lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(N)=N/N=C1\c2ccc(Cl)cc2CC1Sc1nc2ccccc2[nH]1
InChIKey: SURCNDDIUIUQIF-HZHRSRAPSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 370.87, ALogP 2.91, HBA 4, HBD 3, PSA 105.44, QED 0.37
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1
InChIKey: PXUAIMJAHKAYPP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.56, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(C)cc2)cc1)C(=O)O
InChIKey: WMMXNIPBRIKWTB-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCN(C)c1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: PXURRPVPVCHZOP-HRAATJIYSA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 473.85, ALogP 6.18, HBA 4, HBD 1, PSA 41.05, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(N2CCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: LPMCTFOOPUJVJD-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 485.86, ALogP 6.32, HBA 4, HBD 1, PSA 41.05, QED 0.43
Compound (SMILES): COc1ccc(OC2CN(C(=O)NC3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)C2)cc1
InChIKey: WXHIYPPCEREDIX-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 528.58, ALogP 4.94, HBA 5, HBD 1, PSA 58.97, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccnc(NC3CCCCC3)n2)cc1
InChIKey: JUYFMQINWBENQF-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 331.44, ALogP 3.29, HBA 5, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(N)=O)nc(NC3CCCCC3)n2)cc1
InChIKey: BCMZXSHMAQFFQK-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 374.47, ALogP 2.39, HBA 6, HBD 2, PSA 115.04, QED 0.83
Compound (SMILES): COC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1
InChIKey: IBRXYIGWGRVCGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.56, ALogP 4.35, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1
InChIKey: ULSWPSNKIIZNJX-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.48, ALogP 5.63, HBA 4, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): O=C(c1ccccc1)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1
InChIKey: FZXYPRQEWNRMAC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.53, ALogP 6.53, HBA 4, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O
InChIKey: LUTLDXKHISCIJB-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.59, ALogP 6.15, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1cc(NC(=O)C(O)(CCC(=O)N[C@H]2c3ccccc3C[C@H]2O)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: HXYWBBUDWDMDQX-DCZFCTGFSA-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 716.83, ALogP 4.18, HBA 7, HBD 5, PSA 165.14, QED 0.14
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-]
InChIKey: NGRNRPWPJLMWBI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 341.15, ALogP 4.16, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCC3)n2)cc1
InChIKey: YYVXKMPRWKMQAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.37, ALogP 3.5, HBA 5, HBD 0, PSA 69.15, QED 0.82
Compound (SMILES): COc1ccccc1Oc1cc2nc(-c3ccccn3)[nH]c2cc1C1CCCN1C(C)=O
InChIKey: REUAKQCKYDAQFA-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.49, ALogP 5.11, HBA 5, HBD 1, PSA 80.34, QED 0.48
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3cccc(C(=O)O)c3)cc2c1
InChIKey: SBZHDIQQBIXXRZ-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)CC2
InChIKey: DKRWTSSIUWFPPD-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 296.25, ALogP 2.8, HBA 2, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): CN1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: XAYOEIVNFJSYCT-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 357.82, ALogP 3.59, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: LEKFXVWEOQBFIN-NBVRZTHBSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 320.39, ALogP 3.88, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCCCCC3)NC2=O)cc1OC
InChIKey: VXZSLYOXFRNSRK-VBKFSLOCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.47, ALogP 3.07, HBA 5, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CC(C)N1[C@@H]2CC(Oc3ccc4nc(C(=O)N5CCOCC5)ccc4c3)CC[C@H]1C2
InChIKey: HGYXHBCOZZHBPS-CHEUHSMRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.53, ALogP 3.49, HBA 5, HBD 0, PSA 54.9, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)cc2[N+](=O)[O-])cc(OC)c1
InChIKey: GFSKVJZKSAGFJY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 316.31, ALogP 3.17, HBA 5, HBD 1, PSA 90.7, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: NPFBGJGIMZERER-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 418.49, ALogP 4.94, HBA 4, HBD 0, PSA 59.92, QED 0.46
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)CC(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: MMZRUVLLFMTCOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.39, ALogP 1.64, HBA 8, HBD 2, PSA 164.88, QED 0.25
