lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(N2CCC[C@@H]2C)[C@@H]2c3ccccc3S[C@]12C(=O)OC
InChIKey: KUBUYDVTPCZEOX-KLRAXDNASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.45, ALogP 2.71, HBA 6, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CC(C)(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ZYRMZCQXHXDRBU-VSUDMRMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 533.06, ALogP 4.4, HBA 4, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CC(CCN1C(=O)c2ccccc2C1=O)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XSFJTFAYDHIPHP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.96, ALogP 4.31, HBA 5, HBD 1, PSA 108.82, QED 0.49
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
InChIKey: QNNCAUNEIPNZAQ-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc2c1
InChIKey: QEBXXGUIENLSMO-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): C=Cc1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: RIKJRAMLNGTGHN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 443.95, ALogP 4.89, HBA 4, HBD 1, PSA 76.37, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: QCIZENPIPUNZBG-QSMSVPEVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 519.72, ALogP 2.26, HBA 6, HBD 5, PSA 164.59, QED 0.13
Compound (SMILES): CC(CCN1Cc2ccccc2C1)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VBMFIGJMAPMVAU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 469.99, ALogP 5.03, HBA 4, HBD 1, PSA 74.68, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: BRPNMBTUBIMOLD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 479.51, ALogP 3.28, HBA 6, HBD 1, PSA 118.05, QED 0.49
Compound (SMILES): O=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc2c(c1)CCN2C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: VTFZWFOAYDOTOY-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 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 597.64, ALogP 6.67, HBA 3, HBD 1, PSA 69.72, QED 0.27
Compound (SMILES): CCCN(CC)C(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1)c1ccccc1
InChIKey: WIGHZAXFOPQZBH-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 = 13.29 nM (pChEMBL 7.880000114440918)
Descriptors: MW 588.63, ALogP 6.75, HBA 4, HBD 2, PSA 91.4, QED 0.21
Compound (SMILES): COc1cc(C(=O)N[C@H](C(=O)NCc2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: WRKGBPIIBNWDTI-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 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 637.66, ALogP 7.42, HBA 4, HBD 3, PSA 96.53, QED 0.15
Compound (SMILES): COc1cc(C(=O)N[C@H](C(=O)N2CCCCC2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: QOYMXHGYVFOTDH-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 = 6.38 nM (pChEMBL 8.199999809265137)
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(C)c1)c1ccccc1
InChIKey: NVLBZXJSXCWEBO-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 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 573.62, ALogP 6.93, HBA 3, HBD 3, PSA 87.3, QED 0.2
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NNC(=O)[C@@]2(Cc2ccccc2)C1
InChIKey: FKOGOYQRCDITFG-ZBLYBZFDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.59, ALogP 1.37, HBA 6, HBD 3, PSA 126.12, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C(CCN4C(=O)c5ccccc5C4=O)C(=O)O)cc3)CC2)cc1
InChIKey: QRNDNIUBUODBRF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 558.62, ALogP 2.8, HBA 8, HBD 1, PSA 139.09, QED 0.41
Compound (SMILES): CN(CCc1cccs1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: NKTMLMJWHNDQDF-VISBSAOHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 477.67, ALogP 4.66, HBA 4, HBD 1, PSA 66.64, QED 0.43
Compound (SMILES): CNC(=O)N1N=C(c2cc(F)ccc2F)CC1(C)c1ccccc1
InChIKey: SQGYSFDZVYSROA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.35, ALogP 3.63, HBA 2, HBD 1, PSA 44.7, QED 0.9
Compound (SMILES): CNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CO)c1ccccc1
InChIKey: RVJWHYWBFQXTCP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.35, ALogP 2.6, HBA 3, HBD 2, PSA 64.93, QED 0.9
Compound (SMILES): O=C(N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc2c(c1)CCN2C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: JITLFKUHJGMLLE-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 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 613.64, ALogP 5.91, HBA 4, HBD 1, PSA 78.95, QED 0.29
