lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(CCCCNC1=NCCN1)CCCNC1=NCCN1
InChIKey: KXIGSEDPUCMNKD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 280.42, ALogP 0.42, HBA 6, HBD 4, PSA 72.84, QED 0.46
Compound (SMILES): NC(=O)C1(NC(=O)CCCNc2ccc(Cl)c(Cl)c2)Cc2ccccc2C1
InChIKey: XFFZNCXBUDUNDS-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.31, ALogP 3.32, HBA 3, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): CCCCn1c(=O)c2c(ncn2[C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n(CCCC)c1=O
InChIKey: NHKCSLKSGWCCNV-CWVRXUGXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA binding to Adenosine A1 receptor in rat brain membrane
Measurement: Ki < 2970 nM (pChEMBL 5.5269999504089355)
Descriptors: MW 406.48, ALogP 0.23, HBA 9, HBD 3, PSA 122.51, QED 0.58
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C(=O)NS(C)(=O)=O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: OXIBARNSSWCFSM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 511.6, ALogP 2.87, HBA 6, HBD 3, PSA 137.04, QED 0.57
Compound (SMILES): Cc1cc(C)c(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(C)c1
InChIKey: MFVRBRLUUQLTAK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 333.21, ALogP 5.69, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=c1c(Cl)c(-c2ccccc2)oc2ccc(Cl)cc12
InChIKey: PTNKLWUWHUGKTA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 291.13, ALogP 4.77, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCCc3cccc(Cl)c3)cc3c(O)cccc32)c1
InChIKey: DLPDPMIATLUAQK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.94, ALogP 4.31, HBA 4, HBD 4, PSA 104.13, QED 0.25
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OCC(C)C)c1
InChIKey: ZGMXVFQVTMUJFQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 377.27, ALogP 6.11, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
InChIKey: CYXKNKQEMFBLER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.5, ALogP 5.3, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(CCC1CCCCCCC1)C2
InChIKey: QQAPZKSRSAJMRP-ROPPNANJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 291.52, ALogP 5.5, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(CCC1CCCCCC1)C2
InChIKey: IYDDHONMWACCBD-WHCXFUJUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 277.5, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Cc1cc(OCCCC(=O)NC2(C(N)=O)Cc3ccccc3C2)ccc1Cl
InChIKey: ZFXYKDJIZZILDR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.88, ALogP 2.95, HBA 3, HBD 2, PSA 81.42, QED 0.72
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21
InChIKey: RCIMBBZXSXFZBV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.31, ALogP 1.11, HBA 6, HBD 1, PSA 88.32, QED 0.91
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: VQQVWGVXDIPORV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 248.24, ALogP 1.93, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1
InChIKey: WZZRMMAGZDBKAI-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.27, ALogP 4.33, HBA 6, HBD 3, PSA 110.36, QED 0.54
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIKey: YPFQDDYUMBCPDZ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.71, ALogP 5.28, HBA 5, HBD 2, PSA 73.06, QED 0.59
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(CCCCC1CCCCC1)C2
InChIKey: CTMXCBBSMKTZMV-ROPPNANJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 291.52, ALogP 5.5, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC1(C)C2CC[C@@]1(C)CN(CCC1CCCCC1)C2
InChIKey: UJFYUKXOMXZHHF-DAFXYXGESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 263.47, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=P(O)(OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(O)ncnc31)[C@H](O)[C@@H]2O)OP(=O)(O)OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(O)ncnc31)[C@H](O)[C@@H]2O
InChIKey: HKLYEPRMHJKRRV-YAZKJGFISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 698.48, ALogP -1.11, HBA 19, HBD 8, PSA 310.87, QED 0.09
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIKey: UFMQJYHLIUACCG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 293.24, ALogP 1.84, HBA 6, HBD 0, PSA 95.1, QED 0.39
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: XTUXOBJKZJZVKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 532.74, ALogP 4.89, HBA 7, HBD 3, PSA 98.31, QED 0.37
Compound (SMILES): NC(=O)C1(NC(=O)CCCOc2ccc(Cl)c(Cl)c2)Cc2ccccc2C1
InChIKey: KJMFYETTYXFWQZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.3, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.69
