lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](CO)(C2)[C@H]13
InChIKey: JKVHRIYIUCRJFF-VKTIVEEGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 340.47, ALogP 3.08, HBA 3, HBD 2, PSA 48.49, QED 0.9
Compound (SMILES): CC[C@H]1C[C@H]2CN3Cn4c(c(COC)c5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: OTMISWKUNNTVAS-YOTMJQBJSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as inhibition of menthol-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to menthol stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 398.5, ALogP 3.3, HBA 6, HBD 0, PSA 52.93, QED 0.72
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: NVVDQMVGALBDGE-YEEBJNCVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as inhibition of menthol-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to menthol stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.45, ALogP 3.26, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC(C)NC(C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: PUJSISCOOGNILX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 554.7, ALogP 4.89, HBA 7, HBD 2, PSA 101.26, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC(C)N(C)C(C)C4)c4ccc(C)cc34)cc2)c1C
InChIKey: FJTHZODJYYGEFT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 568.72, ALogP 5.23, HBA 7, HBD 1, PSA 92.47, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCNCC4)c4ccc(C)cc34)cc2)c1C
InChIKey: ZJOHCDHMBFDXRZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.64, ALogP 4.11, HBA 7, HBD 2, PSA 101.26, QED 0.34
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCF)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: LAXIQNCGSCEZBB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.69, ALogP 4.79, HBA 7, HBD 1, PSA 92.47, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC(F)F)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: BNKGKXJXUYLRED-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 590.68, ALogP 5.09, HBA 7, HBD 1, PSA 92.47, QED 0.26
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC(F)(F)F)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: KMDRIMHUTXEWQF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 608.67, ALogP 5.39, HBA 7, HBD 1, PSA 92.47, QED 0.26
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@@H](O)CN5C[C@@H]4C)c4ccc(C)cc34)cc2)c1C
InChIKey: DLCYGZJMVABJII-WDDWZANVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 596.73, ALogP 4.34, HBA 8, HBD 2, PSA 112.7, QED 0.29
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@H]4CN5)c4ccc(C)cc34)cc2)c1C
InChIKey: WSUHRCFIXFAZFR-UPVQGACJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.65, ALogP 4.25, HBA 7, HBD 2, PSA 101.26, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@H]4CN5C)c4ccc(C)cc34)cc2)c1C
InChIKey: QADYICPXCLUKAL-DQEYMECFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 552.68, ALogP 4.59, HBA 7, HBD 1, PSA 92.47, QED 0.32
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5ccc(F)cc5)CC4)c4ccc(C)cc34)cc2)c1C
InChIKey: OEQBTCBROKYGDY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 634.76, ALogP 6.16, HBA 7, HBD 1, PSA 92.47, QED 0.19
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(OC)cc34)cc2)c1C
InChIKey: OVKRIGAQMIPFNF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 556.67, ALogP 4.15, HBA 8, HBD 1, PSA 101.7, QED 0.31
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: WLWPYBSPKCILMB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 561.09, ALogP 4.8, HBA 7, HBD 1, PSA 92.47, QED 0.31
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(F)c(Cl)cc34)cc2)c1C
InChIKey: RTIVTQKATKGTKF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 579.08, ALogP 4.94, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(Br)cc34)cc2)c1C
InChIKey: SGYFUQRGLJGWCD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 619.56, ALogP 5.22, HBA 7, HBD 1, PSA 92.47, QED 0.27
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C(F)(F)F)cc34)cc2)c1C
InChIKey: VHLIJHNUMGWBJU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 594.64, ALogP 5.16, HBA 7, HBD 1, PSA 92.47, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(Cl)cc34)cc2)c1C
InChIKey: BXJRGWPXDMUJRE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 575.11, ALogP 5.11, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C#N)cc34)cc2)c1C
InChIKey: ONNHKXZUCHZGMJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 551.65, ALogP 4.02, HBA 8, HBD 1, PSA 116.26, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(Br)c(C)cc34)cc2)c1C
InChIKey: DRMWSFRPKMHIEH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 619.56, ALogP 5.22, HBA 7, HBD 1, PSA 92.47, QED 0.27
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(Cl)c(C)cc34)cc2)c1C
InChIKey: VEXWDYQHJDYFMJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.11, ALogP 5.11, HBA 7, HBD 1, PSA 92.47, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(Cl)c(Cl)cc34)cc2)c1C
InChIKey: MHDNDYQETKJDDA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 595.53, ALogP 5.45, HBA 7, HBD 1, PSA 92.47, QED 0.27