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: OIBWGGKYJHWGPB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 487.53, ALogP 3.31, HBA 5, HBD 1, PSA 108.82, QED 0.42
Compound (SMILES): Cc1ccc(C#Cc2ccc([S+]([O-])C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: FAMUHUCWJMEIBQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.53, ALogP 3.64, HBA 4, HBD 1, PSA 97.74, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: FZFGXPJTXCSIRW-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.66, ALogP 2.25, HBA 6, HBD 2, PSA 98.82, QED 0.51
Compound (SMILES): CCN(CC)C[C@@H]1CCCN1C(=O)c1cc2cc(C(F)(F)F)ccc2o1
InChIKey: MIAZGPSVWPDYPX-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.4, ALogP 4.4, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CS(=O)(=O)c1cc(C2CCCCC2)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: ZNLLTPHWTFPWCF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 500.06, ALogP 6.3, HBA 4, HBD 1, PSA 76.37, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(C#N)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: AZOCOBMVJZZNML-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 442.92, ALogP 4.12, HBA 5, HBD 1, PSA 100.16, QED 0.64
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIKey: XDOVWNOHIYMNIA-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.68, ALogP 2.64, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)cc1
InChIKey: ZMFVNZUAHQQACM-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.71, ALogP 3.03, HBA 6, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): O=C(c1cc2cc(OC(F)(F)F)ccc2o1)N1CCC[C@H]1CN1CCCC1
InChIKey: CHDYJNKSXTWIGQ-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.38, ALogP 4.03, HBA 4, HBD 0, PSA 45.92, QED 0.8
Compound (SMILES): N#Cc1ccc2oc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2c1
InChIKey: JBSWFCKXUZTGOK-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.4, ALogP 3, HBA 4, HBD 0, PSA 60.48, QED 0.87
Compound (SMILES): CCCCN(C)C(=O)[C@@H](NC(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: FITAUSXSWKDLMO-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 613.68, ALogP 7.3, HBA 3, HBD 1, PSA 69.72, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(C)(=O)=O)c3)C[C@]21C
InChIKey: OJCWLYYKPBFNMR-WFOQEEKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 2.02, HBA 10, HBD 0, PSA 135.04, QED 0.44
Compound (SMILES): COc1cccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)c1
InChIKey: IAFQRNRIALQQBK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.53, ALogP 4.33, HBA 5, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CCC[C@H]1CN1CCCCC1
InChIKey: XAWBEQGIYQBHFS-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 323.44, ALogP 3.33, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCN)c1ccccc1
InChIKey: OQMVLDZJPRSNOG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 386.45, ALogP 3.74, HBA 3, HBD 2, PSA 70.72, QED 0.79
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: VQHXXVVACURCEZ-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 562.47, ALogP 7.2, HBA 5, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): NCc1ccc(N2CCC(NCC3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)cc1
InChIKey: GBFPPBZDBAFLLC-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 492.69, ALogP 3.96, HBA 5, HBD 2, PSA 78.67, QED 0.52
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(C=O)cc3)nc3c2ncn3C(C)C)cc1
InChIKey: GQOCHUAIPCTWKU-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 401.47, ALogP 4.51, HBA 7, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCN)c1ccccc1
InChIKey: QJBOHADGMLFYLD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 400.47, ALogP 4.13, HBA 3, HBD 2, PSA 70.72, QED 0.69
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNCc1ccccc1)c1ccccc1
InChIKey: WOAHQSQWLSCAPA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.6, ALogP 5.96, HBA 3, HBD 2, PSA 56.73, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(COc3ccc(OCC(=O)O)c(C)c3)cc2-c2ccc(OC)cc2)cc1
InChIKey: WEZWVTHGDNKJBD-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 484.55, ALogP 6.39, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): O=C(c1cc2ccc(C(F)(F)F)cc2o1)N1CCC[C@H]1CN1CCCC1
InChIKey: FEWXSMUQIMFEBX-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.38, ALogP 4.15, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): O=Cc1cc(Br)ccc1O
InChIKey: MKKSTJKBKNCMRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl- alpha-D-glucopyranoside as substrate preincubated for 5 min before addition of substrate measured after 10 min
