lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(O)cc4)c(F)c3)c(F)c2)CC1
InChIKey: PNSGYWXRFOWVFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Interaction with human cytochrome P450 isoform 3A4 expressed in baculovirus-insect cells
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 366.36, ALogP 5.12, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): Cc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: WTOMXQPJJMYNRR-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.44, ALogP 4.52, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CC(=O)OCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: DTUSYZOXNYGOKX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.36, ALogP 4.87, HBA 6, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(F)cc4)c(F)c3)c(F)c2)CC1
InChIKey: PYLGXNLJVJXKBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.35, ALogP 5.55, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC(C)(C)C1
InChIKey: NPPAGUSXMQPYGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 410.53, ALogP 6.59, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: XRPAUIBGXYFJRR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 377.39, ALogP 2.96, HBA 5, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21
InChIKey: ADFGJCKLRVQNKX-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09252
Assay: Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.89, ALogP 3.11, HBA 5, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIKey: KSLCYQTUSSEGPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 458.34, ALogP 4.96, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: GCKMFJBGXUYNAG-HLXURNFRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 4.27, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ncnc12
InChIKey: NJQQVASVGXHRDC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.45, ALogP 4.25, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)sc21
InChIKey: WRWZKICFIPWGNY-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.95, ALogP 3.02, HBA 6, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc2ccc(CCCO)cc2c1O
InChIKey: VMPDJKLCDOCUMM-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09252
Assay: Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.84, ALogP 3.45, HBA 4, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)ccc21
InChIKey: SXLQSQMKOYVAAW-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09252
Assay: Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 425.92, ALogP 2.95, HBA 5, HBD 1, PSA 63.57, QED 0.68
Compound (SMILES): CC(C)CC(C/C=C1/COC(CO)(COC(=O)C(C)(C)C)C1)CC(C)C
InChIKey: ZZNLNGDYKWBALR-DJKKODMXSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-PDBu binding to C1b domain of protein kinase C delta without phosphatidylserine
Measurement: Ki = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 368.56, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=S)CC(C)C
InChIKey: WEAXGDQVWHPARP-GIJQJNRQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-PDBu binding to C1b domain of protein kinase C delta without phosphatidylserine
Measurement: Ki = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 398.61, ALogP 5.08, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=S)C(C)(C)C)OC1=O)CC(C)C
InChIKey: MJVOZZPYOLLRCY-GIJQJNRQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-PDBu binding to C1b domain of protein kinase C delta without phosphatidylserine
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.61, ALogP 5.08, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIKey: JLIDQWKTZPUAMJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against HER2 (ErbB2)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.45, ALogP 4, HBA 8, HBD 3, PSA 128.76, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KLGDIFUIQLJAAR-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 421.91, ALogP 2.99, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KUPKOIOPQVEAPX-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 423.9, ALogP 3.9, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SDPNOIGDWTUQEV-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 379.87, ALogP 3.22, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: RCVMZVZBCGIKNQ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.91, ALogP 2.71, HBA 6, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIKey: BIPJMTJKFWKTPB-BLORVFSFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.48, ALogP 4.66, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: CWYUNIAGLBIPIP-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.542 nM (pChEMBL 9.270000457763672)
Descriptors: MW 419.89, ALogP 3.28, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: XVBPEQFOAPLQGK-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.203 nM (pChEMBL 9.6899995803833)
Descriptors: MW 453.88, ALogP 2.66, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DRBHMPWPYAXXIX-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.835 nM (pChEMBL 9.079999923706055)
Descriptors: MW 503.89, ALogP 3.54, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: RPXYGWOWNPRMRE-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 0.844 nM (pChEMBL 9.069999694824219)
Descriptors: MW 480.34, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)s1
InChIKey: YWRVKEHHSZEJNV-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.707 nM (pChEMBL 9.149999618530273)
Descriptors: MW 415.47, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)o1
InChIKey: ITNMNPHEONYWAC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 464.27, ALogP 2.16, HBA 6, HBD 1, PSA 101.32, QED 0.73
Compound (SMILES): Nc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCOCC1=O
InChIKey: INLXEGDYWOAZAA-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.824 nM (pChEMBL 9.079999923706055)
