lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGOUNVLJIMXXBH-ALYLKEMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 480.65, ALogP 4.56, HBA 4, HBD 2, PSA 81.08, QED 0.52
Compound (SMILES): C[C@H]1CN(CCC(=O)N(CC2CC2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UQARLGBGMHPDGU-YRKLHJTHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.63, ALogP 4.32, HBA 4, HBD 2, PSA 81.08, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FWXWLUZMESYEFC-RTBURBONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 385.49, ALogP 1.69, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2N2CCOCC2)c1Cl
InChIKey: MDXYIEGKALZVOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 405.29, ALogP 3.42, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): Clc1cccc(-n2ncnc2Nc2ccccc2)c1Cl
InChIKey: UFHVUMXDHVHCEP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.17, ALogP 4.32, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: LOVLZFNOBDCBGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 319.2, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): CCc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: HMJUAJBZORKFTE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.22, ALogP 4.88, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): Fc1ccc(-c2nc(C3CC3)nc3c2CNCC3)cc1
InChIKey: UOSAXXBVFWTNNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.32, ALogP 2.81, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CCC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: SEZKBGHGCWEXEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 285.37, ALogP 3.44, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): Fc1ccc(Cc2nc3c(c(-c4ccc(F)cc4)n2)CNCC3)cc1
InChIKey: ICXYYFPLSKPKJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.37, ALogP 3.66, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Fc1ccc(-c2nc(C3CCC3)nc3c2CNCC3)cc1
InChIKey: SWZHKOUBNRCMMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 283.35, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): CC(C)(C)c1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: YXTJOVZVHZIUNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 285.37, ALogP 3.23, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): C[C@H]1CN(CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: GCCTWQYTTRNIIF-FPDDQMOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.57, ALogP 3.54, HBA 4, HBD 2, PSA 81.08, QED 0.66
Compound (SMILES): CCN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MTENQNBJDQDMOV-IUGBQFMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.6, ALogP 3.93, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YJYUIXQWAGWQFA-FPDDQMOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.57, ALogP 3.58, HBA 4, HBD 3, PSA 89.87, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](CC1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: TYNNJUAZOXULKB-RTBURBONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 391.54, ALogP 2.41, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)NCCC(Cn1cncn1)C1CCCCC1
InChIKey: XDPKKXZLQXHONB-ROPPNANJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.5, ALogP 2.69, HBA 5, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21
InChIKey: QLLMSVODMSYWKA-ACRUOGEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 536.64, ALogP 0.19, HBA 7, HBD 4, PSA 166.51, QED 0.14
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YZRPOCXUTRHLGV-VABKMULXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 643.81, ALogP 2.48, HBA 9, HBD 5, PSA 196.67, QED 0.06
Compound (SMILES): CS(=O)(=O)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: AYZHJPKAKMQFQQ-HJOGWXRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 705.89, ALogP 1.14, HBA 10, HBD 5, PSA 221.58, QED 0.06
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-XRKRLSELSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): COc1cccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)c1
InChIKey: LPCDOMMRICKOBC-JDXGNMNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): Fc1ccc(-c2nc(C3CCCC3)nc3c2CNCC3)cc1
InChIKey: JHWYCTGSHIXUNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 297.38, ALogP 3.59, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: XAGHLFTZTQQKMD-VWJDFLIZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.97, ALogP 4.8, HBA 6, HBD 1, PSA 99.08, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: MKVDTCNMTYYTHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.42, ALogP 4.44, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CNCC3)cc1
InChIKey: ZUHRRJVOTSODOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.38, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccccc3F)cc2N1
InChIKey: YEAILLALDWAZBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.45, ALogP 4.87, HBA 4, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DSBWZVBDMGPVLK-KDSXSNECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 430.59, ALogP 3.92, HBA 4, HBD 3, PSA 89.87, QED 0.58
