lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells at + 80 mV assessed as leftward shift change in half activation potential measured after 24 hrs by whole cell patch clamp based electrophysiological method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2/Kv7.3 (unknown origin) expressed in human HEK293 cells
Measurement: EC50 = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2/member 3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88943
Assay: Agonist activity at rat KCNQ2/3 channel expressed in CHO cells by patch clamp method
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: GOTYRUGSSMKFNF-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Induction of cereblon-mediated ikaros degradation in human DF15 cells expressing ePL-tagged ikaros after 4 hrs by luminometric analysis
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Target: Retinoic acid receptor RXR-alpha/Vitamin D3 receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P11473
Assay: Transactivation of recombinant human VDR/RXRalpha expressed in HEK293 cells after 24 hrs by Dual-luciferase reporter gene assay
Measurement: EC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type BCR-ABL1 by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL1 H396P mutant by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL1 M351T mutant by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL1 Q252H mutant by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL1 T315I mutant by radiometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL1 Y253F mutant by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type NPM/ALK autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK L256T mutant autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type NPM/ALK kinase activity in BaF3 cells by radioenzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK L256T mutant kinase activity in BaF3 cells by radioenzymatic assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl fusion protein
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NN1C(=O)C=C(C)C1=O
InChIKey: QHTSOSOCHGXGRU-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.37, ALogP 1.1, HBA 9, HBD 1, PSA 119.31, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(-c2ccncc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: VNKYELUDURRANE-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.34, ALogP 1.36, HBA 8, HBD 1, PSA 114.38, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(CC2=CCCCC2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: UDZVQXOVPIBUJT-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.41, ALogP 2.34, HBA 7, HBD 1, PSA 101.49, QED 0.47
Compound (SMILES): CN[C@H](CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Activity at rat recombinant NR1/NR2A receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(C2CC2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: YHCPTBQDJKEVNL-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.32, ALogP 1.17, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(-c2csc(C)n2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: QLCDUNSKJHLCIY-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.39, ALogP 1.73, HBA 9, HBD 1, PSA 114.38, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(-c2cnc3ccccc3c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: WLBCDXPCLZMXIS-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.4, ALogP 2.51, HBA 8, HBD 1, PSA 114.38, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(-c2cc(Cl)nc(Cl)c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: HDWAHSLYVWHCPM-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.23, ALogP 2.66, HBA 8, HBD 1, PSA 114.38, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(-c2cc(Cl)cc(Cl)c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: DWVXJMXXTULGDP-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.24, ALogP 3.27, HBA 7, HBD 1, PSA 101.49, QED 0.58
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2-c2nc(C)co2)C1=O
InChIKey: DWADBTCPCYEZHD-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.39, ALogP 2.81, HBA 8, HBD 1, PSA 101.22, QED 0.71
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2C#N)C1=O
InChIKey: GUDMCYHVDHFCGL-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.33, ALogP 1.72, HBA 7, HBD 1, PSA 98.98, QED 0.87
Compound (SMILES): CCOC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: GDPWWZPDWRFGIN-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 397.35, ALogP 1.87, HBA 9, HBD 1, PSA 144.63, QED 0.33
Compound (SMILES): CCOC(=O)c1cnc(-c2cccc(Br)c2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: XOHKOCNFVBVEEY-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.25, ALogP 2.72, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2-c2nnn(C)n2)C1=O
InChIKey: WKVHCLGIAQDALT-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.38, ALogP 1.04, HBA 10, HBD 1, PSA 118.79, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(C)s2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: AHRPMNUHBXZQDF-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.41, ALogP 2.33, HBA 8, HBD 1, PSA 101.49, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(-c2ccsc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: NKVHDZTUPQKDRT-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.38, ALogP 2.02, HBA 8, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2-c2cc(C)no2)C1=O
InChIKey: HJAKTQAHKIJTKU-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.39, ALogP 2.81, HBA 8, HBD 1, PSA 101.22, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=CC1=O
InChIKey: CFZMCFDABIANIV-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.22, ALogP 0.92, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2C2=NCCO2)C1=O
InChIKey: PTHWPWGFLGQPPP-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.38, ALogP 1.62, HBA 8, HBD 1, PSA 96.78, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=C(c2ccccc2)C1=O
InChIKey: LCSVPHQXHLYQJW-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.32, ALogP 2.45, HBA 7, HBD 1, PSA 101.49, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C(C)=C(C)C1=O
InChIKey: TUKBVGOWAQPNFX-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.28, ALogP 1.7, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2-c2nnc(C)o2)C1=O
InChIKey: CWMSEWLBVPSYON-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.38, ALogP 2.21, HBA 9, HBD 1, PSA 114.11, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(Oc2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: IOCWNKBPUBVHKE-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.35, ALogP 2.09, HBA 8, HBD 1, PSA 110.72, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(Cc2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: RJWZZENNIPBPRY-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.38, ALogP 1.89, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(CC)nc1N(C)N1C(=O)C=C(C)C1=O