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 201.02, ALogP 1.97, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): NCc1ccc(N2CCC(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)cc1
InChIKey: UDBIERVVNVYSDR-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 478.66, ALogP 3.52, HBA 5, HBD 1, PSA 69.88, QED 0.59
Compound (SMILES): NCc1ccc(CCCOCCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: ZCOFVSXLICZOFJ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.53, ALogP 3.23, HBA 4, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): CCCc1c(OCCCN(C)c2ccccc2)ccc2c(C(F)(F)F)noc12
InChIKey: FFEMTQPBRTULCE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 392.42, ALogP 5.7, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): C=C[C@]1(C)C=C2C(CC1)[C@]1(C)CCC[C@@](C)(C(=O)O)C1C[C@@H]2O
InChIKey: PLKOJNUQWAKPNC-WUIYQZNYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.46, ALogP 4.18, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(c1cc2ccc(C(F)(F)F)cc2o1)N1CCC[C@H]1CN1CCCCC1
InChIKey: IBNKMMFPLHPGEA-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.41, ALogP 4.54, HBA 3, HBD 0, PSA 36.69, QED 0.78
Compound (SMILES): CCN(CC)C[C@@H]1CCCN1C(=O)c1cc2ccc(C(F)(F)F)cc2o1
InChIKey: NWPNTJIYWKJLNG-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.4, ALogP 4.4, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccccc2)cc1
InChIKey: UCLKXLNCSDQGAD-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.48, ALogP 1.65, HBA 4, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: PNGBFYGVOOVAIY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.43, ALogP 5.4, HBA 5, HBD 1, PSA 75.8, QED 0.45
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: VPVFJCQJGDFRIA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.45, ALogP 5.85, HBA 5, HBD 1, PSA 77.49, QED 0.32
Compound (SMILES): C=C[C@]1(C)CC[C@@]2(O)[C@@H](C1)C(=O)CC1[C@](C)(C(=O)O)CCC[C@]12C
InChIKey: QWUJSFMPRYDMES-LBDOQNLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.46, ALogP 3.58, HBA 3, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CCOc1cccc2cc(C(=O)N3CCC[C@H]3CN3CCCC3)oc12
InChIKey: KZNWUENOIFPOLA-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.44, ALogP 3.53, HBA 4, HBD 0, PSA 45.92, QED 0.83
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: AVCPTPJWFBFSRA-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 561.48, ALogP 7.8, HBA 4, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2c3c(c4cc(S(C)(=O)=O)cc(Br)c42)CCC3CC(=O)O)cc1
InChIKey: WTJBJWWHAGOADR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 540.46, ALogP 3.76, HBA 6, HBD 1, PSA 110.51, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: DVBOIZIPWBABEM-ULQDDVLXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.59, ALogP 0.74, HBA 7, HBD 5, PSA 172.79, QED 0.13
Compound (SMILES): O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccccc1F
InChIKey: YQHKVGJQICUJMY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of human NK1 receptor expressed in U373MG cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.51, ALogP 4.5, HBA 3, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): CCCc1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: BOVXSDPQKQCWHM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.59, ALogP 5.27, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: WDCDJEJTWPFGEE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 489.55, ALogP 4.35, HBA 6, HBD 1, PSA 100.98, QED 0.26
Compound (SMILES): CCC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIKey: UDRLQEFDNWYZEN-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 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.63, ALogP 3.22, HBA 5, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: AHTUYJSMIBBIDE-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.55, ALogP 2.88, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: ZMZYFCSCMQSYSZ-IYBDPMFKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.39, ALogP 2.14, HBA 4, HBD 1, PSA 79.92, QED 0.9
Compound (SMILES): CC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: OYLQDUVKXMNIQX-AOOOYVTPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 234.3, ALogP 0.78, HBA 4, HBD 1, PSA 79.92, QED 0.77
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCCC1
