lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCc2ccccc2)CC1.Cl.Cl
InChIKey: NBQQDZBPBMNOJF-OPPVHOIFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.47, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4CCN(C2=O)[C@@H]13
InChIKey: LTQINICYLGNLHN-IMDACWRGSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 2.79, HBA 4, HBD 1, PSA 71.63, QED 0.83
Compound (SMILES): CC[C@H]1C[C@H]2CN3CC[C@@]4(O)C(=Nc5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: AVRFPRAAVSCSSZ-YPENQOSPSA-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 384.48, ALogP 2.65, HBA 6, HBD 1, PSA 71.36, QED 0.81
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@@H]4O[C@@]56[C@@H]7C[C@@]4(CN5c4c(OC)cccc4[C@@]64CCN5CC[C@@H]6OCC[C@]6(C7)[C@H]54)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: RZBFPDQKWUWUCK-SFUBKHQQSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 716.88, ALogP 4.53, HBA 10, HBD 1, PSA 84.97, QED 0.45
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 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 = 19000 nM (pChEMBL 4.71999979019165)
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 icilin-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to icilin stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 icilin-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to icilin 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), 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 = 102 nM (pChEMBL 6.989999771118164)
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), 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 = 28 nM (pChEMBL 7.550000190734863)
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), 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 = 26 nM (pChEMBL 7.579999923706055)
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), 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 = 19 nM (pChEMBL 7.71999979019165)
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), 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 = 19 nM (pChEMBL 7.71999979019165)
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), 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 = 66 nM (pChEMBL 7.179999828338623)
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), 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 = 15 nM (pChEMBL 7.820000171661377)
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), 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 = 86 nM (pChEMBL 7.070000171661377)
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), 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 = 70 nM (pChEMBL 7.159999847412109)
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), 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 = 12 nM (pChEMBL 7.920000076293945)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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), 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 = 76 nM (pChEMBL 7.119999885559082)
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), 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 = 118 nM (pChEMBL 6.929999828338623)
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), 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 = 138 nM (pChEMBL 6.860000133514404)
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), 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 = 99 nM (pChEMBL 7)
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), 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 = 142 nM (pChEMBL 6.849999904632568)
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(C)CC4)c4cc(C)ccc34)cc2)c1C
InChIKey: ZVPJHVKIMNZNKI-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 540.67, ALogP 4.45, HBA 7, HBD 1, PSA 92.47, QED 0.33
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C(N)=O)cc34)cc2)c1C
InChIKey: FEEDMBJWODDONY-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 569.67, ALogP 3.24, HBA 8, HBD 2, PSA 135.56, QED 0.3
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 = 8 nM (pChEMBL 8.100000381469727)
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), 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 = 336 nM (pChEMBL 6.46999979019165)
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), 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 = 143 nM (pChEMBL 6.840000152587891)
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), 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 = 574 nM (pChEMBL 6.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 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), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 7.91 nM (pChEMBL 8.100000381469727)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 6.53 nM (pChEMBL 8.1899995803833)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 92.9 nM (pChEMBL 7.03000020980835)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 65.5 nM (pChEMBL 7.179999828338623)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig 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): Oc1ccc(C2Oc3c(c(O)cc4c3C3c5c(O)cc(O)c(O)c5OC(c5ccc(O)c(O)c5)(O4)C3O)CC2O)cc1O
InChIKey: IUPQNGNZYZDZOI-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 592.51, ALogP 2.5, HBA 13, HBD 10, PSA 229.99, QED 0.12
Compound (SMILES): O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)Nc1ccc2c(Cl)c(OCCc3ccccc3)oc(=O)c2c1
InChIKey: VVVPWOUPIRZCAH-QOIMHMMJSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 768.38, ALogP 6.09, HBA 8, HBD 5, PSA 167.87, QED 0.06
Compound (SMILES): COc1ccc(Nc2cc(C)c3cc(NC(=O)c4cc5ccccc5[nH]4)ccc3n2)cc1
InChIKey: XIHGBLWCWSAVQN-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.49, ALogP 6.03, HBA 4, HBD 3, PSA 79.04, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O.Cl
InChIKey: WJEHXKPQAJMJEX-ZMMNVTBHSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 643.74, ALogP -2.81, HBA 10, HBD 9, PSA 275.22, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCCCC(=O)O)[C@@H](C)O.Cl