InChIKey: FMRGQUWHMLQNCQ-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 0.88, HBA 7, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(F)cc2)nc1N(C)N1C(=O)C=C(C)C1=O
InChIKey: GUOXXZUMWRAECQ-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.37, ALogP 2.13, HBA 7, HBD 0, PSA 92.7, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc(Sc2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: KBGATAWDHCZFQR-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 2.45, HBA 8, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(Cl)cc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: BQSQYQQCGHOGDS-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.8, ALogP 2.62, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1NN1C(=O)C=C(C)C1=O
InChIKey: NVROPPGYYYTZRD-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.35, ALogP 1.02, HBA 8, HBD 1, PSA 101.49, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: BMEOHHZTHGXSLS-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.35, ALogP 1.96, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: XYBIZGOXEPWEFZ-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.35, ALogP 2.98, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(-c2cccs2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: KBCXTBOXZPZBNM-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.38, ALogP 2.02, HBA 8, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(C)nc1NN1C(=O)C=C(C)C1=O
InChIKey: ORZRRHOPDJSXAA-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.28, ALogP 0.6, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(CC)nc1NN1C(=O)C=C(C)C1=O
InChIKey: CSRCUYXATBIFPU-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 0.86, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(-c2cccs2)nc1N(C)N1C(=O)C=C(C)C1=O
InChIKey: YZVLYVMNCAIILW-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.41, ALogP 2.05, HBA 8, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1N(C(C)=O)N1C(=O)C=C(C)C1=O
InChIKey: OJFPRMRFUYBTBW-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.39, ALogP 1.9, HBA 7, HBD 0, PSA 109.77, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc(S(=O)(=O)c2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: JTVFTRLIHCNRNM-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.42, ALogP 1.13, HBA 9, HBD 1, PSA 135.63, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1N(C)N1C(=O)C=C(C)C1=O
InChIKey: UAPVOVDIEFMQMQ-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.38, ALogP 1.99, HBA 7, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(C(C)(C)C)nc1NN1C(=O)C=C(C)C1=O
InChIKey: MMSKFTCJMPJSON-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.36, ALogP 1.59, HBA 7, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): C/N=C(\S)C1(C(=O)c2ccc(-n3ccnc3)cc2)CCC1
InChIKey: TUMUOLDYJYUKOV-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Inhibition of SUR2B/Kir6.2
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 299.4, ALogP 3.18, HBA 4, HBD 1, PSA 47.25, QED 0.41
Compound (SMILES): CN[C@H](CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): CN[C@H](CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N(C)C)cc2)n1
InChIKey: WGPQOBMGPFXDSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovirus infected insect Sf9 cells using Histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.43, ALogP 3.3, HBA 7, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): CN[C@H](CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat NR1/NR2D receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
InChIKey: FGGSNQOBRJVAKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovirus infected insect Sf9 cells using Histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.44, ALogP 4.03, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat brain cortical membrane after 3 hrs
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat brain cortical membrane after 3 hrs by liquid scintillation spectrometric analysis
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1nccc2ccccc12
InChIKey: RMURRZCEBZWIKQ-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.59, ALogP 5.11, HBA 4, HBD 3, PSA 108.39, QED 0.31
Compound (SMILES): Cc1nc2c(CCc3ccccc3)cccn2c1N
InChIKey: VSQNZUKVKUDSBN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 251.33, ALogP 3.01, HBA 3, HBD 1, PSA 43.32, QED 0.78
Compound (SMILES): Cc1nc2c(/C=C\c3ccccc3)cccn2c1C
InChIKey: LOYDZPBTPYPEFJ-KHPPLWFESA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.33, ALogP 4.12, HBA 2, HBD 0, PSA 17.3, QED 0.67
Compound (SMILES): Cc1nc2c(/C=C/c3ccccc3)cccn2c1C
InChIKey: LOYDZPBTPYPEFJ-ZHACJKMWSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 248.33, ALogP 4.12, HBA 2, HBD 0, PSA 17.3, QED 0.67
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChIKey: PYKJFEPAUKAXNN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): Cc1nc2c3c(ccn2c1CC#N)CCC(c1ccccc1)O3
InChIKey: YRPXTKFOVDZRBF-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 303.36, ALogP 3.78, HBA 4, HBD 0, PSA 50.32, QED 0.72
Compound (SMILES): Cc1ccn2c(CC#N)c(C)nc2c1OCc1ccccc1
InChIKey: PXCBXNJKWMCRNB-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P19156
Assay: Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate from ATP using hog stomach gastric membrane vesicles
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 291.35, ALogP 3.6, HBA 4, HBD 0, PSA 50.32, QED 0.74
Compound (SMILES): O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-SSDOTTSWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-XMTZKCFKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: GGFQQRXTLIJXNY-WAYWQWQTSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-SSDOTTSWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-SSDOTTSWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-BEFAXECRSA-N
Target: Neprilysin/Angiotensin-converting enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: P08473
Assay: Enzyme Inhibition Assay: The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assay Buffer (NEP: 50 mM HEPES, pH 7.5, 100 mM NaCl, 0.01% polyethylene glycol sorbitan monolaurate (Tween-20), 10 μM ZnSO4; ACE: 50 mM HEPES, pH 7.5, 100 mM NaCl, 0.01% Tween-20, 1 μM ZnSO4). The respective enzymes were used at concentrations that resulted in quantitative proteolysis of 1 μM of substrate after 20 minutes at 37° C.Test compounds were assayed over the range of concentrations from 10 μM to 20 pM. Test compounds were added to the enzymes and incubated for 30 minute at 37° C. prior to initiating the reaction by the addition of substrate. Reactions were terminated after 20 minutes of incubation at 37° C. by the addition of glacial acetic acid to a final concentration of 3.6% (v/v).
