lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(Cl)cc4[nH]3)cc2c1
InChIKey: KIMDGYAOGPHBKP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): CCCCCCC[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)N1
InChIKey: DECJCNQQBJULTO-LPWJVIDDSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibition of almond beta glucosidase
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 245.36, ALogP 0.79, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1
InChIKey: HQGWITLOHQUPBL-NFHCHMPHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
InChIKey: OSJPWEILZQFNPI-UNOMPAQXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 439.3, ALogP 5.03, HBA 3, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)C2=O)cc1C
InChIKey: GCEFTTIUEIKKPW-UNOMPAQXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 406.87, ALogP 4.99, HBA 3, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cccc(Cl)c4[nH]3)cc2c1
InChIKey: MPXKBDLMPUHSQQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(Br)ccc4[nH]3)cc2c1
InChIKey: IKOZIAJRQVLANS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 369.22, ALogP 4.65, HBA 2, HBD 2, PSA 57.88, QED 0.52
Compound (SMILES): C=COc1cncc(N2CCNCC2)c1
InChIKey: VBUZMQUXIQZALI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 205.26, ALogP 1.01, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)[C@@H]2C1
InChIKey: LUJTWDWEYNWTBP-ULYQHCOQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): C/C=C\Oc1cncc(N2C3CCNCC2CC3)c1
InChIKey: YHIWGIUQDNMLPU-UQCOIBPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 259.35, ALogP 2.32, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): COc1cc(N2CCNCC2)cnc1Br
InChIKey: CHQFGLQUINKUJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 272.15, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): Clc1ncc(N2CCNCC2)cc1Br
InChIKey: SKKUGGANPAFLLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.56, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1ncc(N2CCNCC2)cc1Cl
InChIKey: HUWNZEJJGRGXTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 211.7, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): C#Cc1cncc(N2CCNCC2)c1
InChIKey: ZCTZJNSQECNUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 187.25, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): O=C(O)c1ccc(OCCn2c(=O)n(Cc3ccccc3)c(=O)n(C(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: OQMIJHCSTTYUTA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 549.58, ALogP 3.63, HBA 8, HBD 1, PSA 112.53, QED 0.28
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ccccn1)c1ccccc1
InChIKey: LSUCOXDOQAEXKL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 505.57, ALogP 4.99, HBA 4, HBD 2, PSA 86.69, QED 0.4
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ncc[nH]1)c1ccccc1
InChIKey: HLLSMWRIVCVNPC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 494.55, ALogP 4.32, HBA 4, HBD 3, PSA 102.48, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2)s1
InChIKey: VSBFCRHIGBHQTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 310.38, ALogP 3.77, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): C/C=C\Oc1cncc(N2CCCNCC2)c1
InChIKey: GQUWFILFBVDMRP-WAPJZHGLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 233.31, ALogP 1.79, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(N)cc1Cl
InChIKey: OWYKAFABUYXQLE-JTQLQIEISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.78, ALogP 1.47, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl
InChIKey: KHDGYNGNTRUHKH-NVNXTCNLSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.77, ALogP 5.17, HBA 4, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1OCc1ccc(Br)cc1
InChIKey: HUAMPSOSNWEVFQ-DHDCSXOGSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.33, ALogP 4.52, HBA 4, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCN(C)C)c1ccccc1
InChIKey: YKFQESUWSKBWHG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 428.53, ALogP 4.73, HBA 3, HBD 1, PSA 47.94, QED 0.62
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccc(O)cc2)OC1=O)C(C)C
InChIKey: YQMGTUAKPTUCGH-IDUWFGFVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC2=O)cc1
InChIKey: IJMLTDYFDBQWIO-VCHYOVAHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.5, ALogP 3.62, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): Cc1ccc2nc(O)c(-c3nc4ccccc4[nH]3)c(NC3CCNCC3)c2c1
InChIKey: ZIBLVNKKJPFIMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 373.46, ALogP 3.96, HBA 5, HBD 4, PSA 85.86, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YMFRPPUSWRHMPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 417.58, ALogP 2.88, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CC3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1
InChIKey: MMOSXZZEPZECBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.6, ALogP 3.01, HBA 5, HBD 1, PSA 72.96, QED 0.7
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: ZKICTBITKAPJOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(N[C@H]2CCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: JRIHGYFVJLYMSJ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 379.85, ALogP 3.91, HBA 5, HBD 4, PSA 85.86, QED 0.43
Compound (SMILES): CCN(CC)c1c(-c2nc3ccccc3[nH]2)c(O)nc2ccccc12
InChIKey: AFGBSTYFMJSMGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.41, ALogP 4.33, HBA 4, HBD 2, PSA 65.04, QED 0.58
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(Oc3ccccc3)ccc2[nH]1
InChIKey: XSKBJPGCRXDUEV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 5.67, HBA 2, HBD 2, PSA 57.88, QED 0.41
Compound (SMILES): O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2
InChIKey: WMFFHUYJLJSDEU-XGICHPGQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.09, ALogP 3.24, HBA 4, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(F)cccc4[nH]3)cc2c1
InChIKey: NQWPCNQKYBJRMR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(F)ccc4[nH]3)cc2c1
InChIKey: LUNUZJNEQKNMPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(F)cc4[nH]3)cc2c1
InChIKey: FJBANOPOXKQFDJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.31, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1OCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: DPYLEKBKWLHONZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): COCCNc1nc(-c2ccc(C#N)s2)nc2c1ncn2C(C)C
InChIKey: MPDZPANBPHWFQF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.43, ALogP 3.07, HBA 8, HBD 1, PSA 88.65, QED 0.69
Compound (SMILES): [N-]=[N+]=[N-]
InChIKey: IVRMZWNICZWHMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 42.02, ALogP 0.87, HBA 0, HBD 0, PSA 58.7, QED 0.22
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)ccc1C(=O)N[C@H](C(=O)NCc1ccccc1)c1ccccc1
InChIKey: FZUMZWFKCBAEBD-XIFFEERXSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 13.27 nM (pChEMBL 7.880000114440918)
Descriptors: MW 637.66, ALogP 7.42, HBA 4, HBD 3, PSA 96.53, QED 0.15
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)ccc1C(=O)N[C@H](C(=O)N1CCCCC1)c1ccccc1
InChIKey: JCJFWODAHQACFP-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 615.65, ALogP 7.12, HBA 4, HBD 2, PSA 87.74, QED 0.22
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OC)c1)c1ccccc1
InChIKey: MZBUXGBOIZHPQT-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.61, ALogP 6.63, HBA 4, HBD 3, PSA 96.53, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C(=O)O)C1(C)C
InChIKey: IQYUEJTVDLHZDJ-PVLVPSCMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 498.75, ALogP 7.8, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(F)ccc4[nH]3)cc12
InChIKey: CJUIAVLIOOCWIE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 292.31, ALogP 4.33, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)[nH]c2c1
InChIKey: XCPCFSFGYSRNGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 67.11, QED 0.37
Compound (SMILES): CCCc1c(OCCCN(C(C)=O)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: SLRGUWIZSZEQFR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.47, ALogP 5.25, HBA 5, HBD 1, PSA 92.87, QED 0.4
Compound (SMILES): CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: KNURBYIANGVDEG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1)c1ccccc1
InChIKey: QDAFLWYDCROPEM-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 16.93 nM (pChEMBL 7.769999980926514)
Descriptors: MW 588.63, ALogP 6.75, HBA 4, HBD 2, PSA 91.4, QED 0.21
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1)c1ccccc1
InChIKey: HWAOBTBZQZRULC-MHZLTWQESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 560.58, ALogP 6.02, HBA 4, HBD 3, PSA 100.19, QED 0.23
Compound (SMILES): O=C(O)c1ccc(OC/C=C/Cn2c(=O)n(Cc3ccccc3)c(=O)n(C(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: VWCQLSSEJAOHFX-ZHACJKMWSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 575.62, ALogP 4.19, HBA 8, HBD 1, PSA 112.53, QED 0.24
Compound (SMILES): CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: XQNARHBXPKVMJL-LROBGIAVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 605.57, ALogP 3.73, HBA 10, HBD 3, PSA 179.65, QED 0.2
