lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C\c1ccncc1)c1nc2ccccc2[nH]1
InChIKey: UAYSGZKWDMQVHC-FMIVXFBMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: UOIUXHFXWVZDEI-WTJGCYTNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 336.39, ALogP 4.44, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Fc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)n[nH]2)cc1
InChIKey: IVFPBVVRSLWLAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.5, ALogP 6.4, HBA 3, HBD 1, PSA 36.85, QED 0.34
Compound (SMILES): Fc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)no2)cc1
InChIKey: UHPJOZZZYBPFAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.48, ALogP 6.67, HBA 4, HBD 0, PSA 34.2, QED 0.31
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccncc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: SIAZZAOZIXBLFV-YRAUUYEASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 447.67, ALogP 5.42, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)Cc6cccs6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: WCWGMGFUWKBZKE-FAZCMBORSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 466.74, ALogP 6.01, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): COC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: NFCMVAIYQLNHGO-ARDBEANASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.61, ALogP 4.95, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: PQYWWLYGKICJKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.48, ALogP 4, HBA 5, HBD 2, PSA 74.57, QED 0.49
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: XOQHABOYMCULJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.92, ALogP 4.66, HBA 5, HBD 2, PSA 74.57, QED 0.44
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: AXNSXRSJHQNIGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.37, ALogP 5.31, HBA 5, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1
InChIKey: BVFLFSVYYYECQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 455.51, ALogP 3.77, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccccn1)c1nc2ccccc2s1
InChIKey: GJGQVPXHUUNRPB-PKNBQFBNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.32, ALogP 3.76, HBA 4, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@@H](N)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](N)C(C)C
InChIKey: RVFUPBDRJITFOE-ILTOYGKPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human PC3 cell extract using Suc-LLVYaminoluciferin as substrate after 2 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 566.65, ALogP 3.74, HBA 10, HBD 2, PSA 157.24, QED 0.15
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZODSPDOOCZZEIM-BBRMVZONSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.26, ALogP 4.48, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1-c1c2ccc(=O)c([As]3SCCS3)c-2oc2c([As]3SCCS3)c(O)ccc12
InChIKey: KCPRYVGBEBFLIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of allosterically sensitized mutant form of His6-tagged human HePTP catalytic domain overexpressed in Escherichia coli crude cell lysate using pNPP as substrate incubated for 90 mins by quenched phosphatase activity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 664.52
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIKey: ADIWESTUTGHTPP-RMVMEJTISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 549.54, ALogP 4.01, HBA 5, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c(=O)n1C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: VIJNCDUDLOASFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 480.53, ALogP 5.8, HBA 4, HBD 1, PSA 45.96, QED 0.39
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: NAILHUFRTWZJDC-MYMCCPEBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.65, ALogP 4.86, HBA 2, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CCS(=O)(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DKOXTCXEUFUUGQ-DPBQVHGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 434.69, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: FZLIDMOQKQJOOQ-QXOXAHKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 482.73, ALogP 5.57, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Br)cc1
InChIKey: AKDYSUBBXLTFJI-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 449.39, ALogP 6.68, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)cc1
InChIKey: BZRIFGXMSJPZSX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(C(=O)C(F)(F)F)s3)o2)cc1
InChIKey: HZCZPYKKBAOQBJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccs3)no2)s1)C(F)(F)F
InChIKey: HYKSAOKILFBKEU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.31, ALogP 4.27, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2nnc(-c3cccs3)o2)s1)C(F)(F)F
InChIKey: SDZYIFVVCCKFKG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 330.31, ALogP 4.27, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)c1
InChIKey: XGEHSSFSEZXGQR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)s1)C(F)(F)F
InChIKey: BNCPNGFUQKXKQH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 392.28, ALogP 5.23, HBA 5, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: ICQSHZWOSZQXQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: QASOYNCNSYBPTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.58, ALogP 4.77, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: RZKIWMZPDRGCSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 463.58, ALogP 4.77, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: OTOWLPBTZHONBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(C)c1
InChIKey: OYPUPHAIQNBOIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 296.2, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1cccc(Cl)c1
InChIKey: LUADZZDXMMUMIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(C)c1
InChIKey: KUWISOBIRVPNDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 279.74, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(Cl)c1
InChIKey: CPLHAFLWFOQFKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(F)c(C(F)(F)F)c1
InChIKey: GHUHMNXJEGXLAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 333.71, ALogP 5.01, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(F)c1
InChIKey: VHFYWGRJQKGNOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCCC(c1ccccc1)n1ccc2ccccc21
InChIKey: VDFAJYFMKVKZLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 264.37, ALogP 3.84, HBA 2, HBD 1, PSA 16.96, QED 0.74
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)c3ccccn3)[nH]c(=O)c2nn1C
InChIKey: FCMDGPPBCUEITO-QGZVFWFLSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28263
Assay: Inhibition of canine retina PDE6 by scintillation proximity assay
Measurement: IC50 = 4323 nM (pChEMBL 5.360000133514404)
Descriptors: MW 552.66, ALogP 2.14, HBA 10, HBD 1, PSA 139.2, QED 0.35
Compound (SMILES): Cc1ccccc1OC1c2ccccc2CC1(O)CN
InChIKey: LXXOMHAIVSCBSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.34, ALogP 2.36, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CN
InChIKey: LXXOMHAIVSCBSY-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 269.34, ALogP 2.36, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1F
InChIKey: VQXFWDGKPFYMCF-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 287.33, ALogP 2.45, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: OPZIFOOJYWJNSE-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.79, ALogP 2.97, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CNC
InChIKey: OOXPOUDWMPWCQG-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.4, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1OC
InChIKey: QKJSLGBMXQASRH-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.37, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: CYYDOKQRZQTSOL-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 314.36, ALogP 3.39, HBA 4, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): CS(=O)(=O)c1cc(O)c2ccccc2c1O
InChIKey: LDKPKJBNGZYJSR-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 238.26, ALogP 1.65, HBA 4, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): O=C(O)CCS(=O)(=O)c1cc(O)c2ccccc2c1O
InChIKey: AEEJSZCMSYRVSK-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 296.3, ALogP 1.5, HBA 5, HBD 3, PSA 111.9, QED 0.74
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Cl)c1
InChIKey: ZVNNKUFFTRPBIR-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.96, ALogP 6.96, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)s1)C(F)(F)F
InChIKey: BEILZWUUQVPWGE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.28, ALogP 5.23, HBA 5, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: AUKXWOYKKNDADD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
InChIKey: PCBPNOBJASOPBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.94, ALogP 4.62, HBA 5, HBD 2, PSA 72.48, QED 0.53
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
InChIKey: CAQLNQYCCKYWJX-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.72, ALogP 6.22, HBA 9, HBD 2, PSA 89.36, QED 0.22
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIKey: CLLDBMRRUZYRLR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.71, ALogP 6.36, HBA 9, HBD 2, PSA 89.36, QED 0.21
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIKey: DVUHFGSLDSLHHD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 602.54, ALogP 7.05, HBA 9, HBD 2, PSA 89.36, QED 0.18
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)nc21
InChIKey: YBYFISXTSWTCCW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 589.76, ALogP 7.14, HBA 9, HBD 2, PSA 89.36, QED 0.16
Compound (SMILES): COC(C)(C)CCn1nc(Nc2ccccc2)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: JMFNLTDBFUBZBV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.65, ALogP 4.88, HBA 9, HBD 2, PSA 83.37, QED 0.34
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cc(F)cc2C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: YUIZGPPZFYCRQD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.7, ALogP 5.64, HBA 9, HBD 2, PSA 83.37, QED 0.28
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CCCN2CCCC2)c2nc(Nc3ccccc3)ncc12
InChIKey: DDBFKBRSCZHTFT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.58, ALogP 5.42, HBA 7, HBD 2, PSA 70.9, QED 0.38
Compound (SMILES): OC[C@H](O)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: LAOMCQARFXSSHP-CQSZACIVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.34, ALogP 4.36, HBA 8, HBD 4, PSA 108.12, QED 0.31
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CC[C@@H](O)CO)c2nc(Nc3ccccc3)ncc12
InChIKey: QYPXYHBMOKMJRW-GOSISDBHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.5, ALogP 3.67, HBA 8, HBD 4, PSA 108.12, QED 0.35
