lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)CCC(O)(CCc1ccccc1)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: NCCFVPRKIDQFJO-LYQFVSHOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 769.97, ALogP 5.11, HBA 7, HBD 5, PSA 174.01, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)CCC(O)(Cc1ccccc1)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: WZMBMXOWHKTSMJ-VLGOHAJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 803.91, ALogP 4.88, HBA 8, HBD 6, PSA 211.31, QED 0.09
Compound (SMILES): CC1CC(C)CN(c2cc(N[C@@H](C)[C@@H](Cc3ccc(Cl)cc3)c3cccc(Br)c3)ncn2)C1
InChIKey: IRWJQOIHJIVTPT-YEWNNSEMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 527.94, ALogP 7.2, HBA 4, HBD 1, PSA 41.05, QED 0.35
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)sc2c1
InChIKey: WPHVYHBQJIXGIJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): Fc1ncccc1C1CCc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: HDCSGWZHHBWATF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.29, ALogP 1.4, HBA 5, HBD 2, PSA 96.03, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1[N+](=O)[O-]
InChIKey: YDNSNBQUGLSJRG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.12, ALogP 4.15, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C(c2ccccc2)C1
InChIKey: HLFQPMNDRXUKAD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 525.62, ALogP 5.16, HBA 4, HBD 1, PSA 43.75, QED 0.5
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: FBLXDQZBLSCZPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.54, ALogP 4.84, HBA 4, HBD 3, PSA 77.98, QED 0.36
Compound (SMILES): Cc1cccc(OCCCOc2ccc(SCC(=O)O)cc2)c1C
InChIKey: JEALQGSCFFCFEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.45, ALogP 4.33, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2[nH]c(-c3cccc(C(=O)O)c3)cc2c1
InChIKey: KZKVTMNXRGQDDO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 521.4, ALogP 8.2, HBA 4, HBD 2, PSA 88.35, QED 0.23
Compound (SMILES): CCCCCCOc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: AFTIRHJLPJTCNM-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 516.91, ALogP 7.68, HBA 4, HBD 1, PSA 47.04, QED 0.25
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: ZXPNLQXUDUOQOU-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 581.67, ALogP 2.39, HBA 8, HBD 3, PSA 150.4, QED 0.36
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: MMJRIJVMZMXHPL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 540.63, ALogP 5.24, HBA 4, HBD 2, PSA 60.74, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCCC1CCO
InChIKey: FIUQBVQVQVVBHN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 478.56, ALogP 4.41, HBA 4, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCCCC3)n2)cc1
InChIKey: GKASZAVIUZRNED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 428.48, ALogP 4.92, HBA 5, HBD 0, PSA 69.15, QED 0.63
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1cccc(-c2ccccc2)c1
InChIKey: QNEFYATVSODJTL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 474.56, ALogP 6.77, HBA 4, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(-c2ccccc2)cc1
InChIKey: CVXDBXOPGFCWRM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.56, ALogP 6.77, HBA 4, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): COc1ccc(C2=NOC(c3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: MHCZVPRNEFEVAW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.23, ALogP 3.1, HBA 6, HBD 0, PSA 69.74, QED 0.81
Compound (SMILES): COc1ccc(C2=NOC(c3noc(CCC(=O)NC4CCCCC4)n3)C2)cc1F
InChIKey: ZZAGRYXNNMXCKX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 416.45, ALogP 3.46, HBA 7, HBD 1, PSA 98.84, QED 0.74
Compound (SMILES): CCCNc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChIKey: QIBTUTJUGMWHDQ-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 525.61, ALogP 2.83, HBA 7, HBD 3, PSA 141.17, QED 0.41
Compound (SMILES): CC(C)N1C[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: IWKDSKQEBMNILM-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 402.33, ALogP 4.88, HBA 3, HBD 0, PSA 47.34, QED 0.72
Compound (SMILES): O=C(NC[C@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GKKXKERIMABTMR-AUSIDOKSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.56, ALogP 4.31, HBA 4, HBD 3, PSA 69.53, QED 0.58
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NC)c2O)c(=O)c1=O)c1ccccc1
InChIKey: DWDQZBCRZBLUKE-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.42, ALogP 2.65, HBA 6, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cc1
InChIKey: YHPPDLAYXNIARC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 470.53, ALogP 5.28, HBA 6, HBD 1, PSA 97.41, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1[nH]cnc2ncnc1-2
InChIKey: GTBSGAPIEKIYFO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.38, ALogP 4.63, HBA 5, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CCc1nc2cc(-c3cccc(C(=O)O)c3)ccc2o1
InChIKey: BGPRZEDIQYHRBT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 521.4, ALogP 8.06, HBA 5, HBD 1, PSA 89.36, QED 0.23
Compound (SMILES): Oc1ccc(C2=NOC(c3noc(-c4cccc(O)c4O)n3)C2)cc1F
InChIKey: HGAIFEYVWWLSNQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 357.3, ALogP 2.86, HBA 8, HBD 3, PSA 121.2, QED 0.62
Compound (SMILES): COc1ccc(Cn2c(=O)c(NCCN3CCOCC3)nc3ccc(-c4ccc(F)cc4)nc32)cc1
InChIKey: FNHUFWBCAUYKDS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.55, ALogP 3.4, HBA 8, HBD 1, PSA 81.51, QED 0.41
Compound (SMILES): O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12
InChIKey: JCFJQIHDZHHMQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.31, ALogP 1.9, HBA 3, HBD 1, PSA 57.58, QED 0.78
Compound (SMILES): CC(C)OC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: RWNRDBRSMZYOAI-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 542.59, ALogP 1.77, HBA 8, HBD 3, PSA 158.6, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Oc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: HCRPRSDKVMDMBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 5.15, HBA 5, HBD 0, PSA 69.15, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cccn1)c1ccccc1
InChIKey: TZAVEMGJPFYKKA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.6, ALogP 5.4, HBA 5, HBD 2, PSA 67.12, QED 0.32
Compound (SMILES): Cc1cc(C)n(CC(NC(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2)n1
InChIKey: LCXRMOKMNODMLL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.66, ALogP 6.01, HBA 5, HBD 2, PSA 67.12, QED 0.28
Compound (SMILES): CN(c1ccccc1)c1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: JVTATFGCZBSYAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.51, ALogP 5.12, HBA 5, HBD 0, PSA 63.16, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(C(O)c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: GEQJBYFLKSKJBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.49, ALogP 4.43, HBA 5, HBD 1, PSA 80.15, QED 0.5
Compound (SMILES): O=C(c1ccc2c(c1)[nH]c(=O)c1cccn12)N1CCCC1
InChIKey: QPNABAMQTYQTKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 281.31, ALogP 2.02, HBA 3, HBD 1, PSA 57.58, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2cnc3ccccn23)cc1OCc1ccccc1C(F)(F)F
InChIKey: PXZAVZVJLWBDCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.41, ALogP 4.76, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: WCUGRBUGWLSTAF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused Cdc25B
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.5, ALogP 4.31, HBA 6, HBD 1, PSA 100.67, QED 0.44
Compound (SMILES): N#Cc1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: HGBUFXNTABFIPJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused Cdc25B
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 343.35, ALogP 2.82, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N[C@H](CO)c1ccccc1
InChIKey: SABBBCPABFDZNM-XMMPIXPASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.54, ALogP 4.49, HBA 4, HBD 3, PSA 69.53, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C(=O)NC(=N)NCc2cccc3ccccc23)CC1
InChIKey: JRLJFLWPLMJTPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.51, ALogP 3.4, HBA 4, HBD 3, PSA 80.69, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: GICQKQBMZRXJLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 4555 nM (pChEMBL 5.340000152587891)
Descriptors: MW 400.55, ALogP 2.68, HBA 3, HBD 3, PSA 85.29, QED 0.4
Compound (SMILES): NC(=O)c1sc(-c2cnc3ccccn23)cc1OCc1ccccc1Cl
InChIKey: CXKUHYCMRFFSSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 383.86, ALogP 4.39, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): CN1CC[C@H](N(Cc2c(Cl)cccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MHWIIBMSJMQNBN-HNNXBMFYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.73, ALogP 5.23, HBA 3, HBD 0, PSA 30.27, QED 0.71
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIKey: ZBTYEEFUASVDCN-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.87, ALogP 4.23, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1
InChIKey: PZXINSAKKCOUDA-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 552.63, ALogP 3.36, HBA 7, HBD 2, PSA 138.37, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1
InChIKey: LFDJDFNZYCIRBN-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 568.67, ALogP 3.97, HBA 7, HBD 2, PSA 138.37, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: MRINKEFPUDHNGE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused Cdc25B
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 417.25, ALogP 4.93, HBA 5, HBD 2, PSA 97.12, QED 0.63
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: RZOIHDCWNBLLNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.6, ALogP 3.46, HBA 3, HBD 3, PSA 85.29, QED 0.34
Compound (SMILES): CC(Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1cc(CO)ccc1Cl
InChIKey: MKCSHXFWWQHKCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 427.91, ALogP 4.45, HBA 6, HBD 2, PSA 89.85, QED 0.48
Compound (SMILES): N#CCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: AQDBHWCJEXNMMR-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.3, ALogP 4.47, HBA 4, HBD 0, PSA 54.06, QED 0.71
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: UQJLFFNBKVCPJI-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 623.75, ALogP 3.53, HBA 8, HBD 3, PSA 152.61, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GXVBAKBDKMEJNJ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 637.78, ALogP 4.05, HBA 8, HBD 2, PSA 141.61, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: TWOQQDMFPFLNQZ-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 580.69, ALogP 2.19, HBA 8, HBD 3, PSA 158.4, QED 0.38
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: MMDPIHFFPUFCOS-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 622.77, ALogP 3.36, HBA 8, HBD 3, PSA 158.4, QED 0.28
Compound (SMILES): CC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(C)(=O)=O)C2
InChIKey: DKTDSCXHQWKPAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.48, ALogP 2.2, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccc(CO)cn23)sc1C(N)=O)c1ccccc1Cl