Compound (SMILES): COC(=O)[C@@]12CC[C@@]3(C)CCC(C)(C)C[C@H]3C1=CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIKey: HEDYWHFMTAMIIX-IPZPPPCKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.74, ALogP 7.32, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]12
InChIKey: RXVRYAUOTRSYDU-LSHOPXMMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: NELMVDCGAWGQEN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.41, ALogP 5.6, HBA 2, HBD 2, PSA 57.88, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3c(c4cc(S(C)(=O)=O)cc(Br)c42)CCC3CC(=O)O)cc1
InChIKey: NNSKWXISEYXEEY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 518.47, ALogP 5.66, HBA 4, HBD 1, PSA 76.37, QED 0.47
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCN1CC2C=CC1C2)c1ccccc1
InChIKey: FGAQVAISGKRERI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.59, ALogP 5.43, HBA 3, HBD 1, PSA 47.94, QED 0.41
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCC[N+](C)(C)[O-])c1ccccc1
InChIKey: NWFWLXVUCFLSOQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 444.53, ALogP 4.74, HBA 3, HBD 1, PSA 67.76, QED 0.36
Compound (SMILES): Nc1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)O
InChIKey: NDUWGSUQOMWHAL-VIFPVBQESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.31, ALogP 0.51, HBA 4, HBD 2, PSA 100.7, QED 0.78
Compound (SMILES): Cc1cc(N)c(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1Cl
InChIKey: RAISWJHVZZKWCB-JTQLQIEISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 318.78, ALogP 1.47, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): CC(=O)Nc1cc(C)c(Cl)cc1S(=O)(=O)N1CCC[C@H]1C(=O)O
InChIKey: UZBUVQNUYFWXNE-LBPRGKRZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.82, ALogP 1.84, HBA 4, HBD 2, PSA 103.78, QED 0.85
Compound (SMILES): O=C(O)c1ccc(OCCn2c(=O)on(C(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: RIVUMQPAWWBLII-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.43, ALogP 3.02, HBA 7, HBD 1, PSA 103.67, QED 0.46
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1ccccc1)c1ccccc1
InChIKey: CTWWCYYGTKSRCU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.58, ALogP 5.6, HBA 3, HBD 2, PSA 73.8, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)c(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1Cl
InChIKey: HHSSHROLCZKNMM-INIZCTEOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.89, ALogP 3.14, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(O)ccc21
InChIKey: DHRWPORNZCWGED-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Br
InChIKey: HXNBAOLVPAWYLT-NVNXTCNLSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.22, ALogP 5.28, HBA 4, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): CCn1c(=O)n(CCOc2ccc(C(=O)O)cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O
InChIKey: YKSIOUCVUCUZOB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 487.51, ALogP 2.61, HBA 8, HBD 1, PSA 112.53, QED 0.39
Compound (SMILES): Cn1nc(-c2ccc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F
InChIKey: AWQBIBTZJKFLEW-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 509.97, ALogP 6.01, HBA 7, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: WRXXISITJDZVCL-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 519.14, ALogP 7.05, HBA 8, HBD 1, PSA 67.77, QED 0.21
Compound (SMILES): CCOCCOCCNC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)NCCOCCOCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: IBVHDHVBNXOZJM-FGAFHYGDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1865.6
Compound (SMILES): CONC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NOC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MBXSPUXZEDANHS-KHEFCMSFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1595.27
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)NOC)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: IIUICBOKUIDWPO-GWAAZTGTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1609.3
Compound (SMILES): Nc1[nH]cnc2nnc(-c3ccc(Cl)cc3)c1-2
InChIKey: CVFFSNDOBXFEKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.67, ALogP 2.21, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): C#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIKey: KYCYRGUYNYCBAH-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 418.5, ALogP 4.71, HBA 4, HBD 2, PSA 76.82, QED 0.39
Compound (SMILES): N[C@H](COc1cnc(C#Cc2ccccc2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: IDORTMHUPPZYPT-NDEPHWFRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 494.6, ALogP 6.13, HBA 4, HBD 2, PSA 76.82, QED 0.27