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: IBBNKINXTRKICJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 355.48, ALogP 6.52, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)Nc3cc(Cl)cc(Cl)c3)cc3c(O)cccc32)c1
InChIKey: FPRKQCJSMUAPDV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.33, ALogP 5.24, HBA 4, HBD 4, PSA 104.13, QED 0.25
Compound (SMILES): Cc1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: GHCFFSHLCKHAEO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 412.49, ALogP 3.92, HBA 4, HBD 4, PSA 104.13, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1ccc(C2CC(O)CCC2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding Assay: Cell membrane homogenates (25 μg protein) were incubated for 120 min at 37° C. with 0.5 nM [3H]CP 55940 (the reference standard [Rinaldi-Carmona, 1996 #1320]) in the absence or presence of the test compound in a buffer containing 50 mM Tris HCl (pH 7.4), 5 mM MgCl2, 2.5 mM EDTA, and 0.3% bovine serum albumin (BSA). Nonspecific binding was determined in the presence of 10 μM WIN 55212-2. After being incubated, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B; Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold buffer containing 50 mM Tris HCl (pH 7.4) and 0.5% BSA using a 96-sample cell harvester (Unifilter; Packard). The filters were dried then counted for radioactivity in a scintillation counter (Topcount; Packard) using a scintillation cocktail (Microscint 0; Packard).
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1NCCO2
InChIKey: JDFLCCTUDMVCCS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 230.27, ALogP 2.27, HBA 4, HBD 3, PSA 61.97, QED 0.74
Compound (SMILES): CCO[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccc(C(=O)O)cc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: MUUJHPSLWGCTFW-KCQAQPDRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.43, ALogP 0.58, HBA 7, HBD 1, PSA 127.28, QED 0.53
Compound (SMILES): COc1cc(C)c(Nc2ncc[nH]2)cc1C(C)(C)C
InChIKey: QELYRGGNEIAOKD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 259.35, ALogP 3.77, HBA 3, HBD 2, PSA 49.94, QED 0.88
Compound (SMILES): COc1c(C(C)(C)C)cc(C)c(Nc2ncc[nH]2)c1C
InChIKey: AZADEQYOIWOMER-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 273.38, ALogP 4.08, HBA 3, HBD 2, PSA 49.94, QED 0.89
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1OCCO2
InChIKey: NDFYRGCPDAFQDG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 231.25, ALogP 2.23, HBA 4, HBD 2, PSA 59.17, QED 0.83
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-YRKGHMEHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: LJSBBBWQTLXQEN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): NC(=O)C1(NC(=O)CCCSc2ccc(Cl)c(Cl)c2)Cc2ccccc2C1
InChIKey: NEEDVTDCSPNLLM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.37, ALogP 4, HBA 3, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2O)n1
InChIKey: MYFFHPXKSOKBKL-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.66, ALogP 4.59, HBA 5, HBD 3, PSA 84.06, QED 0.61
Compound (SMILES): Cc1ccc(O)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIKey: HCVVWDIMNNOLIE-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.79, ALogP 4.14, HBA 5, HBD 3, PSA 84.06, QED 0.67
Compound (SMILES): Cc1ccc(Br)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
InChIKey: DVPKOPBOPDEECK-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.14, ALogP 5.3, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Cc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIKey: HQHCWGNEJDFSNZ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.68, ALogP 5.19, HBA 4, HBD 2, PSA 63.83, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: ZGYYPTJWJBEXBC-QYYRPYCUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.24, ALogP -1, HBA 8, HBD 3, PSA 119.31, QED 0.64
Compound (SMILES): CC(C)[C@@H](CN1CC=CC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: QFAIAMMFKKYCTL-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of bound [3H]diprenorphine in cloned rat Opioid receptor kappa 1 expressed in Sf9 insect cells
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 355.31, ALogP 3.89, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCSc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: LJENRMRYASZENK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 273.36, ALogP 2.64, HBA 5, HBD 2, PSA 72.03, QED 0.82
Compound (SMILES): CSc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: BSXLRLAOQXKESS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 259.33, ALogP 2.25, HBA 5, HBD 2, PSA 72.03, QED 0.77