Descriptors: MW 450.9, ALogP 2.1, HBA 7, HBD 2, PSA 114.2, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
InChIKey: OYFFEZUIIXCYJD-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 435.93, ALogP 3.3, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: PQLBJVPZXNPVOS-HLBWOJLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibitory concentration against human protease activated receptor 1 using [3H]-haTRAP as radioligand
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 455.52, ALogP 6.78, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LTBDUUVNJFIMTM-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory concentration against Cholecystokinin B receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 743.91, ALogP 5.27, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1
InChIKey: FBKMRPXQTLKWBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human potassium channel HERG
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.87, ALogP 4.25, HBA 6, HBD 1, PSA 63.94, QED 0.65
Compound (SMILES): CCCN(CCC)C1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: High binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-LBPRGKRZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Low binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCn2ncc(Cl)c2C1
InChIKey: SHBKBFYVWDZZMP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Low binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 255.79, ALogP 2.97, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): CCCNC1CCn2ncc(C(=O)OC)c2C1
InChIKey: YTVZWXSONDLPSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.3, ALogP 0.98, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C(=O)OC)c2C1
InChIKey: PBNAEPBSIPQZEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.38, ALogP 2.11, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCn2ncc(CO)c2C1
InChIKey: RVLMLEAKRSXVHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.37, ALogP 1.81, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C=O)c2C1
InChIKey: GFJQMJYOLGYPBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.36, ALogP 2.13, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: UDUYCVOUOVCOFL-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 455.96, ALogP 3.85, HBA 6, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MAOZUYDDGGFCKF-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 439.9, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: GXCHQFWNFMZMSC-ZLNRFVROSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.47, ALogP 4.99, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: BGXHDIGHXCGJJR-SRZZPIQSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.43, ALogP 2.41, HBA 5, HBD 1, PSA 102.73, QED 0.7
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O
InChIKey: IJQVCFYGSGMSPC-RSXGOPAZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE-2 from human Prostanoid EP2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 3.84, HBA 6, HBD 3, PSA 116.53, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(C(F)(F)F)cc1/N=C/c1coc2ccccc2c1=O
InChIKey: AKQUBCFUPRIFED-HCGXMYGOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.43, ALogP 1.86, HBA 7, HBD 2, PSA 162.89, QED 0.55
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: UZJAIYJXBYWENR-AREMUKBSSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human Prostanoid IP receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.49, ALogP 4.34, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: LBYPGUINQFECHD-DJKKODMXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 342.38, ALogP 2.5, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
InChIKey: IBRPSHUYWHRYQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against CDK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.49, ALogP 6.04, HBA 8, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: VJYIHZYIBQTDLP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.89, ALogP 4.93, HBA 6, HBD 3, PSA 96.37, QED 0.31
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: UHBHXSDKGLPPGO-HTDHLNIYSA-N
Target: Endochitinase B1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873X9
Assay: Inhibitory activity against Chitinase B1 (AfChiB1) using fuorometric assay with 4-methylumbelliferyl-b-D-N,N0-diacetylchitobiose as substrate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 675.7, ALogP -2.79, HBA 9, HBD 10, PSA 288.32, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VPRPGHWVFIVNRD-LSLKUGRBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S from human
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.25, ALogP 3.7, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-ZEQRLZLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Potency against Cathepsin B in HepG2 cells by whole cell enzyme occupancy assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): CC(C)CC(NC(c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S from human
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc2c1OCO2
InChIKey: AXQQFUIYRITDQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.32, ALogP 2.35, HBA 7, HBD 2, PSA 106.96, QED 0.87
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OMIMAFBBRNJDDU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.56, ALogP 5.36, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIKey: MHWZNBBELRMCAO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.53, ALogP 4.62, HBA 6, HBD 3, PSA 112.66, QED 0.35
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OZBSREXZWADXQE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 429.52, ALogP 4.64, HBA 4, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccc1