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc([S+](C)[O-])cc2)cn1
InChIKey: SLXXLDBGJKCVGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.85, ALogP 4.51, HBA 3, HBD 0, PSA 48.84, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C1(CNC(=O)C3CCC3)CCC1)cn2C
InChIKey: GKMMKPYQCIXAQV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 43.26, QED 0.91
Compound (SMILES): COc1ccc2c(c1)c(C1(CNC(C)=O)CCCC1)cn2C
InChIKey: KRMZWUOQJRNYHS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 300.4, ALogP 3.13, HBA 3, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NC1CCCCCC1)NC1CCCCCC1
InChIKey: CIWBONQIISSPLK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 17680 nM (pChEMBL 4.75)
Descriptors: MW 520.86, ALogP 4.57, HBA 4, HBD 8, PSA 119.88, QED 0.06
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NCc1ccccc1)NCc1ccccc1
InChIKey: OIJHYSMVOFTTOD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 69470 nM (pChEMBL 4.159999847412109)
Descriptors: MW 508.76, ALogP 3.52, HBA 4, HBD 8, PSA 119.88, QED 0.08
Compound (SMILES): COc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DBTSBWISHCYWLW-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 552.41, ALogP 4.7, HBA 6, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): COc1cnn(-c2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: FAXJBTWLKBIVML-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 538.39, ALogP 4.64, HBA 6, HBD 2, PSA 110.52, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@H]1Cc2ccc(cc2)NC(=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIKey: MSNAUWYMHLMESN-ONJIFFAKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 975.13, ALogP 1.13, HBA 12, HBD 12, PSA 310.56, QED 0.08
Compound (SMILES): CCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZNGBAVGIBJPZRT-MUOHSMBXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1593.3
Compound (SMILES): CCCCCCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: HDXZVMHXWJDOAI-QDLDYCRTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1649.4
Compound (SMILES): COc1cnn(C2CCCCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DBJXGLINUURUNI-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.44, ALogP 5.16, HBA 6, HBD 2, PSA 110.52, QED 0.41
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2c(Cl)cccc2Cl)N1
InChIKey: XMDHUNKPLPZILX-XUJVJEKNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.26, ALogP 3.01, HBA 4, HBD 1, PSA 65.36, QED 0.89
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: JPMYFOBNRRGFNO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Cl)c1
InChIKey: NEGWJHQAWQAHOF-YCPHGPKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 358.83, ALogP 2.23, HBA 5, HBD 1, PSA 89.15, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Cl)cc2Cl)N1
InChIKey: FGRYQACDZMKKIV-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 368.26, ALogP 3.01, HBA 4, HBD 1, PSA 65.36, QED 0.89
Compound (SMILES): CCCC(=O)NCC(C)c1cn(C)c2ccc(OC)cc12
InChIKey: ZFSSJAYMUBNQRS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 288.39, ALogP 3.21, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): COc1cc2c(c(O)c1OC)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: DEOJMRBCCZJDEC-LBPRGKRZSA-N
Target: Taste receptor type 2 member 31 (SINGLE PROTEIN), Homo sapiens
UniProt: P59538
Assay: Inhibition of human TAS2R31 receptor expressed in HEK293T cells overexpressing chimeric G-protein alpha-subunit
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.31, ALogP 2.82, HBA 6, HBD 2, PSA 85.22, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Cl)cc2C(=O)O)N1
InChIKey: FAIPBAJGPKMFRU-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(Cl)c2)ccc2c(C(F)(F)F)noc12
InChIKey: JRJIJEXVKDFRTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.9, ALogP 5.98, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)c3ccccc23)N1
InChIKey: YWWWYGQQSBBBEZ-VCBZYWHSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 393.44, ALogP 2.55, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc([N+](=O)[O-])c(Cl)cc2Cl)N1
InChIKey: ZERPCGGMVBYMLT-SUNKGSAMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 413.26, ALogP 2.92, HBA 6, HBD 1, PSA 108.5, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: GCBGMFFPAAZMON-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: FIZSVTZLILCHQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 407.39, ALogP 5.81, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: NTGZFLVYBRAVEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 384.4, ALogP 4.7, HBA 5, HBD 1, PSA 90.06, QED 0.4