Compound (SMILES): CCOc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: DGWFVQPQYSUNIX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 257.29, ALogP 1.93, HBA 5, HBD 2, PSA 81.26, QED 0.86
Compound (SMILES): CCC(CC)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: DFTIEXAJOSDHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 284.38, ALogP 1.39, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(Nc2cccc(Br)c2)nc(N)n1
InChIKey: GJGAUUINLQYHNC-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.68, ALogP 5.19, HBA 4, HBD 2, PSA 63.83, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
InChIKey: QPQFFNILTDPQNC-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.68, ALogP 5.19, HBA 4, HBD 2, PSA 63.83, QED 0.65
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](CS)Cc1ccccc1
InChIKey: VUVGGMKIMHUWTJ-LPHOPBHVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.49, ALogP 3.07, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCN(C)C(=O)c2nsc3ccccc23)CC1
InChIKey: NXHJZSQUERIEOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.57, ALogP 3.59, HBA 6, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIKey: BVKLJQKPEWBBEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.62, ALogP 4.24, HBA 7, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CN(CCCCN1CCN(c2csc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: HTCUAKYQUZVIQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 925.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.58, ALogP 4.86, HBA 6, HBD 0, PSA 52.82, QED 0.36
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: HMMNZALKMVCHHZ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for binding affinity to displace [3H]CP-55940 radioligand from cannabinoid receptor in rat brain P2 membrane
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 363.56, ALogP 6.46, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: FUDFVURUAYZCCL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.52, ALogP 4.23, HBA 4, HBD 4, PSA 104.13, QED 0.27
Compound (SMILES): COc1cccc2c1CCCC2N1CCN(C2CCCCC2)CC1
InChIKey: ZKMTXBPXPWCYGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.5, ALogP 4.02, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3cccnc23)cc1
InChIKey: PAIOGTBZFHOIGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): Cc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: YVMDSPWVEDPXJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.85, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCN1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: XPAVEAFHECYFMX-LQVWLGTGSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.61, ALogP 5.97, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCN1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: XPAVEAFHECYFMX-WFHBFMCOSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.61, ALogP 5.97, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCN1CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)C1
InChIKey: XMQPDGYFCQPEGQ-SIVSNHIKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.59, ALogP 5.58, HBA 2, HBD 1, PSA 23.47, QED 0.48
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CC/N=C(\N)N[N+](=O)[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: ZUCOIBQKNRFGKH-FTJBHMTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 744.83, ALogP 0.49, HBA 11, HBD 5, PSA 253.76, QED 0.05
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCOCC1
InChIKey: RGTBPOJAPDHIJT-SPIMXWGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 697.92, ALogP 4.64, HBA 7, HBD 4, PSA 132.89, QED 0.23
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1
InChIKey: VHGZTJJXZVYRMV-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.79, ALogP 5.45, HBA 4, HBD 2, PSA 63.83, QED 0.64
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: OVLVJEWIMTYWCH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.5, ALogP 3.88, HBA 4, HBD 3, PSA 111.1, QED 0.68
Compound (SMILES): COc1cc(OC)c(-c2oc3ccccc3c(=O)c2O)c(OC)c1
InChIKey: VXUQKRREWQZEQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CCOc1c2ccoc2cc2oc(/C=C/C=C/c3ccccc3)cc(=O)c12
InChIKey: IGPWWAIMDXVYHJ-JMQWPVDRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 358.39, ALogP 5.66, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CSc2ccccc2O1
InChIKey: QAUVAHYHKLRJCQ-CQSZACIVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): c1ccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc2c1