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CC(=O)N(c1cccc(C(=O)O)c1)C2
InChIKey: TWDIDUBNRWACLI-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 551.43, ALogP 7.14, HBA 5, HBD 1, PSA 92.87, QED 0.26
Compound (SMILES): C[C@H](Nc1cc(OCC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: GRZKPAYHMMHEOB-UQBPGWFLSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 528.92, ALogP 7.68, HBA 4, HBD 1, PSA 47.04, QED 0.31
Compound (SMILES): CC[C@H](Nc1cc(NC2CCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: QDAHKJZWXXZVJO-ZEQRLZLVSA-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 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.91, ALogP 7.46, HBA 4, HBD 2, PSA 49.84, QED 0.31
Compound (SMILES): CC[C@H](Nc1cc(NC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: JSTLXIZEPWLMKS-DQEYMECFSA-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 = 569 nM (pChEMBL 6.25)
Descriptors: MW 527.94, ALogP 7.85, HBA 4, HBD 2, PSA 49.84, QED 0.3
Compound (SMILES): CN(CC1(O)CCCCC1)C(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: RQQIFDGCFKRDKP-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.59, ALogP 4.8, HBA 4, HBD 2, PSA 60.74, QED 0.61
Compound (SMILES): CC(C)c1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: KLKCPIJDMUXRSE-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 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 370.45, ALogP 4.48, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NC(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: CLOYQOHCUIQUCK-MRXNPFEDSA-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 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.47, ALogP 3.43, HBA 6, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cc1
InChIKey: YKLHMCDLIZAOMC-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.59, ALogP 4.89, HBA 6, HBD 1, PSA 105.25, QED 0.41
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4ccno4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HKPQEWZZLKHASE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.42, ALogP 5, HBA 6, HBD 2, PSA 102.05, QED 0.43
Compound (SMILES): O=C(CCc1nc(C2CC(c3ccc(O)c(F)c3)=NO2)no1)NC1CCCCC1
InChIKey: QEZDZADMWFLFMM-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.43, ALogP 3.16, HBA 7, HBD 2, PSA 109.84, QED 0.77
Compound (SMILES): COC(=O)CCc1nc(C2CC(c3ccc(O)c(F)c3)=NO2)no1
InChIKey: QVOODYQAHMMUQF-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.29, ALogP 1.89, HBA 8, HBD 1, PSA 107.04, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCO)cc(-c3ccccc3)n2)CC1
InChIKey: VJCPWAGJJGLJKV-FQEVSTJZSA-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 527.58, ALogP 1.42, HBA 8, HBD 4, PSA 161.4, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: KNBUJJVQJZAVBH-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 567.64, ALogP 2.6, HBA 8, HBD 3, PSA 150.4, QED 0.39
Compound (SMILES): CSc1nc(NCCc2ccc(Cl)cc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JDNVJUSNBIBSPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.42, ALogP 5.84, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(=O)(=O)C(C)C)cc1
InChIKey: GHBDLNUMMWOHOL-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 504.61, ALogP 5.28, HBA 6, HBD 1, PSA 105.25, QED 0.38
Compound (SMILES): O=c1[nH]c2cc(CN3CCCCC3)ccc2n2cccc12
InChIKey: RTSVNZKUVGQOHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 281.36, ALogP 2.77, HBA 3, HBD 1, PSA 40.51, QED 0.78
Compound (SMILES): CC(C)CC(=O)NCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: LBQQKNDWRKPEEW-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 308.35, ALogP 2.58, HBA 4, HBD 2, PSA 70.92, QED 0.85
Compound (SMILES): Cc1nc(NCc2ccc(C(F)(F)F)cc2)cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)n1
InChIKey: MZKILMUYEGIFOO-HFJWLAOPSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 603.91, ALogP 8.66, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: GAVCCTCYBHZELT-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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 540.57, ALogP 1.55, HBA 8, HBD 3, PSA 158.6, QED 0.34
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](O)C3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: XZVGETAASKRSBI-DOTOQJQBSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.48, ALogP 2.5, HBA 7, HBD 4, PSA 118.97, QED 0.33
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](CO)C3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: DFSBTODHIYEXSA-MAUKXSAKSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.51, ALogP 2.75, HBA 7, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1
InChIKey: UDJPTWYRKLFZEK-PYUWXLGESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.49, ALogP 2.98, HBA 7, HBD 4, PSA 136.04, QED 0.3