InChIKey: AIIAEBLUYVRWCE-BETUJISGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 290.37, ALogP 0.68, HBA 5, HBD 2, PSA 100.15, QED 0.79
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(C=O)=C(O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: YTTUSWGEBSUIQM-DKNRPQGTSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 572.83, ALogP 9.15, HBA 4, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC6C=NOC6C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: IRNQNDBEZRMDML-XILQWLDSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 571.85, ALogP 9.14, HBA 4, HBD 0, PSA 47.89, QED 0.27
Compound (SMILES): CCCCN(C)C(=O)[C@@H](NC(=O)CSc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: UFQRDPLMULSBEJ-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 17.27 nM (pChEMBL 7.760000228881836)
Descriptors: MW 633.74, ALogP 7.83, HBA 4, HBD 2, PSA 78.51, QED 0.16
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)CSc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: CBCULKLNEUIUGP-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 35.92 nM (pChEMBL 7.449999809265137)
Descriptors: MW 605.68, ALogP 7.1, HBA 4, HBD 3, PSA 87.3, QED 0.16
Compound (SMILES): CCCCN(C)C(=O)[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: VUQARAGGJVNYCC-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 644.69, ALogP 6.47, HBA 4, HBD 3, PSA 107.61, QED 0.16
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: HQMPQMYHSJHDHB-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 616.64, ALogP 5.74, HBA 4, HBD 4, PSA 116.4, QED 0.17
Compound (SMILES): O=C(N[C@H](C(=O)NCc1ccccc1)c1ccccc1)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: LNPDBNSMCMLWBM-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 = 69.52 nM (pChEMBL 7.159999847412109)
Descriptors: MW 599.65, ALogP 6.4, HBA 3, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CCCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: LKKZOKBTFIMOBZ-FHTGRLLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.05, ALogP 4.95, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2CS1(=O)=O
InChIKey: VWPBQGYFODMQHR-ZTXFAYBPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 503.03, ALogP 5.3, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIKey: WDUOEIRZGDBJQQ-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.66, ALogP 3.61, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(Cc2ccccc2)CCCCC1
InChIKey: PJVBKIBEIGJKIZ-KDURUIRLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.47, ALogP 2.93, HBA 4, HBD 1, PSA 79.92, QED 0.89
Compound (SMILES): O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: MXDUIVIJOFUHPO-VIFPVBQESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.21, ALogP 2.33, HBA 4, HBD 2, PSA 94.91, QED 0.87
Compound (SMILES): O=C(O)[C@H]1CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: MXDUIVIJOFUHPO-SECBINFHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.21, ALogP 2.33, HBA 4, HBD 2, PSA 94.91, QED 0.87
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: FAYRZYDHLUVKKC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.86, ALogP 5.93, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: LUQLYWLWDJQOCA-VWLOTQADSA-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 693.7, ALogP 3.83, HBA 8, HBD 2, PSA 138.17, QED 0.29
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: FWEDCBJKAGZGPE-SANMLTNESA-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 707.72, ALogP 4.13, HBA 8, HBD 2, PSA 138.17, QED 0.29
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: COMSYAZIXJSZIX-UMSFTDKQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 635.69, ALogP 7.43, HBA 3, HBD 2, PSA 78.51, QED 0.17
Compound (SMILES): COc1cc(C(=O)N[C@H](C(=O)N2CCCC2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: ASRUJESNIZMXSE-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 601.62, ALogP 6.73, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)NCc2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: DCVABLOPNUECRE-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 621.66, ALogP 7.72, HBA 3, HBD 3, PSA 87.3, QED 0.16
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)NCC2CC2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: BCOIEGHEYXXXAJ-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 585.63, ALogP 6.93, HBA 3, HBD 3, PSA 87.3, QED 0.2
Compound (SMILES): COc1nccc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc12