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KSBKSXFVNXPLNA-PKSNBKSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.64, ALogP 4.86, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BEVAPXFMQBERFQ-KDSXSNECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 424.54, ALogP 3.19, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: VADQRJNCGGKONM-OAQYLSRUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430, ALogP 3.69, HBA 5, HBD 1, PSA 77.04, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cn1
InChIKey: KJPHCDRIBYSNBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.55, ALogP 4.33, HBA 7, HBD 1, PSA 114.99, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-XRKRLSELSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: XAGHLFTZTQQKMD-QSVLQNJRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.97, ALogP 4.8, HBA 6, HBD 1, PSA 99.08, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: DCODHURRXZDVAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 329.45, ALogP 3.73, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: UFNOVPGGHCFBLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.41, ALogP 3.56, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): Fc1ccc(Cc2nc3c(c(-c4ccc(F)cc4)n2)CCNCC3)cc1
InChIKey: RCRKYHCZNIGMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.4, ALogP 3.7, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human cloned mu opioid receptor assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(Cl)cc3)C2C(=O)O)c1
InChIKey: SDFVRVMCCOASEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 516.98, ALogP 5.58, HBA 5, HBD 1, PSA 92.87, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIKey: YKTUSHSSKIWDRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of monoamine oxidase B
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 412.49, ALogP 3.7, HBA 4, HBD 1, PSA 68.7, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@H](CCO)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: ISTJTXCHNMSNHC-CVLQQERVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.93, ALogP 3.38, HBA 7, HBD 2, PSA 119.31, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: ISTJTXCHNMSNHC-RVXRQPKJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 443.93, ALogP 3.38, HBA 7, HBD 2, PSA 119.31, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: HTNMVRVINOXEIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.42, ALogP 3.36, HBA 4, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1
InChIKey: PLOMPBOPGTUIOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.45, ALogP 4.87, HBA 4, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](CC(C)C)(C(=O)O)OC1
InChIKey: YXRNZNYFVDQXRS-QRTMHTFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.5, ALogP 4.85, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): CC[C@]1(C(=O)O)OC[C@@H](CCCCc2nc(-c3ccccc3)oc2C)CO1
InChIKey: NXIZKFYYHVTHFH-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.45, ALogP 4.22, HBA 5, HBD 1, PSA 81.79, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MEVNIFZDIFKOCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha kinase phosphorylation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 540.66, ALogP 5.16, HBA 7, HBD 1, PSA 85.69, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(F)cc3)C2C(=O)O)c1
InChIKey: XUCFNKPVYCHTKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 500.53, ALogP 5.07, HBA 5, HBD 1, PSA 92.87, QED 0.32
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c1)c1ccccc1
InChIKey: YPDLBVCPCFRNSB-UTKZUKDTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Pichia pastoris
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.47, ALogP 4.73, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: MBRIMRDPTYPREW-FNPAOQGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.9, ALogP 4.02, HBA 6, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1
InChIKey: GNVREJXAWPHIJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.46, ALogP 4.74, HBA 4, HBD 1, PSA 59.28, QED 0.49
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@](C)(C(=O)O)OC1
InChIKey: CKMOMMWDPGJJAW-SGNKCFNYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.42, ALogP 3.83, HBA 5, HBD 1, PSA 81.79, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1Cc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
InChIKey: BFONRZDNBBIVBS-DQMBHMMVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.47, ALogP 4.25, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1Cc1cccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)c1
InChIKey: VECHOKOQWBGLST-DQMBHMMVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.47, ALogP 4.25, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): C[C@@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: IWOJWBTVEOHVDZ-HJNYFJLDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 567.72, ALogP 1.5, HBA 7, HBD 3, PSA 152.79, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cc(OC)ccc3OC)cc1)C2
InChIKey: XVCXTZSYZRZZHF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 618.71, ALogP 5, HBA 8, HBD 1, PSA 120.47, QED 0.24
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cccc(OC)c3)cc1)C2
InChIKey: DPUOBUZSPKPOCI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 588.68, ALogP 4.99, HBA 7, HBD 1, PSA 111.24, QED 0.26
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)cc1)C2
InChIKey: RSDZJFIZACEOJA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 634.75, ALogP 6.58, HBA 6, HBD 1, PSA 102.01, QED 0.18