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: BZEJZLOEKMOQPW-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.44, ALogP 3.04, HBA 4, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C
InChIKey: YLRRTJLWOJHWFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 443.5, ALogP 3.54, HBA 7, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C
InChIKey: BACSZMCLZIDTIO-IBGZPJMESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.55, ALogP 3.89, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)ncc2F)n1C(C)C
InChIKey: BACSZMCLZIDTIO-LJQANCHMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.55, ALogP 3.89, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIKey: PZWKXWPMVNKURA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.4, ALogP 3.59, HBA 7, HBD 1, PSA 96.29, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(O)c2ccccc2c1O
InChIKey: YEDZIHZPRGSAMI-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 300.33, ALogP 3.08, HBA 4, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: SMPMCULEFKQGJW-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 357.39, ALogP 3.04, HBA 5, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cc(O)c2ccccc2c1O
InChIKey: SXWUEZFUYNUEML-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 334.78, ALogP 3.74, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CCCc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: BCECDLBGKYFWCS-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 342.42, ALogP 4.04, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): O=Cc1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: GDJGTLPDNQADLM-LNHQPZRBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 64270 nM (pChEMBL 4.190000057220459)
Descriptors: MW 566.56, ALogP 4.91, HBA 9, HBD 0, PSA 114.43, QED 0.16
Compound (SMILES): O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OLZAGZCCJJBKNZ-UJPOAAIJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.26, ALogP -1.32, HBA 7, HBD 4, PSA 116.45, QED 0.51
Compound (SMILES): O=Cc1ccc(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: QGBRWWHJQCFYEI-KKOKHZNYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 254.24, ALogP -0.68, HBA 6, HBD 3, PSA 96.22, QED 0.62
Compound (SMILES): O=C1N(CCc2ccccc2)CO[C@]12CC[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: IMLJQNMWCNYNHH-CYKNRNIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 502.61, ALogP 2.75, HBA 6, HBD 2, PSA 82.47, QED 0.65
Compound (SMILES): O=C(NC[C@]12CC[C@@]3(O1)[C@@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1
InChIKey: XFDJCAOJNOATOO-DQFDVREHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: IC50 = 2.073 nM (pChEMBL 8.680000305175781)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIKey: HXBMTVMACYGAGE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 538.65, ALogP 5.69, HBA 8, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cc(C)cc2C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: SEWZRZAXSOQIDA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.73, ALogP 5.81, HBA 9, HBD 2, PSA 83.37, QED 0.27
Compound (SMILES): CN1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1
InChIKey: WIDBVENAQSOJEN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.43, ALogP 4.87, HBA 8, HBD 2, PSA 74.14, QED 0.38
Compound (SMILES): ON1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1
InChIKey: UBSGMEAIJQLDHM-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.41, ALogP 4.63, HBA 9, HBD 3, PSA 94.37, QED 0.34
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CCN2CCOCC2)c2nc(Nc3ccccc3)ncc12
InChIKey: LDAWSYOWVKTXAN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.56, ALogP 4.26, HBA 8, HBD 2, PSA 80.13, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CC[C@@H](O)CN(C)C)c2nc(Nc3ccccc3)ncc12
InChIKey: ZRXMKJFVIWFILQ-HXUWFJFHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.57, ALogP 4.24, HBA 8, HBD 3, PSA 91.13, QED 0.35
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C
InChIKey: ZJJZCHNTRMUXMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.55, ALogP 3.89, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): CCCN(C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIKey: XIRBBABZYUQIMH-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.61, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.53
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](NC5CC5)C4)cc3)n2)n1C(C)C
InChIKey: RWVYOYMRKMXRCK-NRFANRHFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.57, ALogP 3.94, HBA 7, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): CN[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIKey: QTAXCQYCXMOZAD-IBGZPJMESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.53, ALogP 3.41, HBA 7, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccc(F)cc5C4)oc3c2)n1
InChIKey: SKTFFJCCFCEJCG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.36, ALogP 3.72, HBA 6, HBD 1, PSA 87.06, QED 0.58
Compound (SMILES): COC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: GVGYVVSNMHEZSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.43, ALogP 3.11, HBA 7, HBD 2, PSA 116.01, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)c1cc(O)c2ccccc2c1O