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1449.27
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: VBPYLWZBNRFLEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1449.27
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccccc23)n1
InChIKey: QNMZWFNNJMGJPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1449.27
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(O)c23)n1
InChIKey: SZOKTSDFOPVLFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells assessed as histone phosphorylation using [33P]gamma-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: PKQJCYXKRNGUKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(O)c23)n1
InChIKey: SZOKTSDFOPVLFD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as pRB fragment (773 to 928) phosphorylation using [33P]gamma-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(O)c23)n1
InChIKey: SZOKTSDFOPVLFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells assessed as histone phosphorylation using [33P]gamma-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)c1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O
InChIKey: AYVOHKUVBAZLSK-ACJLOTCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 389.52, ALogP 2.88, HBA 5, HBD 5, PSA 104.45, QED 0.4
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cccc2cc(NC[C@@H](N)CS)ccc12
InChIKey: PXCDDWIKPOASGU-KDOFPFPSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.59, ALogP 2.53, HBA 7, HBD 4, PSA 93.45, QED 0.35
Compound (SMILES): CSCC[C@H](/N=C(\S)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: FQWLXKORHCUAJF-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.74, ALogP 1.65, HBA 7, HBD 6, PSA 133.88, QED 0.13
Compound (SMILES): CSCC[C@H](NCc1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O
InChIKey: KNPCNXIVYPOVIW-KDOFPFPSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 393.58, ALogP 2.8, HBA 6, HBD 5, PSA 87.38, QED 0.38
Compound (SMILES): CSCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: XSKSGFPDLKJTHQ-VJANTYMQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 484.69, ALogP 0.91, HBA 7, HBD 6, PSA 133.55, QED 0.2
Compound (SMILES): CSCC[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C
InChIKey: FHFMIOIAZJSODA-VJANTYMQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 512.7, ALogP 0.78, HBA 7, HBD 5, PSA 141.83, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@@H]1CCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: IQXDOJZEQVPXPD-CONYNKPWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 530.58, ALogP 0.57, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: KACFVQSPKYMEDU-TVQZMTPRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 530.58, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: KACFVQSPKYMEDU-AMVWSGSLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.58, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: UDFNVENGUDURFM-AJOKBIAASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 516.56, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2cc(NC[C@@H](N)CS)ccc12)C(=O)O
InChIKey: YUXOGMIOPNYIQR-DYVFJYSZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.56, ALogP 2.44, HBA 6, HBD 5, PSA 104.45, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2c(NC(=O)[C@@H](N)CS)cccc12)C(=O)O
InChIKey: DOOYRJLMWIPDFF-HOCLYGCPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.54, ALogP 1.97, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2cc(NC(=O)[C@@H](N)CS)ccc12)C(=O)O
InChIKey: BHQZHBWMNRIQRW-HOTGVXAUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.54, ALogP 1.97, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cccc2c(NC[C@@H](N)CS)cccc12
InChIKey: AJAUUCDAJORTCF-ACJLOTCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.59, ALogP 2.53, HBA 7, HBD 4, PSA 93.45, QED 0.35
Compound (SMILES): CSCC[C@@H](C(=O)O)N(C)C(=O)c1cccc2c(NC[C@@H](N)CS)cccc12
InChIKey: HEACHGBRGJHWCO-ACJLOTCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.59, ALogP 2.79, HBA 6, HBD 4, PSA 95.66, QED 0.44
Compound (SMILES): CSCC[C@H](/N=C(\S)c1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O
InChIKey: BMXLKSIXSXKJGD-PXAZEXFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 423.63, ALogP 3.39, HBA 6, HBD 5, PSA 87.71, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O
InChIKey: POTOEJFYCBZWMK-PXAZEXFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 407.56, ALogP 2.44, HBA 6, HBD 5, PSA 104.45, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: NHDVOTPEQDOTMB-VJANTYMQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.63, ALogP 0.87, HBA 6, HBD 6, PSA 150.62, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: INGQZQMSAPYDLM-XEKKVZFQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 476.49, ALogP -0.69, HBA 6, HBD 8, PSA 223.8, QED 0.11