Compound (SMILES): N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: VLENRKZVWUVYFG-HZFUHODCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 643.81, ALogP 2.72, HBA 7, HBD 3, PSA 152.79, QED 0.15
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2N2CCCC2)c1Cl
InChIKey: YLQKDPPGEQXFEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 389.29, ALogP 4.18, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2noc(C(C)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: BAQVETWQXJNVMC-GUTUVBHSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.93, ALogP 4.41, HBA 6, HBD 1, PSA 99.08, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: ZLXCOEKWZRBKGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 323.44, ALogP 3.5, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): Fc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: ZFKHQIZFZFIFOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.4, ALogP 3.63, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1
InChIKey: DLYKTYPCAAZRLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 307.44, ALogP 3.8, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: SJJKYRQEZVXZHG-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.45, ALogP 4.22, HBA 5, HBD 1, PSA 81.79, QED 0.7
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)C3CCCc4ccccc43)cc1)C2
InChIKey: DCZJGEJARRDOEK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 598.72, ALogP 5.86, HBA 6, HBD 1, PSA 102.01, QED 0.26
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3c(C)cc(C)cc3C)cc1)C2
InChIKey: ZQVPHYSSOIWBBW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells in presence of 10% human serum
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 600.74, ALogP 5.91, HBA 6, HBD 1, PSA 102.01, QED 0.24
Compound (SMILES): C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: IWOJWBTVEOHVDZ-BVSLBCMMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 567.72, ALogP 1.5, HBA 7, HBD 3, PSA 152.79, QED 0.21
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2N2CCC2)c1Cl
InChIKey: ODAGZNANNVQBHU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 375.26, ALogP 3.79, HBA 6, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: JTGDXZKJMAMXST-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VURVNYUMSCKMDC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: UALAMQRWRIVLLQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 452.58, ALogP 4.07, HBA 9, HBD 0, PSA 86.01, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: SWHQLBKIZOOTJD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.51, ALogP 4.62, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1
InChIKey: XZZVNLYLIJCASD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 525.66, ALogP 6.44, HBA 7, HBD 1, PSA 85.75, QED 0.28
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5cnc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: WFWTUJWPLXFJBT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 528.62, ALogP 4.5, HBA 10, HBD 2, PSA 137.55, QED 0.33
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)n4nccc34)C(=O)[C@H]12
InChIKey: DJOQHRLILDBUSE-MWABVPJASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.35, ALogP 1.65, HBA 6, HBD 0, PSA 87.7, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KLMMAKNMYZDQAM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 441.55, ALogP 3.73, HBA 5, HBD 1, PSA 92.51, QED 0.65
Compound (SMILES): Cc1ccccc1N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1
InChIKey: ZDMCPPODOFBLOM-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.55, ALogP 3.93, HBA 6, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CC#N)CCc1ccccc1
InChIKey: OEYBHIGZLOCAEO-FOIFJWKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 461.57, ALogP 2.87, HBA 8, HBD 2, PSA 131.74, QED 0.42
Compound (SMILES): Cc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: GNAFTHDBPJUMAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.63, ALogP 4.28, HBA 9, HBD 0, PSA 72.87, QED 0.32
Compound (SMILES): CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: LJDQESSYTJNKOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.75, ALogP 6.09, HBA 8, HBD 0, PSA 59.73, QED 0.19
Compound (SMILES): Cc1cc(-c2nc3cc4c(cc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIKey: PXMXBPLOQSHMBE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 518.65, ALogP 4.21, HBA 11, HBD 0, PSA 103.83, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)sc6cc5CC4)n3C)cccc2n1
InChIKey: MXYJVPGKILUPBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.72, ALogP 5.84, HBA 8, HBD 0, PSA 59.73, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6ncoc6cc5CC4)n3C)cccc2n1
InChIKey: HRBGKICNPOCYPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.63, ALogP 5.06, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(-c7cc(C)nn7C)oc6cc5CC4)n3C)cccc2n1
InChIKey: XBWBWCMBNYVAKR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 578.75, ALogP 5.77, HBA 10, HBD 0, PSA 90.69, QED 0.17
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](c2ccccc2)NC1=O
InChIKey: NSKATFCBBVEZFU-HXUWFJFHSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.48, ALogP 4.75, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@@H](c2ccccc2)NC1=O