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(F)cc34)cc2)c1C
InChIKey: XXEKPXVFNRHEDM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 544.63, ALogP 4.28, HBA 7, HBD 1, PSA 92.47, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: OWLZQCCDGDPNOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 605.14, ALogP 4.81, HBA 8, HBD 1, PSA 101.7, QED 0.25
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCO)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: UFBGGGOMAUFVAW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 591.11, ALogP 4.16, HBA 8, HBD 2, PSA 112.7, QED 0.27
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC(=O)N(C)C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: LTWFESYJBOYMLB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 632.16, ALogP 4.26, HBA 8, HBD 1, PSA 112.78, QED 0.26
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5cc(C)on5)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: BFYCPGWDAOWTSD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 642.16, ALogP 5.66, HBA 9, HBD 1, PSA 118.5, QED 0.2
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: QFIIXHNSRPKHPY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 630.15, ALogP 4.01, HBA 8, HBD 1, PSA 112.78, QED 0.29
Compound (SMILES): CCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: ORKAQHAYFDUVRI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 547.06, ALogP 4.41, HBA 7, HBD 1, PSA 92.47, QED 0.35
Compound (SMILES): CC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: UEYBLYWXOJIQPE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.03, ALogP 4.02, HBA 7, HBD 1, PSA 92.47, QED 0.38
Compound (SMILES): Cc1c(C(=O)CCC(F)(F)F)cnn1-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)cc1
InChIKey: VPAGCBLLJMPOTC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 615.06, ALogP 5.34, HBA 7, HBD 1, PSA 92.47, QED 0.27
Compound (SMILES): COc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2C[C@@H]2CCCN3CCCC[C@H]23)cc1
InChIKey: TZCMOUOFLGIXFI-WMZHIEFXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.54, ALogP 5.92, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(O)CC(C)(C)C2
InChIKey: POYRFSUTMLLSAC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 414.14, ALogP 4.71, HBA 3, HBD 1, PSA 38.05, QED 0.73
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1F
InChIKey: TUMNPBPSVJSXSL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 467.52, ALogP 2.85, HBA 9, HBD 1, PSA 123.61, QED 0.68
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1F
InChIKey: IYPWBHJICBZOMB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.51, ALogP 2.9, HBA 9, HBD 0, PSA 120.81, QED 0.63
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIKey: HYPHBLWZNULUJZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.53, ALogP 3.29, HBA 9, HBD 0, PSA 120.81, QED 0.63
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3CCC3)CC2)c1F
InChIKey: WEZSJMODUHEZCP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.52, ALogP 3.05, HBA 9, HBD 0, PSA 120.81, QED 0.61
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C(F)(F)F)CC2)c1F
InChIKey: DALQKCVRGANGDS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 536.5, ALogP 3.84, HBA 9, HBD 0, PSA 120.81, QED 0.51
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C#N)CC2)c1F
InChIKey: JYTQGMVVDLNMCV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 493.52, ALogP 2.8, HBA 10, HBD 0, PSA 144.6, QED 0.59
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)CF)CC2)c1F
InChIKey: TVSIXBJHCVIUCO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 500.52, ALogP 3.24, HBA 9, HBD 0, PSA 120.81, QED 0.56
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)F)CC2)c1F
InChIKey: ATSAXEGMADWFEV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 472.47, ALogP 2.81, HBA 9, HBD 0, PSA 120.81, QED 0.62
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@H](C)CF)CC2)c1F
InChIKey: BKEOSKPDNQWDSX-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.5, ALogP 2.85, HBA 9, HBD 0, PSA 120.81, QED 0.58
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@@H](C)CF)CC2)c1F
InChIKey: BKEOSKPDNQWDSX-LBPRGKRZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 486.5, ALogP 2.85, HBA 9, HBD 0, PSA 120.81, QED 0.58
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@H](C)C(F)(F)F)CC2)c1F
InChIKey: LDCKFNQAGLBTSF-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.48, ALogP 3.45, HBA 9, HBD 0, PSA 120.81, QED 0.53
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CC[C@H](CCc2ccccc2)CC1
InChIKey: UZYBZAKATAOVCG-IVHGUIJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.53, ALogP 5.16, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CC[C@@H](CCc2ccccc2)CC1
InChIKey: UZYBZAKATAOVCG-OKDASEJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.53, ALogP 5.16, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OS(N)(=O)=O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: MENMEXOXMYADPY-SUXCAEKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 565.82, ALogP 5.52, HBA 6, HBD 2, PSA 115.92, QED 0.34