Compound (SMILES): COc1ccc(Cn2c(=O)c(NCCN3CCOCC3)nc3ccc(-c4ccc(F)c(F)c4)nc32)cc1
InChIKey: GGSBSGUIWFYXMM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.54, ALogP 3.54, HBA 8, HBD 1, PSA 81.51, QED 0.39
Compound (SMILES): O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1Cc1cc(F)cc(F)c1
InChIKey: JTAYVRNLCIPSRV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 480.49, ALogP 4.76, HBA 6, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): O=c1[nH]c2cc(CNCCN3CCCC3)ccc2n2cccc12
InChIKey: XPSAWMZPZSEDQE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 310.4, ALogP 1.97, HBA 4, HBD 2, PSA 52.54, QED 0.71
Compound (SMILES): CC(C)CC(=O)NCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: OLNPLVNGNYQBLI-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 294.33, ALogP 2.19, HBA 4, HBD 2, PSA 70.92, QED 0.87
Compound (SMILES): CSc1nc(NC2CCCCCC2)cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)n1
InChIKey: WNVXDWXSILRAAF-UQBPGWFLSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 574.03, ALogP 8.58, HBA 5, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cncn1)c1ccccc1
InChIKey: VMMGFPNGNCDEDD-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 537.59, ALogP 4.79, HBA 6, HBD 2, PSA 80.01, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1ccnc1)c1ccccc1
InChIKey: PFTYUXPUTSSSAS-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 536.6, ALogP 5.4, HBA 5, HBD 2, PSA 67.12, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: FNZJPCKNJWRWME-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 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.51, ALogP 4.97, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccc(Br)c(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: SQKUMHCFSFCGHG-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(C)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: GOORUGKXJZTMBM-MRXNPFEDSA-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1CC1CCCCC1
InChIKey: CNWRBRXWZLSBCF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.56, ALogP 5.02, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: KDHTWIHDCLTOLE-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 584.67, ALogP 3.21, HBA 8, HBD 2, PSA 147.6, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccccc1
InChIKey: UDMWGWVSQAZLRW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused Cdc25B
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.49, ALogP 4.43, HBA 5, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccc(-c3ccccc3)c(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: QBIWDFKNXJRTFF-HXUWFJFHSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.54, ALogP 4.66, HBA 6, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCNC(=N)N2CCC(C)CC2)c1
InChIKey: FVIXHGNADRAUSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.48, ALogP 1.53, HBA 3, HBD 3, PSA 85.29, QED 0.43
Compound (SMILES): Cn1cncc1-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1
InChIKey: YAAQLVDLWFOXTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 381.38, ALogP 3.85, HBA 5, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): NC(=O)c1sc(-c2cnc(NC(=O)c3ccccc3)s2)cc1OCc1ccccc1C(F)(F)F
InChIKey: IUHBQAJATBWOCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.53, ALogP 5.82, HBA 6, HBD 2, PSA 94.31, QED 0.33
Compound (SMILES): Clc1ccc(C[C@H](CNc2cc(NC3CCCC3)ncn2)c2cccc(Br)c2)cc1
InChIKey: FMPLBYOVGRLLFT-LJQANCHMSA-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 485.86, ALogP 6.69, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): Clc1ccc(C[C@H](CNc2cc(NC3CCCCC3)ncn2)c2cccc(Br)c2)cc1
InChIKey: UZZFHDXEQFGPAN-HXUWFJFHSA-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 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 499.88, ALogP 7.08, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: BKMXMTVDPMXZJQ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 609.72, ALogP 3.31, HBA 8, HBD 3, PSA 150.4, QED 0.29
Compound (SMILES): O=C1C(Cl)=C(NCCc2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: HMGFDJBXYCYBGR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused Cdc25B
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 329.76, ALogP 3.49, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O
InChIKey: KAAZONMQZCIBTC-RIYZIHGNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused Cdc25B
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 278.26, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): CC(C)(C)c1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2