InChIKey: NSKATFCBBVEZFU-FQEVSTJZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.48, ALogP 4.75, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3c4c(ccc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIKey: KHTUQDQSUXMHQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.65, ALogP 4.21, HBA 11, HBD 0, PSA 103.83, QED 0.23
Compound (SMILES): Nc1nc(O)nc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: QGFDTTHSJZPGML-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 543.63, ALogP 5.13, HBA 8, HBD 3, PSA 125.95, QED 0.28
Compound (SMILES): Nc1nc(N)c2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2n1
InChIKey: MMAPPCKCHYYOBX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 542.65, ALogP 5, HBA 8, HBD 3, PSA 131.74, QED 0.28
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: CRDOKQQUTKTJRC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 527.63, ALogP 5.42, HBA 7, HBD 2, PSA 105.72, QED 0.31
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@H]12
InChIKey: RMEGAJCBGZGRNA-GKUGFIGPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 326.36, ALogP 1.36, HBA 6, HBD 1, PSA 89.93, QED 0.8
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4nsnc34)C(=O)[C@H]12
InChIKey: DFSKMMSUPHINPX-HLASGMPESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.39, ALogP 2.01, HBA 7, HBD 0, PSA 96.18, QED 0.73
Compound (SMILES): COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)ccc1-c1cnco1
InChIKey: YAEJSSQGTYFDJH-BANKROOTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.39, ALogP 2.8, HBA 6, HBD 0, PSA 81.87, QED 0.78
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3c(N)ccc4ncsc34)C(=O)[C@H]12
InChIKey: WEVBOOVUWCNCML-HLASGMPESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.41, ALogP 2.33, HBA 6, HBD 1, PSA 85.52, QED 0.63
Compound (SMILES): Cn1c2cc([S+]([O-])CCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: DWFOFLKFBUTNBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.05, ALogP 4.83, HBA 6, HBD 2, PSA 97.63, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C(/C=C/c2ccccc2)CC#N)n1
InChIKey: HUUYOGBICCOZPQ-IHZJTGQXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.55, ALogP 2.95, HBA 8, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZPHXRUNWRGJFDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 518.01, ALogP 4.9, HBA 6, HBD 2, PSA 83.8, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C
InChIKey: DOTHXJXYLNKQOQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.53, ALogP 5.16, HBA 9, HBD 0, PSA 86.01, QED 0.18
Compound (SMILES): Cn1c2cc(CCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: WCRUEPKTOWQCQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.01, ALogP 5.66, HBA 5, HBD 2, PSA 74.57, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)C(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: HRUTWQCXFHLYSD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 602.63, ALogP 6.72, HBA 8, HBD 0, PSA 72.87, QED 0.12
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(c2ccccc2)NC1=O
InChIKey: NSKATFCBBVEZFU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.48, ALogP 4.75, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): c1cncc(OCC2(N3CCCC3)CC2)c1
InChIKey: QPENRCJYPWXVLK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.3, ALogP 2.09, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): Nc1nn(CCO)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: YRJDTLJIZXAPEA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 559.67, ALogP 4.82, HBA 8, HBD 3, PSA 117.99, QED 0.26
Compound (SMILES): Nc1nn(CCc2c[nH]cn2)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: YNXIBVROBVAXTR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 609.74, ALogP 5.79, HBA 8, HBD 3, PSA 126.44, QED 0.2
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3cnc(C#N)c(Cl)c3)C(=O)[C@H]12
InChIKey: VKOUOBLCMIKWHV-RJAIZQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 331.76, ALogP 2.05, HBA 5, HBD 0, PSA 83.29, QED 0.74
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]12
InChIKey: VOVQYDOLZWSMMJ-RJAIZQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.21, ALogP 3.44, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: FNRBOYWQWWHCDP-RJAIZQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.31, ALogP 3.06, HBA 5, HBD 0, PSA 89.75, QED 0.44
Compound (SMILES): Cn1c2cc(SCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: CKKMGSZIYBJNAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 520.05, ALogP 5.82, HBA 6, HBD 2, PSA 74.57, QED 0.19
Compound (SMILES): CN(C)CCCCc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O
InChIKey: ZFKVTUWRIGGMCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 475.98, ALogP 5.13, HBA 5, HBD 2, PSA 74.57, QED 0.3
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(/C=C/c1ccccc1)CC#N
InChIKey: RMNDMIMZDUFCHM-IHZJTGQXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.55, ALogP 2.95, HBA 8, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(C(C)CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: JURMKPGGUGOQIP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 605.61, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.19