InChIKey: JUUYFYSVESOHNG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 336.52, ALogP 4.72, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: QGKGZEGBAYIKEG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 356.55, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): Nc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: NMPJZCBLQWVVEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 2, PSA 76.72, QED 0.52
Compound (SMILES): CCCN(CCC)[C@H]1CCCc2cccc(O)c2C1
InChIKey: JNSMDZNFZCBLFV-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor site
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 261.41, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C(C[C@@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: VUVGGMKIMHUWTJ-APWZRJJASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 382.49, ALogP 3.07, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H]1CCSC1
InChIKey: ZOMNPGWFMCUJBM-DRNYJLRZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 699.96, ALogP 4.97, HBA 7, HBD 4, PSA 123.66, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCSC1
InChIKey: ZOMNPGWFMCUJBM-UEMRSFKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 699.96, ALogP 4.97, HBA 7, HBD 4, PSA 123.66, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: NIQINMSYVZRSSS-MSNCXEFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against P2 site in HIV protease.
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 655.88, ALogP 4.87, HBA 6, HBD 4, PSA 123.66, QED 0.23
Compound (SMILES): CC(C)S(=O)(=O)NC(=O)c1cccc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: MXAMTLFKQCXORY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 539.66, ALogP 3.65, HBA 6, HBD 3, PSA 137.04, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIKey: CQGXEHFFOCIEIQ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 361.23, ALogP 4.78, HBA 5, HBD 2, PSA 73.06, QED 0.7
Compound (SMILES): CCCOc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12
InChIKey: RCPBGBWHKGZPFO-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.38, ALogP 5.5, HBA 4, HBD 0, PSA 52.58, QED 0.48
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1
InChIKey: WONWFMKBQRHEHU-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.3, ALogP 4.26, HBA 6, HBD 3, PSA 110.36, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: BMSIWTRAIMEWTQ-SXOMAYOGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.61, ALogP 5.41, HBA 3, HBD 3, PSA 66.4, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(N)=O
InChIKey: FRDXWSPCQJVMNT-VZGAZVJKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 843.02, ALogP 4.26, HBA 8, HBD 7, PSA 235.12, QED 0.09
Compound (SMILES): CN(CCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: NHELSUKECDTJIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 245.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.58, ALogP 4.88, HBA 5, HBD 0, PSA 53.51, QED 0.36
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.49, ALogP 6.1, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Nc1ncc(CN2CCc3c([nH]c4ccccc34)C2)c(N)n1
InChIKey: GQMRCYBXVKJXAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.36, ALogP 1.68, HBA 5, HBD 3, PSA 96.85, QED 0.67
Compound (SMILES): Cn1c(C(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)cc2ccccc21
InChIKey: ZBQMJMAWFWQVBB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.51, ALogP 5.23, HBA 7, HBD 1, PSA 98.07, QED 0.18
Compound (SMILES): CCc1nccn1-c1ccccc1C(=O)Nc1ccc(C(=O)N(C)c2ccc(C)cc2OCc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: BCEZGQLWWKMCIT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 670.81, ALogP 6.24, HBA 7, HBD 1, PSA 100.01, QED 0.19
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using [3H]CGS-21680 as radioligand expressed in COS-7 cells
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H](CS)Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: BLPCGBUVUMBFIH-VWNXMTODSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.57, ALogP 4.26, HBA 4, HBD 3, PSA 75.63, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: KSBCINBAPFBEDZ-PKTZIBPZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.55, ALogP 4.25, HBA 3, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncn3)c3ccccc23)cc1
InChIKey: QGCUYXCPMZGMFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): CC(=O)NC(Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)NC(C)(C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: HXUVSTZIEQEVSV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 633.63, ALogP 2.11, HBA 7, HBD 6, PSA 214.58, QED 0.17