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZFHYOSPBLYPCBO-SUXCAEKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 20530 nM (pChEMBL 4.690000057220459)
Descriptors: MW 565.82, ALogP 5.52, HBA 6, HBD 2, PSA 115.92, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]c1=O
InChIKey: TYZNQCNJYPBIKM-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.82, ALogP 3.52, HBA 6, HBD 2, PSA 87.96, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: UCWKAKPLVUTIMU-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.48, ALogP 3.11, HBA 9, HBD 2, PSA 100.69, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: HGSCZPFYZGNCLI-PCLIKHOPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.51, ALogP 4.27, HBA 8, HBD 2, PSA 91.46, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCNCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: SGWFIJSYEOLUGL-MFKUBSTISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.5, ALogP 2.69, HBA 9, HBD 3, PSA 103.49, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2c(/C=N/Nc3nc4ccccc4nc3O)c(C)nn2-c2ccccc2)CC1
InChIKey: GFECJSAJCVJBKE-WGOQTCKBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.54, ALogP 2.94, HBA 9, HBD 2, PSA 111.77, QED 0.34
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCc2ccccc2)CC1.Cl.Cl
InChIKey: ZSIVNJLPEKTRBN-IPZLUAPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.5, ALogP 4.22, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCCc2ccccc2)CC1.Cl.Cl
InChIKey: XZCWPAXDSFBWFB-MCXZQIONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CN(C)C1(c2ccccc2)CCC(NC(=O)Cc2ccccc2)CC1.Cl
InChIKey: KLHBMWOJGJDJTL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 336.48, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NC(=O)NCCCc2ccccc2)CC1.Cl
InChIKey: JNGFPKZZBXTCME-QRIJWHNFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 379.55, ALogP 4.32, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)nn2)c1C
InChIKey: BJGNAIOOAINEET-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 563.06, ALogP 3.59, HBA 9, HBD 1, PSA 118.25, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2cnc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cn2)c1C
InChIKey: CPGFYWIDGQNGRU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 563.06, ALogP 3.59, HBA 9, HBD 1, PSA 118.25, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn([C@H]2CC[C@H](NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C
InChIKey: UHGGAGLUOXPABX-YHBQERECSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 567.13, ALogP 4.47, HBA 7, HBD 1, PSA 92.47, QED 0.41
Compound (SMILES): CCCC(=O)c1cnn(C2CCN(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C
InChIKey: CYMPIFSEGHZYOW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.12, ALogP 3.54, HBA 8, HBD 1, PSA 95.71, QED 0.42
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(OC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: MFTNUFUMHSJQIL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 562.07, ALogP 4.76, HBA 8, HBD 0, PSA 89.67, QED 0.17
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C#N)c2)c1C
InChIKey: OVHXLZLNORTROC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 586.1, ALogP 4.67, HBA 8, HBD 1, PSA 116.26, QED 0.3
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C(=O)O)c2)c1C
InChIKey: WGJANBNZZCUOCW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 605.1, ALogP 4.5, HBA 8, HBD 2, PSA 129.77, QED 0.27
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C(N)=O)c2)c1C
InChIKey: NGVGPDQUAMGXTG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 604.11, ALogP 3.9, HBA 8, HBD 2, PSA 135.56, QED 0.28
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc3c(c2)OCCN3C(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)c1C
InChIKey: ZEPYQOKZKRUNGH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 603.12, ALogP 4.58, HBA 8, HBD 0, PSA 92.91, QED 0.29
Compound (SMILES): CN1CCc2cc(N)c(O)cc2C(c2ccccc2)C1
InChIKey: QZMSOIXRJNNDHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): CN1CCc2cc(O)ccc2C(c2ccccc2)C1
InChIKey: YQRZJWYKYUBPKB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 253.35, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCc2cc(O)c(N)cc2C(c2ccccc2)C1
InChIKey: CRJSRJODHRMHOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): CN1CCc2cc(NCc3ccccc3)c(O)cc2C(c2ccccc2)C1
InChIKey: CIGXEMMADCNHCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.49, ALogP 4.62, HBA 3, HBD 2, PSA 35.5, QED 0.67
Compound (SMILES): CN1CCc2cc(NCc3cccc(Cl)c3)c(O)cc2C(c2ccccc2)C1
InChIKey: YHMQCSCPZGQBBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.93, ALogP 5.28, HBA 3, HBD 2, PSA 35.5, QED 0.59
Compound (SMILES): Cc1cccc(CNc2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)c1
InChIKey: BJSBCWNGMVPHTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cc1ccccc1CNc1cc2c(cc1O)C(c1ccccc1)CN(C)CC2
InChIKey: GMNXWFJVOXRYKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cc1ccc(CNc2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)cc1