InChIKey: QQFIDVOPZHXZPF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.55, ALogP 5.26, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIKey: UILYPHAKDBTKQV-UFYCRDLUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein-tyrosine phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.55, ALogP -0.16, HBA 6, HBD 4, PSA 164.53, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: DCVWYSMRLGKIJB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibitory concentration against recombinant human cytochrome P450 17A1 using progesterone as substrate
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CC(O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIKey: XVYWAUINFAXEKA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 485.62, ALogP 5.93, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): N#Cc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: BRNSTMOAGOETDI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibitory concentration against recombinant human cytochrome P450 17A1 using progesterone as substrate
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 230.27, ALogP 3.77, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1Br
InChIKey: ZVOWEWSHEFYCIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.18, ALogP 4.67, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MDXMZUQFVFTPDO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: LKWJZYANXRMNDY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 575.62, ALogP 6.43, HBA 7, HBD 4, PSA 133.79, QED 0.11
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S from human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): Brc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MAIJPIYXFRLIEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.16, ALogP 4.66, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CCOc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: CQLHDOYGDGBDQA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.31, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): N#CCNC(=O)C1(NC(c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1
InChIKey: BWTADDUGYRQSQU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S from human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 4.3, HBA 5, HBD 3, PSA 80.19, QED 0.5
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
InChIKey: KGFMFEQQZNKWLP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 463.51, ALogP 4.48, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: ZDEDZSBCUXOIBZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S from human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 2.84, HBA 5, HBD 3, PSA 97.26, QED 0.59
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O
InChIKey: WUXTURZHMMFRPK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective agonist concentration for transcriptional repression of IL-6 production in IL-1 stimulated human foreskin fibroblasts
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 441.38, ALogP 3.8, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1ccccc1
InChIKey: WJEDKJKCQOZDNI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.39, ALogP 3.96, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): CC(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: YGYIVBNMBYBQGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.42, ALogP 3.41, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(C)C(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: MGDHDHQGYPSORD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.47, ALogP 4.05, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective agonist concentration for transcriptional repression of IL-6 production in IL-1 stimulated human foreskin fibroblasts
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
InChIKey: ZZWNDPPQMABJJG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.55, ALogP 5.21, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZh cells using [14C]deoxycorticosterone as substrate measured by screening assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1Cl
InChIKey: BMTHOHYTXCPKJC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIKey: LVZOQUMLGOHFGL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.58, ALogP 5.35, HBA 6, HBD 3, PSA 112.66, QED 0.41
Compound (SMILES): CCc1c(C(=O)NCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: TYIJYIGEKOSLCM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against Sal2 (salivary gland carcinoma) cell line expressing active HER2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 519.61, ALogP 4.45, HBA 9, HBD 2, PSA 106.96, QED 0.26
Compound (SMILES): CCc1c(C(=O)OCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: CQTPFJKIPFEALQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against Sal2 (salivary gland carcinoma) cell line expressing active HER2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 520.6, ALogP 4.88, HBA 10, HBD 1, PSA 104.16, QED 0.2
Compound (SMILES): CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VTLGISZPEUFMGV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against Sal2 (salivary gland carcinoma) cell line expressing active HER2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 521.59, ALogP 4.88, HBA 10, HBD 2, PSA 116.19, QED 0.28
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: KRLGQBXIHBDUPS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibitory concentration against recombinant human cytochrome P450 17A1 using progesterone as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc2c(Cl)c(-c3cccnc3)ccc2c1Cl
InChIKey: HSQPJHLNSQHIOX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibitory concentration against recombinant human cytochrome P450 17A1 using progesterone as substrate
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 304.18, ALogP 5.22, HBA 2, HBD 0, PSA 22.12, QED 0.65