lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ncncc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: QXSSAXJZEFGCLX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.49, ALogP 1.35, HBA 11, HBD 2, PSA 154.19, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4noc(-c5cccc(OC)c5)n4)nn3C)nc2n(CCC)c1=O
InChIKey: OQXWNCXKKYHQJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 2.74, HBA 12, HBD 1, PSA 147.88, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: BFWGUIMAVHGBDL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.47, ALogP 2.82, HBA 9, HBD 2, PSA 136.62, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: GKBPCBTUPPBPDV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.92, ALogP 3.47, HBA 9, HBD 2, PSA 136.62, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: PZXWNFHYCQSQAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528.37, ALogP 3.58, HBA 9, HBD 2, PSA 136.62, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: MNIHHYOLPVXGES-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 517.47, ALogP 3.84, HBA 9, HBD 2, PSA 136.62, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: USFUXWNLUXTWDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.5, ALogP 2.83, HBA 10, HBD 2, PSA 145.85, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: KZZQMKPCBPMZPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.91, ALogP 3.61, HBA 9, HBD 2, PSA 136.62, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: QCNVCRXSWYLHNE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 551.91, ALogP 4.49, HBA 9, HBD 2, PSA 136.62, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: CGEMHBASDGRUSC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.47, ALogP 4.85, HBA 9, HBD 2, PSA 136.62, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)nc2n(CCC)c1=O
InChIKey: QBKBEKACNQYKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.36, ALogP 0.4, HBA 7, HBD 2, PSA 110.47, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)cc2n(CCC)c1=O
InChIKey: XTPGQKWWIMCPGM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 1.01, HBA 6, HBD 2, PSA 97.58, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)cc2n(CCC)c1=O
InChIKey: DSNWPXFUFSXEPQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.53, ALogP 3.17, HBA 8, HBD 2, PSA 115.52, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)cc2n(CCC)c1=O
InChIKey: NZLUWVFBFQTKLH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.52, ALogP 2.87, HBA 8, HBD 2, PSA 115.94, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)cc2n(CCC)c1=O
InChIKey: LIDSLGCUDZIDST-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.54, ALogP 2.46, HBA 10, HBD 2, PSA 134.4, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: LGTURXDQKJRHSF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 385.38, ALogP 3.86, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIKey: MEPDJWRMAAUPBM-VGUPLNMOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human H460 cells assessed as inhibition of ERK phosphorylation by Western blot analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 647.44, ALogP 3.57, HBA 6, HBD 4, PSA 128.2, QED 0.2
Compound (SMILES): CN[C@H]1CC[C@@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
InChIKey: HGVUTNMCDMGTOE-WOVMCDHWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of rat recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(Oc1ccccc1Cl)C1=NCCN1
InChIKey: ARHDCTCZSSOSFG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 224.69, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): CC(Oc1ccccc1Br)C1=NCCN1
InChIKey: NFGYJBCMYUYKCI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 269.14, ALogP 2.22, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1C(F)(F)F)C1=NCCN1
InChIKey: BFKLSSIIDDEGQB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 258.24, ALogP 2.47, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): C=C(C)c1ccccc1OC(C)C1=NCCN1
InChIKey: HVCWUSZDSFHZDW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.31, ALogP 2.49, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CCOc1ccccc1OC(C)C1=NCCN1
InChIKey: DYQQPAOLMYPZKE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 234.3, ALogP 1.85, HBA 4, HBD 1, PSA 42.85, QED 0.85
Compound (SMILES): CC(Oc1ccccc1OC1CC1)C1=NCCN1
InChIKey: OHLOMHGVALXPJP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 246.31, ALogP 2, HBA 4, HBD 1, PSA 42.85, QED 0.86
Compound (SMILES): COc1ccccc1OC(C)C1=NCCN1
InChIKey: SQPFWLZXWYXMCI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): CC(Oc1ccccc1S(C)(=O)=O)C1=NCCN1
InChIKey: BUVSDNNKXQXCRO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 268.34, ALogP 0.86, HBA 5, HBD 1, PSA 67.76, QED 0.88
Compound (SMILES): CC(Oc1ccccc1C=O)C1=NCCN1
InChIKey: UQOROHPPKUMVNP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 218.26, ALogP 1.27, HBA 4, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): CC(=O)c1ccccc1OC(C)C1=NCCN1
InChIKey: LHYRGWVECGKEOM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 232.28, ALogP 1.66, HBA 4, HBD 1, PSA 50.69, QED 0.8
Compound (SMILES): CC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)C1=NCCN1
InChIKey: YCFVUTASHGKCKL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.44, ALogP 4.79, HBA 3, HBD 1, PSA 33.62, QED 0.72
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
InChIKey: CDCZTLPFRMEYFM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 338.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli using L-dihydroorotate as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: OFUZRRSLIRZBNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
InChIKey: NGKMIRWLVJBBBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: VFRYWNKBMCTSEA-NTMALXAHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5355 nM (pChEMBL 5.269999980926514)
Descriptors: MW 240.26, ALogP 2.52, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: BDXDLMWAHSTBQF-YFHOEESVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 258.25, ALogP 2.66, HBA 2, HBD 2, PSA 54.12, QED 0.81
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]ccc1OC)C(=O)N2
InChIKey: QFEIFSYLSPNHRJ-FLIBITNWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 270.29, ALogP 2.52, HBA 3, HBD 2, PSA 63.35, QED 0.84
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(-n3ccnc3)c21
InChIKey: UIQQXOMFRCHRNJ-NTMALXAHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 351.32, ALogP 2.61, HBA 6, HBD 2, PSA 115.08, QED 0.43
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCNC(C(N)=O)C3)c21
InChIKey: ZGOZBMGIEPPPJC-NTMALXAHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.41, ALogP 0.69, HBA 7, HBD 4, PSA 155.62, QED 0.32
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(C(N)=O)C3)c21
InChIKey: ATUZXWVYAJNCKD-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.42, ALogP 2.13, HBA 6, HBD 3, PSA 143.59, QED 0.39
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@H](C(N)=O)C3)c21
InChIKey: UICIZMQSRIHCGB-DFYQSJSGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.39, ALogP 1.74, HBA 6, HBD 3, PSA 143.59, QED 0.4
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@@H](O)C3)c21
InChIKey: AIDMUEJGKCTNDD-UBYNWHESSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.37, ALogP 2, HBA 6, HBD 3, PSA 120.73, QED 0.43
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@H](O)C3)c21
InChIKey: AIDMUEJGKCTNDD-DFYQSJSGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.37, ALogP 2, HBA 6, HBD 3, PSA 120.73, QED 0.43
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(O)C3)c21
InChIKey: PRKMTWASDNWNSF-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.39, ALogP 2.39, HBA 6, HBD 3, PSA 120.73, QED 0.42
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC(O)CC3)c21
InChIKey: AHTHXWPVSFJILB-BENRWUELSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.39, ALogP 2.39, HBA 6, HBD 3, PSA 120.73, QED 0.42
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(CO)C3)c21
InChIKey: MQLFYKBUKMKFOK-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.42, ALogP 2.63, HBA 6, HBD 3, PSA 120.73, QED 0.4
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N[C@H]3CC[C@H](O)CC3)c21
InChIKey: BDFKEETVLGSZIY-MVEWZEDYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.42, ALogP 3.14, HBA 6, HBD 4, PSA 129.52, QED 0.35
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N[C@H]3CC[C@H](O)C3)c21
InChIKey: YJEXEMCFLUQBQA-IPPYBGAYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.39, ALogP 2.75, HBA 6, HBD 4, PSA 129.52, QED 0.36
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N[C@H]3CC[C@H](N)C3)c21
InChIKey: KPJBSRJVJCKOEP-IPPYBGAYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.41, ALogP 2.72, HBA 6, HBD 4, PSA 135.31, QED 0.36
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(NC3CCNCC3)c21
InChIKey: ZZKDANPISWUVAA-BENRWUELSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.41, ALogP 2.59, HBA 6, HBD 4, PSA 121.32, QED 0.36
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC(N)CC3)c21
InChIKey: GVZIXNLACUFDEL-BENRWUELSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.41, ALogP 2.35, HBA 6, HBD 3, PSA 126.52, QED 0.42
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@@H](N)C3)c21
InChIKey: UVTOVXHMQMTPSH-UBYNWHESSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.38, ALogP 1.96, HBA 6, HBD 3, PSA 126.52, QED 0.43
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@@H](NC=O)C3)c21
InChIKey: GVGFIAFOGXDRDO-HQQGHWSLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.39, ALogP 1.75, HBA 6, HBD 3, PSA 129.6, QED 0.29
Compound (SMILES): COc1cccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2N)c1
InChIKey: ULASOGJPQQFWKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4-cyclin D1 using his-tagged Rb as substrate after 30 mins by scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.6, ALogP 4.24, HBA 8, HBD 2, PSA 83.72, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2)CC1
InChIKey: YGEYFDLYGXSZCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4-cyclin D1 using his-tagged Rb as substrate after 30 mins by scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.55, ALogP 3.22, HBA 9, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)[PH](=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: VZYNONIAPDJFNO-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.54, ALogP 1.96, HBA 6, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)[PH](=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: VZYNONIAPDJFNO-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 495.54, ALogP 1.96, HBA 6, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)P(=O)(O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: LZFBCZVLQBRVKH-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 511.54, ALogP 1.67, HBA 6, HBD 5, PSA 154.06, QED 0.29
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)P(=O)(O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: LZFBCZVLQBRVKH-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 511.54, ALogP 1.67, HBA 6, HBD 5, PSA 154.06, QED 0.29