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
InChIKey: XNZXFVFJRAJUDY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 518.45, ALogP 6.35, HBA 5, HBD 1, PSA 75.8, QED 0.25
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIKey: KXKUFEBWUQXFEK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.45, ALogP 4.73, HBA 6, HBD 1, PSA 88.69, QED 0.45
Compound (SMILES): CCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CCCC1
InChIKey: ZPVYDABAGPHJMN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.43, ALogP 3.52, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CCCC(=O)NCC1(c2cn(C)c3ccc(OC)cc23)CCCC1
InChIKey: VYBNBPACLNMCHY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 328.46, ALogP 3.92, HBA 3, HBD 1, PSA 43.26, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(C1(CNC(=O)C3CC3)CCCC1)cn2C
InChIKey: KTPQYVCIQCBLCF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 43.26, QED 0.91
Compound (SMILES): COc1ccc2[nH]cc(C(C)(C)CNC(C)=O)c2c1
InChIKey: OMYMGFDKAPBSGB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 260.34, ALogP 2.59, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1
InChIKey: XUHBBTKJWIBQMY-HHHXNRCGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 711.67, ALogP 5.11, HBA 7, HBD 4, PSA 167.57, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CS)NC(C)=O)C(=O)N[C@H]1Cc2ccc(cc2)NC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIKey: VLPHVEMAKOSSPT-ZSYGBPHESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1031.24
Compound (SMILES): CONC(=O)NCC[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: DBLYRXMPBSXJDM-GOZSSGHVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1657.3
Compound (SMILES): CONC(=O)NC[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: AJPARKCOZVUOMV-NOXGGNAKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1643.27
Compound (SMILES): N[C@H](COc1cnc(Cl)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KLSYPIQWMFSSJW-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 428.92, ALogP 5.38, HBA 4, HBD 2, PSA 76.82, QED 0.36
Compound (SMILES): N#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIKey: LPFSLLFZNNAVHL-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 419.49, ALogP 4.6, HBA 5, HBD 2, PSA 100.61, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(C1(CNC(=O)C3CCC3)CCCC1)cn2C
InChIKey: ZJEMRWTWDJLTPC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 340.47, ALogP 3.92, HBA 3, HBD 1, PSA 43.26, QED 0.9
Compound (SMILES): COc1ccc2[nH]cc(C3(CNC(C)=O)CCC3)c2c1
InChIKey: FDOBOLNSLOPABE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 272.35, ALogP 2.73, HBA 2, HBD 2, PSA 54.12, QED 0.9
Compound (SMILES): COc1cc(OC)c2c(c1C)O[C@H](c1ccccc1)CC2=O
InChIKey: RIEGMKITKZWJHR-HNNXBMFYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of FabZ
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 3.72, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): C=Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIKey: RHUOKRYZBHJUHU-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.52, ALogP 5.37, HBA 4, HBD 2, PSA 76.82, QED 0.37
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(NS(=O)(=O)c3ccccc3)cc2Br)N1
InChIKey: ATYBKJSLBVYTSI-LQWHRVPQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 533.45, ALogP 3.26, HBA 6, HBD 2, PSA 111.53, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NC(=O)c3cc[nH]n3)ccc2Cl)N1
InChIKey: CDGBLBHMEZCGNS-VKJFTORMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 442.91, ALogP 2.33, HBA 6, HBD 3, PSA 123.14, QED 0.63
Compound (SMILES): CCC(=O)NCC1(c2c[nH]c3ccc(OC)cc23)CCC1
InChIKey: OOJPLVBKPXQKBO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 286.38, ALogP 3.12, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CC1(C)[N+]([O-])=c2ccc(Br)cc2=[N+]1[O-]
InChIKey: ZNIPTDGCMYWPTK-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.09, ALogP 0.18, HBA 2, HBD 0, PSA 52.14, QED 0.49
Compound (SMILES): COc1cnn(C(C)(C)C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: REHPALZXYSKONM-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.4, ALogP 4.41, HBA 6, HBD 2, PSA 110.52, QED 0.48
Compound (SMILES): CCCC(=O)NCC1(c2c[nH]c3ccc(OC)cc23)CCC1
InChIKey: ZYTQKCAWCAWNOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 300.4, ALogP 3.51, HBA 2, HBD 2, PSA 54.12, QED 0.86