTGXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 413.47, ALogP 1.53, HBA 6, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: VVZTYGQJDUUATC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WIYBIQZLIVGWQF-JOHXPNBHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YWBHFKDQAJYPNQ-JOHXPNBHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KGHGMUBHFANXGE-JOHXPNBHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1C2
InChIKey: WOUIJACXIRZSFY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.21, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccn1
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.36, ALogP 2.61, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): Nn1nnc2ccccc21
InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 134.14, ALogP 0.15, HBA 4, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c[nH]2)cc1
InChIKey: OTVQCHUIPJYASM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of serotonin 5-HT3 receptor (unknown origin)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1
InChIKey: FHPIXVHJEIZKJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.42, ALogP 3.1, HBA 5, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: HRBKFQYSVXXYDE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant by scintillation counting analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIKey: FKDHVFZSRUETTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.26, ALogP 3.37, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Oc1ccccc1OCCNCc1ccccc1
InChIKey: VNAZBTWTBGIYND-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned dopamine (hD4.4) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1F
InChIKey: ORNYDPYZWVONOG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 344.43, ALogP 2.43, HBA 5, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2c1c(=O)oc1ccccc12
InChIKey: MDCDQTYITMCZET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.74, ALogP 4.09, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): Oc1ccccc1N1CCN(Cc2ccccc2)CC1
InChIKey: FPVKDWNGSLXDRY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): c1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIKey: VEJWDLHOLWGRLH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 252.36, ALogP 3.01, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: WFCIXKAZBUIFTR-PKIMSIDOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing each of the cloned human SRIF receptor (sst-2) subtypes
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 645.81, ALogP 4.7, HBA 8, HBD 5, PSA 167.6, QED 0.12
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OC
InChIKey: GMGARXSMYFVUCD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Colony stimulating factor 1 receptor (CSF-1R) autophosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.54, ALogP 3.26, HBA 6, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIKey: ZIFCMJKHIXABHJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.44, ALogP 2.91, HBA 8, HBD 1, PSA 122.96, QED 0.48
Compound (SMILES): c1ccc(CNCCOc2ccccc2)cc1
InChIKey: XTNXLNGNJZRBRW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned dopamine (hD4.4) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCNCc2ccccc2)c1
InChIKey: ZMVMIDCCNZYMFG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned dopamine (hD4.4) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.41, ALogP 2.23, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: XQVHTRBZHCYIDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1Cl
InChIKey: RGVJFPMOLSXLGJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned dopamine (hD4.4) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 360.89, ALogP 2.94, HBA 5, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: FRZNJFWQVYAVCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 active form by HTRF assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.61, ALogP 4.83, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XPAHSKSBHMOJNZ-DIAUVYRXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity was evaluated against Angiotensin I converting enzyme activity in rabbit
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1465.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccccc1-3
InChIKey: WCWNFANFHMNQEP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CN1C2CCC1C(c1cc(C(C)(C)C)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MCXVQEGECPBTDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 358.91, ALogP 5.36, HBA 3, HBD 0, PSA 29.27, QED 0.72
Compound (SMILES): Cc1c[n+]([O-])ccc1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: QJLFNDIEDQOREP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 587.41, ALogP 6.52, HBA 4, HBD 1, PSA 65.63, QED 0.18
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C(C)C)no2)N3C)cc1
InChIKey: NNUGMIGHMIYPID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.47, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIKey: ORRFUYVNMZSYIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2) autophosphorylation
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 467.55, ALogP 2.98, HBA 8, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BXBNADAPIHHXJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.27, ALogP 2.04, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCc1cc(C2C(c3ccc(C)cc3)CC3CCC2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CCc1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: ZJSJRAMPYCUPKH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.86, ALogP 4.62, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2ccno2)N3C)cc1
InChIKey: LLTFLCBWDZIXGL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 282.39, ALogP 3.72, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CN1C2CCC1C(c1ccno1)C(c1ccc(Cl)cc1)C2
InChIKey: OOCVKMWYXDRARP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 302.8, ALogP 4.06, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): Cc1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: WLNOBDJFKJQIMO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 316.83, ALogP 4.37, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: INTPTKHSGKBHHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.54, ALogP 4.79, HBA 7, HBD 1, PSA 89.05, QED 0.42
Compound (SMILES): COc1cc(CCN)c2c(c1OC)OCC2
InChIKey: GGGQVCBWGWDHMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT radioligand
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 223.27, ALogP 1.14, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1c2c(c(CCN)c3c1OCC3)CCO2
InChIKey: NZPLNCQAEYLYII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]- rauwolscine radioligand
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 235.28, ALogP 1.07, HBA 4, HBD 1, PSA 53.71, QED 0.85
Compound (SMILES): CCOc1c(OC)cc(CCN)cc1OC
InChIKey: RHOGRSKNWDNCDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT radioligand
Measurement: Ki = 555.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter
Measurement: Ki = 73.43 nM (pChEMBL 7.130000114440918)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(Cl)cc(Cl)c1)Oc1ccccc1-3
InChIKey: DTIMQMAYRMJPRM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccccc4)no2)N3C)cc1
InChIKey: SSEYJTZXHQMBJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.49, ALogP 5.38, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIKey: ULTTYPMRMMDONC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.38, ALogP 3.41, HBA 6, HBD 5, PSA 121.46, QED 0.41
Compound (SMILES): O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LULATDWLDJOKCX-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.26, ALogP 2.11, HBA 5, HBD 5, PSA 110.02, QED 0.55
Compound (SMILES): N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1
InChIKey: QZKOOEFIMWKZPK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 332.37, ALogP 1.6, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(Cc2ccccc2)CC1
InChIKey: ZRIOIQJUIUJPED-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.41, ALogP 3.24, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: BMCALDMFEXQQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.4, ALogP 3.34, HBA 6, HBD 0, PSA 71.45, QED 0.65
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
InChIKey: DTTGMWBHWRMEES-QBFSEMIESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 253.3, ALogP 2.35, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2C3CCCC2CCC3)CC1
InChIKey: XVFXJQGBDPFCRF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 transfected on CHO cells was determined using [3H]Cl-DPDPE
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.5, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SSBKOEBEWJHUQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.85, ALogP 3.85, HBA 6, HBD 0, PSA 71.45, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(\O)OCC)C1C
InChIKey: FPXKPEYPNBANNM-OBGWFSINSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.4, ALogP 3.88, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CCN1c2ncc(COc3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LWTPUALMLDLRFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.87, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat brain Geranylgeranyl transferase type I
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: TYPYIAOCHCKFIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.93, ALogP 5.17, HBA 5, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN1c2ncc(CNc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FDYOAZVTGXEWGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.88, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LOWZYNIZJZKVGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.86, ALogP 4.46, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccn1
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.36, ALogP 2.61, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTPase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): Nn1nnc2ccccc21
InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 134.14, ALogP 0.15, HBA 4, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c[nH]2)cc1
InChIKey: OTVQCHUIPJYASM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIKey: FKDHVFZSRUETTG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.26, ALogP 3.37, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2c1c(=O)oc1ccccc12
InChIKey: MDCDQTYITMCZET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 310.74, ALogP 4.09, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OC
InChIKey: GMGARXSMYFVUCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2) autophosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 3.26, HBA 6, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIKey: ZIFCMJKHIXABHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.44, ALogP 2.91, HBA 8, HBD 1, PSA 122.96, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: XQVHTRBZHCYIDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: FRZNJFWQVYAVCE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using Ser/Thr 6 peptide as substrate preincubated for 60 mins followed by ATP and substrate addition and measured after 45 mins by Z'lyte assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.61, ALogP 4.83, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccccc1-3
InChIKey: WCWNFANFHMNQEP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): Cc1c[n+]([O-])ccc1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: QJLFNDIEDQOREP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 587.41, ALogP 6.52, HBA 4, HBD 1, PSA 65.63, QED 0.18
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIKey: ORRFUYVNMZSYIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.55, ALogP 2.98, HBA 8, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BXBNADAPIHHXJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.27, ALogP 2.04, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: INTPTKHSGKBHHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.54, ALogP 4.79, HBA 7, HBD 1, PSA 89.05, QED 0.42
Compound (SMILES): COc1cc(CCN)c2c(c1OC)OCC2
InChIKey: GGGQVCBWGWDHMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand
Measurement: Ki = 6405 nM (pChEMBL 5.190000057220459)
Descriptors: MW 223.27, ALogP 1.14, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1c2c(c(CCN)c3c1OCC3)CCO2
InChIKey: NZPLNCQAEYLYII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at cloned human 5-hydroxytryptamine 2C receptor using [3H]mesulergine radioligand
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 235.28, ALogP 1.07, HBA 4, HBD 1, PSA 53.71, QED 0.85
Compound (SMILES): CCOc1c(OC)cc(CCN)cc1OC
InChIKey: RHOGRSKNWDNCDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Effect on phosphoinositide hydrolysis in NIH 3T3 fibroblast 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ratio of Ki value towards Serotonin transporter to that of dopamine transporter
Measurement: Ki = 917.11 nM (pChEMBL 6.039999961853027)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(Cl)cc(Cl)c1)Oc1ccccc1-3
InChIKey: DTIMQMAYRMJPRM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of CV-1 cells in cotransfection assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIKey: ULTTYPMRMMDONC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.38, ALogP 3.41, HBA 6, HBD 5, PSA 121.46, QED 0.41
Compound (SMILES): O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LULATDWLDJOKCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.26, ALogP 2.11, HBA 5, HBD 5, PSA 110.02, QED 0.55
Compound (SMILES): N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1
InChIKey: QZKOOEFIMWKZPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 332.37, ALogP 1.6, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2C3CCCC2CCC3)CC1
InChIKey: XVFXJQGBDPFCRF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
Measurement: EC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.5, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: TYPYIAOCHCKFIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.93, ALogP 5.17, HBA 5, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LOWZYNIZJZKVGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.86, ALogP 4.46, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccn1
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 257.36, ALogP 2.61, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): Nn1nnc2ccccc21
InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 134.14, ALogP 0.15, HBA 4, HBD 1, PSA 56.73, QED 0.52