InChIKey: RYHACVCHCMPULY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): CC(=O)Nc1cc2c(cc1O)C(c1ccccc1)CN(C)CC2
InChIKey: ZAWHSSDPGDMUJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 2.97, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CN1CCc2cc(-n3cccc3)c(O)cc2C(c2ccccc2)C1
InChIKey: YJBSIECJUNJUGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 3.8, HBA 3, HBD 1, PSA 28.4, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)cc1
InChIKey: QUTOXCQDVCWRKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): Cc1cccc(-c2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)c1
InChIKey: IRKUMRQQBHRFLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cc2c(cc1O)C(c1ccccc1)CN(C)CC2
InChIKey: XPPRXZLCSISYMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CN1CCc2cc(-c3ccc4ccccc4c3)c(O)cc2C(c2ccccc2)C1
InChIKey: JWWAFXZDXMRKOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 5.83, HBA 2, HBD 1, PSA 23.47, QED 0.47
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)c(O)cc2C(c2ccccc2)C1
InChIKey: MQNXSZOCUGNTGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.44, ALogP 4.38, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CN1CCc2cc(O)c(CO)cc2C(c2ccccc2)C1
InChIKey: JZGXUWOYCFNOGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 2.5, HBA 3, HBD 2, PSA 43.7, QED 0.89
Compound (SMILES): CN1CCc2cc(O)c(CN)cc2C(c2ccccc2)C1
InChIKey: MEJNSTSZPFFDHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 2.47, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): CN1CCc2cc(N)ccc2C(c2ccccc2)C1
InChIKey: GZCUMTDIYBMHMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 252.36, ALogP 2.89, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CN1CCc2ccc(N)cc2C(c2ccccc2)C1
InChIKey: JNDPGFKINLFTLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 252.36, ALogP 2.89, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CNc1ccc2c(c1)C(c1ccccc1)CN(C)CC2
InChIKey: CUSZCLNHUVAVNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 266.39, ALogP 3.35, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN1CCc2ccc(N(C)C)cc2C(c2ccccc2)C1
InChIKey: XHBCNWXFDIVQPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.42, ALogP 3.37, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCc2cc3oc(=O)[nH]c3cc2C(c2ccccc2)C1
InChIKey: USQVNDTUQKYGMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 2.74, HBA 3, HBD 1, PSA 49.24, QED 0.75
Compound (SMILES): CN1CCc2cc3c(cc2C(c2ccccc2)C1)NC(=O)CO3
InChIKey: YSGKLWGOMLHFLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.64, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CN1CCc2cc3ocnc3cc2C(c2ccccc2)C1
InChIKey: OBHRXPIOBQKIDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 278.36, ALogP 3.45, HBA 3, HBD 0, PSA 29.27, QED 0.68
Compound (SMILES): CN1CCN(c2nc3cc4c(cc3o2)CCN(C)CC4c2ccccc2)CC1
InChIKey: CQGFBLASKNNFBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 3.2, HBA 5, HBD 0, PSA 35.75, QED 0.69
Compound (SMILES): CCCCn1c(Cc2ccc(Cl)c(Cl)c2)nc2cc(C(F)(F)F)ccc21
InChIKey: BFKQXTMJTDBGEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.26, ALogP 6.75, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): COCCn1c(Cc2ccc(Cl)c(Cl)c2)nc2cc(C(F)(F)F)ccc21
InChIKey: MHNJPEVGTJNARB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 403.23, ALogP 5.6, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-HQPOOZHGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CN[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: GRIXTDHIYXACON-HFSDZXIBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.46, ALogP 4.76, HBA 2, HBD 2, PSA 37.05, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCO[C@]31CC[C@](c2ccccc2)(N(C)C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: MCVNRHSPNBARTO-UAYJJFOUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 374.53, ALogP 5.28, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(O)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: QXBVQCJOISMXAH-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human recombinant NOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.5, ALogP 4.67, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCO[C@]31CC[C@](c2ccccc2)(N(C)C)CC1.Cl
InChIKey: FDFLFJKAMLZRLE-UAYJJFOUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 390.53, ALogP 4.98, HBA 3, HBD 1, PSA 37.49, QED 0.69
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KAAPXWSYROPAEL-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 514.65, ALogP 3.2, HBA 9, HBD 2, PSA 122.47, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NDWOEUVAOGUXGP-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 513.66, ALogP 3.81, HBA 8, HBD 2, PSA 109.58, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DCFNMFYAKVXCLN-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 544.7, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.42
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)c(F)c2)CC1
InChIKey: LFOWPAZJQIZNHI-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 556.71, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.43