Compound (SMILES): COP(=O)(O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
InChIKey: BLIAKAQPONHNOO-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 525.56, ALogP 2.32, HBA 7, HBD 4, PSA 143.06, QED 0.31
Compound (SMILES): COP(=O)(O)[C@@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
InChIKey: BLIAKAQPONHNOO-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 525.56, ALogP 2.32, HBA 7, HBD 4, PSA 143.06, QED 0.31
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)P(O)(O)=S)c1ccc(OCCC2CCNCC2)cc1
InChIKey: WZZZZJZNGMIDPA-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.61, ALogP 1.78, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)P(O)(O)=S)c1ccc(OCCC2CCNCC2)cc1
InChIKey: WZZZZJZNGMIDPA-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 527.61, ALogP 1.78, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: SLCCUCULKBLWSV-YFHOEESVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 285.26, ALogP 2.42, HBA 4, HBD 2, PSA 97.26, QED 0.51
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant His-tagged intracellular domain of PDGFR using biotin-EEEEYFELV as substrate by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]3CC[C@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-PMACEKPBSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant His-tagged intracellular domain of PDGFR using biotin-EEEEYFELV as substrate by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)[PH](=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: VZYNONIAPDJFNO-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 495.54, ALogP 1.96, HBA 6, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)P(=O)(O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: LZFBCZVLQBRVKH-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 511.54, ALogP 1.67, HBA 6, HBD 5, PSA 154.06, QED 0.29
Compound (SMILES): COP(=O)(O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
InChIKey: BLIAKAQPONHNOO-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry
Measurement: EC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 525.56, ALogP 2.32, HBA 7, HBD 4, PSA 143.06, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)cc3)cc21
InChIKey: BKOMQTOAFLZQBE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)cc3)ccc21
InChIKey: HLYDCJKHIOYAQB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)cc21
InChIKey: KWNXTVNWYDGVFG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: YAPDHLTUASRZFG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)ccc21
InChIKey: RYCYVWBHORYZIQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cccc(F)c3)cc21
InChIKey: OZOYOUYRWGCHFM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cccc(F)c3)ccc21
InChIKey: YXSIPEAYDUZZTL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cccc(F)c3)C(=O)C(=O)O)cc21
InChIKey: HAMWFRTUTGKTBD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: SAVUGAHTVNEDQX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cccc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: DQCJRHMCCRKYTG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)c(F)c3)cc21
InChIKey: USWVKEQZSLKHTA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)c(F)c3)ccc21
InChIKey: SZWPVMQKXNYKOT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)cc21
InChIKey: PJEAVYVLAUECEQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: QLNHOCKNFPMCPS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)ccc21
InChIKey: CEXWPOUPGDRFOT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)cc3)cc21
InChIKey: BKOMQTOAFLZQBE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)cc3)ccc21
InChIKey: HLYDCJKHIOYAQB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)cc21
InChIKey: KWNXTVNWYDGVFG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: YAPDHLTUASRZFG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)ccc21
InChIKey: RYCYVWBHORYZIQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cccc(F)c3)cc21
InChIKey: OZOYOUYRWGCHFM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cccc(F)c3)ccc21
InChIKey: YXSIPEAYDUZZTL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 3.87, HBA 6, HBD 3, PSA 112.11, QED 0.31
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cccc(F)c3)C(=O)C(=O)O)cc21
InChIKey: HAMWFRTUTGKTBD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: SAVUGAHTVNEDQX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cccc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: DQCJRHMCCRKYTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.53, ALogP 3.39, HBA 6, HBD 3, PSA 129.18, QED 0.25
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3ccc(F)c(F)c3)cc21
InChIKey: USWVKEQZSLKHTA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)c(F)c3)ccc21
InChIKey: SZWPVMQKXNYKOT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)cc21
InChIKey: PJEAVYVLAUECEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: QLNHOCKNFPMCPS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)c(F)c3)C(=O)C(=O)O)ccc21
InChIKey: CEXWPOUPGDRFOT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): O=C1C(=Cc2ccccn2)CCc2ccccc21
InChIKey: ZXFHIHFMBOWHPB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(N(C)C)c4)cc3)C(C(C)C)C2=O)nn1
InChIKey: ZMRZALMJNMZYRT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.74, ALogP 2.83, HBA 9, HBD 0, PSA 110.1, QED 0.24
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)OC)c(=O)c21
InChIKey: ULQSLGYEXFIQAY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.33, ALogP 1.93, HBA 6, HBD 0, PSA 66.12, QED 0.69