InChIKey: KBNUMNIBWXMEAR-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 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.5, ALogP 4.74, HBA 5, HBD 2, PSA 86.05, QED 0.39
Compound (SMILES): Nc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIKey: OARXLGLBMAHALM-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 409.49, ALogP 4.31, HBA 5, HBD 3, PSA 102.84, QED 0.39
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CCCO)CCCCC1
InChIKey: AIYYOZBZPALYHO-GASCZTMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.42, ALogP 1.46, HBA 5, HBD 2, PSA 100.15, QED 0.77
Compound (SMILES): CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)COC(C)(C)OC1
InChIKey: OPZIHZYQKJBYBK-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 306.37, ALogP 0.52, HBA 6, HBD 1, PSA 98.38, QED 0.82
Compound (SMILES): CN(CCc1ccccc1OCCO)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: WAMMBZKCAXKZKW-LZZUIANGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.7, ALogP 3.97, HBA 5, HBD 2, PSA 96.1, QED 0.33
Compound (SMILES): CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCCC1
InChIKey: JNXUTOXLAZWYBQ-BETUJISGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 274.37, ALogP 1.71, HBA 4, HBD 1, PSA 79.92, QED 0.85
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: SYPXZIFSIJUYCS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.41, ALogP 5.27, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CCCc1c(OCCCn2cnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: GMKDRYOJWQXLTE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.44, ALogP 5.25, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): Nc1c(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccc2cnccc12
InChIKey: XDYREIZGNBPMPJ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.49, ALogP 4.31, HBA 5, HBD 3, PSA 102.84, QED 0.36
Compound (SMILES): Cc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2ccncc12
InChIKey: BHPSGEAUUZMDDL-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 = 995 nM (pChEMBL 6)
Descriptors: MW 408.51, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): Nc1nccc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc12
InChIKey: OIOSZWHRMMGGEC-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.49, ALogP 4.31, HBA 5, HBD 3, PSA 102.84, QED 0.39
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnc(F)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: PQHAJHBMGVFBAP-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 412.47, ALogP 4.87, HBA 4, HBD 2, PSA 76.82, QED 0.39
Compound (SMILES): CC(C)(CO)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: GDYIRHKDJLPJTB-AOOOYVTPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 250.3, ALogP -0.25, HBA 5, HBD 2, PSA 100.15, QED 0.72
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(Cc2ccccc2)CCC1
InChIKey: GBMAMEZWHPXWQQ-CALCHBBNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 322.41, ALogP 2.15, HBA 4, HBD 1, PSA 79.92, QED 0.9
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCOCC1
InChIKey: JGPBTRMEMLUQAE-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 292.34, ALogP -0.48, HBA 6, HBD 2, PSA 109.38, QED 0.72
Compound (SMILES): C[S+]([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RAECDKKKKNJXTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 298.36, ALogP 2.89, HBA 3, HBD 0, PSA 49.36, QED 0.65
Compound (SMILES): C[S@@+]([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RAECDKKKKNJXTF-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 298.36, ALogP 2.89, HBA 3, HBD 0, PSA 49.36, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: JFAGEIIMBOIGHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 492.59, ALogP 6.21, HBA 3, HBD 0, PSA 50.27, QED 0.32
Compound (SMILES): O=C(c1ccccc1F)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: MYAIOSJLOIUJFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 347.38, ALogP 4.59, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnc(Cl)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: RRNVRBJCISDRTQ-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 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.92, ALogP 5.38, HBA 4, HBD 2, PSA 76.82, QED 0.36
Compound (SMILES): CC(C)(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: FVCOEIQVERWYQQ-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 276.38, ALogP 1.81, HBA 4, HBD 1, PSA 79.92, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: DIOYXVUPZCHCPQ-BBWFWOEESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 473.6, ALogP 0.71, HBA 7, HBD 5, PSA 178.58, QED 0.13