InChIKey: NEXUTBMTXKQNMP-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 350.4, ALogP 4.24, HBA 4, HBD 2, PSA 74.6, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)c3cc4ccccc4cc3c2O)cc1
InChIKey: DKOISANXNBXJMG-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 364.42, ALogP 4.55, HBA 4, HBD 2, PSA 74.6, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
InChIKey: OQXREQZOGOFYJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.33, ALogP 1.89, HBA 5, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)C2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: UCFUGRHGHVYUOA-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.35, ALogP 2.73, HBA 4, HBD 0, PSA 68.28, QED 0.85
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccco1
InChIKey: FAGWLARBSJETTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of CI-IB-MECA-mediated inhibition of cAMP accumulation by competition protein binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.37, ALogP 4.42, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3c3cn(-c4ccccc4)nc23)o1
InChIKey: GJTDNSBMXJSRCK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 368.4, ALogP 4.73, HBA 5, HBD 1, PSA 72.95, QED 0.5
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-HTVVRFAVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(Cl)cc1
InChIKey: SFDHXVRQXPPNGO-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.96, ALogP 6.96, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(OC)c1
InChIKey: XXZRTORMTYSLJD-MQVPCNEGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.54, ALogP 6.32, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Br)c1
InChIKey: CFQUSDAKNAIGEY-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 464.41, ALogP 7.07, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3)no2)s1)C(F)(F)F
InChIKey: YOHGFGBUOGYNHX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.27, ALogP 4.35, HBA 5, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3F)no2)s1)C(F)(F)F
InChIKey: ZODJGPAXHPYDLJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 360.26, ALogP 4.49, HBA 5, HBD 0, PSA 55.99, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)s1)C(F)(F)F
InChIKey: RUWUMOMQAUPQAM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.17, ALogP 5.52, HBA 5, HBD 0, PSA 55.99, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)cc1
InChIKey: OYODCWRDYHHIFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 380.39, ALogP 5.51, HBA 5, HBD 0, PSA 55.99, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccn3)no2)s1)C(F)(F)F
InChIKey: UWMKQNCALZOYBT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccnc3)no2)s1)C(F)(F)F
InChIKey: OQXFPVADHVSUEH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): C=CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: DZHZNVPNJXPNRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: SXMPFVUTKBRPST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): COCCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: HZIOXHZMCMSLJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 507.63, ALogP 4.97, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): COCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: OMPVSODEIZVPQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.63, ALogP 4.97, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): CCn1c(=O)n([C@H](CCNC)c2ccccc2)c2ccccc21
InChIKey: ATQOTXBBRYXYCL-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 4311 nM (pChEMBL 5.369999885559082)
Descriptors: MW 309.41, ALogP 3.02, HBA 4, HBD 1, PSA 38.96, QED 0.76
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1CO
InChIKey: CJCQYKYOUMGRPX-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.37, ALogP 1.81, HBA 4, HBD 3, PSA 61.72, QED 0.79
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(C)c1C
InChIKey: BLWMSZSENYHERE-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.4, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(C)cc1C
InChIKey: BCZUZJIUZQQTDT-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.4, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIKey: LTGCAGJRXIORIR-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(F)cc1C
InChIKey: BLPFKCJJWVVUNI-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cc(F)ccc1C
InChIKey: KIAUBZBIKKPZNR-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2cccs2)C1
InChIKey: JRFIHXAPEJPSHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 379.51, ALogP 5, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: HBUBKKRHXORPQB-FJFJXFQQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Non-competitive type of inhibition of human 5'-nucleotidase using IMP as substrate assessed as inhibitor constant for enzyme substrate complex by Lineweaver-Burk plot analysis
Measurement: Ki = 900000 nM (pChEMBL 3.049999952316284)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccccc1
InChIKey: NXHZGQGDNJFJIQ-XANCMCCPSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.51, ALogP 6.31, HBA 2, HBD 2, PSA 44.37, QED 0.55
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cc(OC)cc(OC)c1
InChIKey: CYINGDDLPAGQQP-UFKXBGGNSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.56, ALogP 6.32, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: DKSFVLSIZNWGBG-OAEOJWKDSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.4, ALogP 7.61, HBA 2, HBD 2, PSA 44.37, QED 0.43