InChIKey: BBEXYVAMUCGJGZ-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 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.55, ALogP 3.48, HBA 4, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(Br)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: FKOXURHFSVXVQQ-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 2068 nM (pChEMBL 5.679999828338623)
Descriptors: MW 478.37, ALogP 3.82, HBA 7, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): CCCOCCn1c(=O)c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc21
InChIKey: UAMMPZAQBXSNGC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 440.52, ALogP 3.86, HBA 7, HBD 1, PSA 78.27, QED 0.51
Compound (SMILES): CN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: DDHSIUUOIYFUOU-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.46, ALogP 3.75, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1
InChIKey: AVFYUSOOXDDQAW-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.49, ALogP 3.92, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1
InChIKey: GIEBQTVDYXTBCS-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.49, ALogP 3.62, HBA 5, HBD 0, PSA 33.53, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(N3CCC(N(C)CC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: TVKCCIBAUDHHBL-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 448.61, ALogP 4.42, HBA 6, HBD 0, PSA 42.76, QED 0.54
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl
InChIKey: LENLWAUYDUESCL-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.31, ALogP 5.9, HBA 3, HBD 0, PSA 30.27, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GCFNWXIWUPLMFX-VWLOTQADSA-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 595.7, ALogP 2.88, HBA 8, HBD 2, PSA 141.61, QED 0.4
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GQEMPYFNXSTCGG-LJAQVGFWSA-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 651.8, ALogP 4.44, HBA 8, HBD 2, PSA 141.61, QED 0.27
Compound (SMILES): CC(C)(C)c1nc2c(n1CC1CC1)CCN(S(C)(=O)=O)C2
InChIKey: BFDQXULOCJSWAT-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 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 311.45, ALogP 1.91, HBA 4, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): O=c1c(NCC2CCOCC2)nc2ccc(-c3ccncc3)nc2n1CC1CCCCC1
InChIKey: XJDPFZZXEVNDLY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 433.56, ALogP 4.27, HBA 7, HBD 1, PSA 81.93, QED 0.63
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(NCC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: GHZHZIJXYOTTAA-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 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.55, ALogP 4.21, HBA 5, HBD 1, PSA 42.32, QED 0.65
Compound (SMILES): CN(C)CCN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: SULKMHQPINMVTR-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 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.55, ALogP 3.69, HBA 5, HBD 0, PSA 27.54, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YOYRUEPKCFQJGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 459.62, ALogP 2.41, HBA 5, HBD 3, PSA 97.76, QED 0.3
Compound (SMILES): CCOC(=O)CN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HYSCSNBHRFKTPX-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.35, ALogP 4.51, HBA 5, HBD 0, PSA 56.57, QED 0.6
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4ccnc4)CC3)nc3ccccc32)cc1
InChIKey: ZQXPNWSXFWKXRZ-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 375.45, ALogP 4.26, HBA 5, HBD 0, PSA 38.88, QED 0.53
Compound (SMILES): Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIKey: YGQQBKYVKLZEMA-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 = 3849 nM (pChEMBL 5.420000076293945)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 0, PSA 38.88, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)cc2)C[C@H](C)O1
InChIKey: NGRDCHBJZRZZLT-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 = 2698 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.93, ALogP 3.07, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Cc1nocc1S(=O)(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: HFKKYUGYNZFCQV-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 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 378.5, ALogP 2.63, HBA 6, HBD 0, PSA 81.23, QED 0.82
Compound (SMILES): Cc1nocc1S(=O)(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1
InChIKey: QRZXOQNNWGAWKP-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 392.53, ALogP 2.93, HBA 6, HBD 0, PSA 81.23, QED 0.78
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3cnc(OC)nc3)nc21
InChIKey: PQSJLIYTBHPCKI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.55, ALogP 1.43, HBA 11, HBD 1, PSA 116.52, QED 0.41
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: JRFWLUDRJQGQJB-FQEVSTJZSA-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 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 468.51, ALogP 1.72, HBA 7, HBD 2, PSA 129.14, QED 0.57