InChIKey: BMJXYGYKLFZMCK-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 427.91, ALogP 4.45, HBA 6, HBD 2, PSA 89.85, QED 0.48
Compound (SMILES): O=C(CC(S)C(F)(F)C(F)(F)F)NC(Cc1ccccc1)C(=O)O
InChIKey: DYMMAGGCPNJADM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorimetry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 371.33, ALogP 2.68, HBA 3, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): COc1ncc(-c2ccc3nc(NCC4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1
InChIKey: ZAQHYCXHOUDTOR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 464.57, ALogP 3.68, HBA 9, HBD 1, PSA 104.05, QED 0.56
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4cccc4)CC3)nc3ccccc32)cc1
InChIKey: NAGKIWFBALBSMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells at 37 degC by liquid scintillation assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.46, ALogP 4.87, HBA 4, HBD 0, PSA 25.99, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)C[C@H](C)O1
InChIKey: GLYJPZCURRXREL-GASCZTMLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 422.93, ALogP 3.07, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: WFJFNLUJCRIUNK-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 487.87, ALogP 6.93, HBA 4, HBD 2, PSA 49.84, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: HMXUWQWZWZLSAO-KAMZKSLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1
InChIKey: ZVWRRGUGPIIDEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.55, ALogP 3.23, HBA 6, HBD 0, PSA 81.23, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(N)n2)cc1
InChIKey: YSWMQMATRUHISF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.29, ALogP 2.15, HBA 5, HBD 1, PSA 85.94, QED 0.92
Compound (SMILES): CCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: BPPJICARWSVVER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.37, ALogP 3.39, HBA 5, HBD 1, PSA 71.95, QED 0.89
Compound (SMILES): CCCOCCn1c(=O)c(NCC2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21
InChIKey: LQDCPNWPKNXPGZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 453.54, ALogP 3.13, HBA 9, HBD 1, PSA 100.39, QED 0.47
Compound (SMILES): CCC(CC)Nc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: JNZNXCUGDKUNOF-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 501.9, ALogP 7.32, HBA 4, HBD 2, PSA 49.84, QED 0.31
Compound (SMILES): CC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(=O)(=O)c1cccnc1)C2
InChIKey: UJBWJNIDWMLPBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 388.54, ALogP 3.02, HBA 5, HBD 0, PSA 68.09, QED 0.79
Compound (SMILES): CN(C1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: WVCNWPFTYDURBB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: Ki = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 420.58, ALogP 5.46, HBA 4, HBD 0, PSA 24.3, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: QDKLFGYXUROLBM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.94, ALogP 3.88, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C
InChIKey: DTEKTGDVSARYDS-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
InChIKey: ZNSULAZTNWFKEW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of N terminal His-tagged human recombinant PDK1 using H2NARRRGVTTKTFCGT peptide as substrate assessed as substrate phosphorylation after 4 hrs by phosphorimager analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.46, ALogP 3.04, HBA 7, HBD 5, PSA 154.37, QED 0.23
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
InChIKey: VAVXGGRQQJZYBL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDK1 (unknown origin) using PDK1tide substrate incubated for 7 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 591.48, ALogP 4.75, HBA 7, HBD 4, PSA 111.28, QED 0.21
Compound (SMILES): COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: GDQXJQSQYMMKRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK in the presence of 20uM ATP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 331.42, ALogP 3.91, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: AFZKXALTXCNQAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src 
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 441.32, ALogP 5.44, HBA 6, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CCN(CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1)C(C)=O
InChIKey: ZPDSBOKGPBKXNQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src 
Measurement: IC50 = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 526.42, ALogP 5.29, HBA 7, HBD 1, PSA 89.35, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F
InChIKey: SLCFEJAMCRLYRG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src 
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 429.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21
InChIKey: ZSHRAUSJZQDIJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src 
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 415.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIKey: QVEMRPAUHFWHRV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against maize casein kinase 2 
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.24, ALogP 1.04, HBA 6, HBD 4, PSA 126.64, QED 0.36
Compound (SMILES): O=C1c2c(O)cccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIKey: RIYCICFDXLNQPV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against maize casein kinase 2 
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 285.21, ALogP 1.78, HBA 6, HBD 2, PSA 117.74, QED 0.52