Compound (SMILES): CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYVOCPXSWUYWAL-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 459.95, ALogP 4.45, HBA 5, HBD 1, PSA 93.44, QED 0.55
Compound (SMILES): O=C(c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: PMBWRYROEYPVBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 380.44, ALogP 5, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cccc12
InChIKey: ZRXBCXGGXCXHCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 394.43, ALogP 3.32, HBA 3, HBD 1, PSA 63.13, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ARGKYIJYIOPUMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 384.42, ALogP 2.65, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCC(C)(C)C1CCC(C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1
InChIKey: TWHZQPSOWWWABK-VVVNUSAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 330.48, ALogP 2.98, HBA 4, HBD 1, PSA 79.92, QED 0.84
Compound (SMILES): C[C@@H]1CC(C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C[C@@H]1C
InChIKey: SCBYLKYOPFUZQD-NEFDOFBUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 288.4, ALogP 1.81, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): N[C@H](C(=O)N1CC(F)(F)C(F)(F)C1)C1CCCCC1
InChIKey: QAXKYHMZAQHVBK-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.28, ALogP 2.01, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): CC(O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: ACIAOTYWHUSEBZ-AWKYBWMHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 461.97, ALogP 4.3, HBA 5, HBD 2, PSA 96.6, QED 0.57
Compound (SMILES): CC(C)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: YNLWPJVDHZFCOY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 395.93, ALogP 6.36, HBA 2, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1cccc(F)c1
InChIKey: NKWGCBXHUSWONJ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.49, ALogP 6.01, HBA 3, HBD 4, PSA 90.04, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(O)(CCc2ccc(F)cc2F)CC1
InChIKey: XWWMSPYJKMBSOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.43, ALogP 3.25, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): N#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIKey: SJEBTTUNLKKAEO-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.49, ALogP 4.6, HBA 5, HBD 2, PSA 100.61, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)c1nccs1
InChIKey: WOPVWOZKWCHHCX-INIZCTEOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 431.54, ALogP 2.09, HBA 6, HBD 4, PSA 138.03, QED 0.18
Compound (SMILES): CSc1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: CGSLOOCFBLEGKW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 399.94, ALogP 5.96, HBA 3, HBD 1, PSA 42.23, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)NCc2cccc(-c3cccc(-c4cc5c[nH]ccc-5n4)c3O)c2)cc1
InChIKey: BAJGVIONHZZKGA-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.54, ALogP 6.08, HBA 4, HBD 4, PSA 107.11, QED 0.22
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccc(C(=O)O)cc1
InChIKey: ASJYROVZCLWNDE-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 478.51, ALogP 5.57, HBA 4, HBD 5, PSA 127.34, QED 0.22
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: ZKIUMEFJMSVDOZ-SANMLTNESA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 707.72, ALogP 4.22, HBA 8, HBD 2, PSA 138.17, QED 0.25
Compound (SMILES): CCc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIKey: KISYDVRODSVDKM-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 422.53, ALogP 5.29, HBA 4, HBD 2, PSA 76.82, QED 0.37
Compound (SMILES): C[S+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: BRVYETPRGCQZJA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 415.94, ALogP 4.98, HBA 3, HBD 1, PSA 65.29, QED 0.6
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1cccs1
InChIKey: HTBHDSXWUDLHTR-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.53, ALogP 5.94, HBA 4, HBD 4, PSA 90.04, QED 0.27
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCO)c1ccccc1
InChIKey: SGPBCFRSJZPAQO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.4, ALogP 3.38, HBA 3, HBD 2, PSA 64.93, QED 0.84
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: JGUBUKWSOPEYMS-MHZLTWQESA-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 721.75, ALogP 4.52, HBA 8, HBD 2, PSA 138.17, QED 0.25