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: DEJIGJUTJUIFLI-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 659.77, ALogP -1.04, HBA 9, HBD 5, PSA 232.45, QED 0.04
Compound (SMILES): O=C(NCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1nsc2ccccc12
InChIKey: DQVSZMGSVSMZTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 285.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.5, ALogP 3.76, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): CN1CCN(CCNC(=O)c2nsc3ccccc23)CC1
InChIKey: WMXVMIIWAHJNQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 1.27, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=CN(O)C(CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RYHIQCQLOAVPLG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 546.52, ALogP 3.01, HBA 8, HBD 1, PSA 122.68, QED 0.26
Compound (SMILES): CN(CCN1CCCC1)C1CCc2cc(Cl)c(Cl)cc2C1
InChIKey: XOVFYKRTWRZVSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 327.3, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CC1(C)C2=CCN(Cc3ccccc3)C[C@@]2(C)CC[C@@H]1O
InChIKey: QCVAMJFEEZZWBC-PKOBYXMFSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.43, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C#N)cc2)nc(N)n1
InChIKey: UEJYRRPLCLQDQX-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.28, ALogP 4.5, HBA 6, HBD 2, PSA 96.85, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1ccccc1
InChIKey: YJOFXQWQYIOWNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 336.4, ALogP 3.19, HBA 5, HBD 3, PSA 105.82, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C
InChIKey: DWMBEPKCENULIA-PYMCNQPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against erythrocyte acetylcholinesterase (AChE) in humans.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 261.32, ALogP 1.43, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: YWNDDZRHHBUBPB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 242.3, ALogP 0.47, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3cccnc3)c3ccccc23)cc1
InChIKey: GNNTUYLPJHMKJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Oc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: CCVDZJHZVAQGSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 347.81, ALogP 5.06, HBA 4, HBD 0, PSA 47.9, QED 0.52
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCCO1
InChIKey: QYMSAHRHXPUNSA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.44, ALogP 3.55, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1nsc2ccccc12
InChIKey: XXTACOMMLAVRLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 3191 nM (pChEMBL 5.5)
Descriptors: MW 400.94, ALogP 3.5, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)CCC2(F)F)CC1
InChIKey: ICRPTZMWRJGNQI-CLIDGEQKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 648.75, ALogP 7.23, HBA 4, HBD 1, PSA 72.96, QED 0.22
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)COc1ccc2ccccc2c1
InChIKey: ZUXKMUUWKCVLRM-XWYKLZMASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 576.69, ALogP 2.36, HBA 6, HBD 5, PSA 159.85, QED 0.16
Compound (SMILES): O=CN(O)C(CCN1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: ZOYPENCXBQHGNW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.51, ALogP 3.09, HBA 8, HBD 1, PSA 105.61, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1
InChIKey: PUWGCBYRYTWKFB-ARAYERICSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 700.88, ALogP 3.81, HBA 8, HBD 4, PSA 150.21, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: GJDIFNWXHFMAAR-AZGAKELHSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.68, ALogP 7.12, HBA 2, HBD 1, PSA 23.47, QED 0.27
Compound (SMILES): CCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: XCCLUBJSLMABMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CCCC[C@H](CN[C@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MQPXOVRKKPPKFZ-UARQTHDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 769.99, ALogP -2, HBA 10, HBD 11, PSA 328.34, QED 0.02
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIKey: QNEGZKIGTFPZCG-SBTFMMBJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 698.76, ALogP -0.88, HBA 10, HBD 8, PSA 255.35, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1CCCN1CP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(C)C)C(N)=O
InChIKey: HORWQXUKLVDULC-CZEMMQRTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 613.7, ALogP 2.44, HBA 6, HBD 5, PSA 170.93, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
InChIKey: COCYGNDCWFKTMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 82985.08 nM (pChEMBL 4.079999923706055)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65