Compound (SMILES): NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: OGZKVNUWPYUXNL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of Zea mays CK2alpha
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 340.82, ALogP 3.31, HBA 6, HBD 3, PSA 88.75, QED 0.64
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIKey: LZJBQFGZJIYHES-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of Zea mays CK2alpha
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 437.4, ALogP 4.31, HBA 7, HBD 3, PSA 92.19, QED 0.32
Compound (SMILES): Clc1cccc(Nc2nccc(-c3ccnc(NCCc4c[nH]cn4)c3)n2)c1
InChIKey: IPWNDJWJXCLYIL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of Zea mays CK2alpha
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 391.87, ALogP 4.31, HBA 6, HBD 3, PSA 91.41, QED 0.43
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)[C@@H](O)CC(=O)O)C(=O)OC2
InChIKey: OGJCZLOIKMTMKF-GXWOQWCDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 using inosine 5'-monophosphate as substrate by spectrophotometry
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 336.34, ALogP 1.7, HBA 6, HBD 3, PSA 113.29, QED 0.54
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2F)c1
InChIKey: RYKKJSMHKHZWIC-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 300.29, ALogP 3.13, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccc(F)cc2)c1
InChIKey: NPIMUIXLYRUFLQ-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 300.29, ALogP 3.13, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2Cl)c1
InChIKey: DVXXLUOBWWFWEK-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.74, ALogP 3.64, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1CCCc1ccccc1
InChIKey: KEMCHZMOFUQHQF-VBKFSLOCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.33, ALogP 2.83, HBA 4, HBD 2, PSA 79.53, QED 0.47
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: QGRJGDWAXYFPQZ-MOSHPQCFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 347.37, ALogP 3.91, HBA 4, HBD 2, PSA 79.53, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2cccc(Cl)c2)c1
InChIKey: MIMMVBOHQSWYPS-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 316.74, ALogP 3.64, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: MESIOWBNAVZULV-WCIBSUBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 302.25, ALogP 3.02, HBA 5, HBD 2, PSA 172.12, QED 0.2
Compound (SMILES): O=C(/C=C(\O)C(=O)O)C(=O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: IAUQCZAHINCYJO-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.29, ALogP 2.2, HBA 5, HBD 2, PSA 108.74, QED 0.36
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Br)c1
InChIKey: YVJODVAZHSUSTI-UITAMQMPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.07, ALogP 2.16, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1Cc1ccccc1
InChIKey: SLDVWOKPARPUOO-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 282.3, ALogP 2.99, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1C=CSC1Cc1ccccc1
InChIKey: MJWVBEHCIZVLIZ-LCYFTJDESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 290.34, ALogP 2.57, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccc(Cl)cc2)c1
InChIKey: DDTOJNFUNXCSJA-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 316.74, ALogP 3.64, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2cccc(F)c2)c1
InChIKey: FTVCCUKUPQHRLI-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.29, ALogP 3.13, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): COc1cccc(Cc2cccc(C(=O)/C=C(\O)C(=O)O)c2)c1
InChIKey: KOECUTWWHKLLOJ-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.32, ALogP 3, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: SFCTWMXOJGKNNX-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 284.27, ALogP 3.19, HBA 4, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccccc1
InChIKey: DKTKEWPOYRLFDK-ZROIWOOFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.27, ALogP 2.25, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccn(Cc2ccccc2)c1
InChIKey: AUEORBBRXOLTMO-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 271.27, ALogP 2.25, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): [N-]=[N+]=NCc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: DWAUHOPROZDIJR-YHYXMXQVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 247.21, ALogP 2.21, HBA 4, HBD 2, PSA 123.36, QED 0.21
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1csc(Cc2ccccc2)c1
InChIKey: JSKZBUDXJJHWMH-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.32, ALogP 3.05, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(Cc2ccccc2)s1
InChIKey: XIFIRTKOEFSDIG-LCYFTJDESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.32, ALogP 3.05, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): COc1ccc(Cc2cccc(C(=O)/C=C(\O)C(=O)O)c2)cc1
InChIKey: XNPUSRYTYPDIGW-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.32, ALogP 3, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(N3CCN(c4ccccc4)CC3)nc21
InChIKey: PKDMNNRFGBZMEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.46, ALogP 3.57, HBA 7, HBD 1, PSA 62.11, QED 0.56
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(N3CCN(CCO)CC3)nc21
InChIKey: OTEUKYNSKQIOSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.42, ALogP 1.36, HBA 8, HBD 2, PSA 82.34, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)N2CCN3CCCCC3C2)cc1C
InChIKey: YHUSHQMUBXOPJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 3.01, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@@](C)(C(=O)O)NCC3
InChIKey: KDYMASZQVSANEA-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.29, ALogP 1.62, HBA 3, HBD 3, PSA 74.35, QED 0.77