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: UZTWTKGFIWIYEJ-HJNYFJLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.66, ALogP 2.59, HBA 7, HBD 3, PSA 123.35, QED 0.28
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(/C=C/CCOC)c1)C(C)C
InChIKey: VZVRQYQYNAGBRS-IZGRCODESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.67, ALogP 3.23, HBA 6, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): CCCCCN1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: DTQNPORUQDMPPM-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 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 303.49, ALogP 4.14, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): COc1ccc(Cn2c(=O)ccc3ccc(-c4ccncc4)cc32)cc1
InChIKey: LEENTPFOLDUXDH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.4, ALogP 4.12, HBA 4, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): O=C(NC1CCCC1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: YNLWVRZQLQGABT-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 = 8512 nM (pChEMBL 5.070000171661377)
Descriptors: MW 392.91, ALogP 3.49, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cc(-c2ccncc2)n[nH]c1=O
InChIKey: SYRKXDLOKWZZOW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.31, ALogP 2.04, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1
InChIKey: DNRRPNHABAPADP-IYBDPMFKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)CO)cc2NC3=O)ccc1[N+](=O)[O-]
InChIKey: BPAZZEFOFSMQNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.46, ALogP 4.85, HBA 6, HBD 3, PSA 113.73, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccn2)c2c(=O)[nH][nH]c2[nH]1
InChIKey: OYXBSIQUHBAZCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.21, ALogP 0.61, HBA 3, HBD 3, PSA 94.4, QED 0.57
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)O2
InChIKey: PLZZTYZARDIULX-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 495.6, ALogP 1.85, HBA 7, HBD 3, PSA 109.66, QED 0.24
Compound (SMILES): CCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: QKUYWGQZOKYCIF-WIOPSUGQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.68, ALogP 2.68, HBA 6, HBD 3, PSA 103.67, QED 0.36
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: JRVZLAIIMIAJLW-NZQKXSOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 4427 nM (pChEMBL 5.349999904632568)
Descriptors: MW 602.63, ALogP 3.47, HBA 6, HBD 3, PSA 103.67, QED 0.31
Compound (SMILES): COc1cc(-c2ccc(-c3n[nH]c4c3Cc3cc(CN[C@H]5CC[C@H](O)CC5)ccc3-4)cc2)ccc1O
InChIKey: HATPDDAWCZNLEK-RQNOJGIXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.6, ALogP 5.42, HBA 5, HBD 4, PSA 90.4, QED 0.26
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCNC2)cn1
InChIKey: XWBVWQBBHHJLKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 358.79, ALogP 2.39, HBA 6, HBD 3, PSA 111.96, QED 0.77
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIKey: WFBMLSYCWHWQSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 566.61, ALogP 6.04, HBA 8, HBD 2, PSA 115.2, QED 0.2
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)CNC4CCOCC4)cc31)N(C)S(=O)(=O)CC2
InChIKey: FPIHGNRFSYHNCI-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 552.7, ALogP 2.66, HBA 7, HBD 2, PSA 109.74, QED 0.42
Compound (SMILES): COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(S(N)(=O)=O)s3)cc1N2
InChIKey: KQJMAQUPVUWEKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.51, ALogP 3.09, HBA 7, HBD 3, PSA 127.59, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)cc1OC
InChIKey: DBGGEZRNKYSCMN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 550.51, ALogP 7.72, HBA 4, HBD 3, PSA 88.27, QED 0.19
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)cc1
InChIKey: OWJWKROFVJCUFG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 604.61, ALogP 6.99, HBA 4, HBD 4, PSA 102.15, QED 0.14
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: FUGPJFROMMHCJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 303.71, ALogP 2.65, HBA 5, HBD 2, PSA 99.93, QED 0.91
Compound (SMILES): NCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)cc1
InChIKey: NAPZYCRLAGIFHT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.96, ALogP 6.65, HBA 3, HBD 4, PSA 95.83, QED 0.23
Compound (SMILES): NCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIKey: KSTUYVHCHCYOAB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.61, ALogP 7.79, HBA 4, HBD 4, PSA 105.06, QED 0.17
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)-c1[nH]nc(-c3ccc(OCCC4CCCN4C)cc3)c1C2
InChIKey: FJHHWUXOPZQTHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.69, ALogP 5.38, HBA 6, HBD 1, PSA 62.85, QED 0.31