InChIKey: RAPCGTPXBQEXOL-MKLONEIYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 657.77, ALogP -2.42, HBA 10, HBD 9, PSA 275.22, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCC(=O)O)[C@@H](C)O.Cl
InChIKey: QNIWHKDCTPMXBL-FTMZTGPMSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 629.71, ALogP -3.2, HBA 10, HBD 9, PSA 275.22, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCCC(N)=O)[C@@H](C)O.Cl
InChIKey: IVISOJPLLDBIOA-ZMMNVTBHSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 642.75, ALogP -3.41, HBA 10, HBD 9, PSA 281.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: HOYGLVDNWHYAIE-ILUYFEGYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.56, ALogP -2.43, HBA 8, HBD 7, PSA 220.1, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O
InChIKey: SJXYTINLHKAMAM-GJRUGSBJSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.59, ALogP -2.04, HBA 8, HBD 7, PSA 220.1, QED 0.12
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RTXUUXAMHZDQTP-XCNSUXLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 549.82, ALogP 6.55, HBA 5, HBD 1, PSA 95.69, QED 0.32
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: SKFXLEFVOWNLBK-FZFNOLFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 551.79, ALogP 5.42, HBA 6, HBD 1, PSA 112.76, QED 0.47
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: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
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(=O)[C@@H]3[C@@]4(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZXQFFNQELPCOLJ-CYVYTNFQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 563.8, ALogP 5.73, HBA 6, HBD 1, PSA 112.76, QED 0.44
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZDBLEURWEIVBGB-QLTLHDMSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 563.8, ALogP 5.58, HBA 6, HBD 1, PSA 112.76, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]c1=O
InChIKey: TYZNQCNJYPBIKM-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.55, ALogP 4.32, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](N)CC1
InChIKey: KVRGHMFZWJMOBY-HDJSIYSDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 218.34, ALogP 2.34, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@H](N2CCCCC2)CC1.Cl
InChIKey: BSTLITBDKBJSAZ-AQDIUKAZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 286.46, ALogP 3.87, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(F)cc(F)c3O)o2)S1
InChIKey: DBMBIVBFQOYZEO-WZUFQYTHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 323.28, ALogP 3.25, HBA 5, HBD 2, PSA 79.54, QED 0.83
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), 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 = 17 nM (pChEMBL 7.769999980926514)
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), 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 = 275 nM (pChEMBL 6.559999942779541)
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), 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 = 40 nM (pChEMBL 7.400000095367432)
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), 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 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), 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 = 480 nM (pChEMBL 6.320000171661377)
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), 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 = 48 nM (pChEMBL 7.320000171661377)
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), 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 = 75 nM (pChEMBL 7.119999885559082)
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), 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 = 266 nM (pChEMBL 6.579999923706055)
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), 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 = 559 nM (pChEMBL 6.25)
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(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 = 334 nM (pChEMBL 6.480000019073486)
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(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 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(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 = 351 nM (pChEMBL 6.460000038146973)
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(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 = 665 nM (pChEMBL 6.179999828338623)
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(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 = 277 nM (pChEMBL 6.559999942779541)
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(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 = 370 nM (pChEMBL 6.429999828338623)
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(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 = 292 nM (pChEMBL 6.539999961853027)
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(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 = 756 nM (pChEMBL 6.119999885559082)
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(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 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(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 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(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 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(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 = 216 nM (pChEMBL 6.670000076293945)
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(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 = 912 nM (pChEMBL 6.039999961853027)
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(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 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(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 = 349 nM (pChEMBL 6.460000038146973)
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(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 283.37, ALogP 2.5, HBA 3, HBD 2, PSA 43.7, QED 0.89