lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: HITVJTYWBNSGGB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.98, ALogP 3, HBA 5, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1ccccc1
InChIKey: VPTICEKUNNOCJO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.41, ALogP 5.27, HBA 5, HBD 1, PSA 71.09, QED 0.34
Compound (SMILES): COc1ccc(N2C(=O)[C@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: WTRWFOXPPRLKFP-XNMGPUDCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@H]2C(=O)O)cc1
InChIKey: WTRWFOXPPRLKFP-BDYUSTAISA-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 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CC(c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: RZSBPLRKRSPMEQ-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 428.92, ALogP 3.99, HBA 6, HBD 2, PSA 111.11, QED 0.72
Compound (SMILES): CC(c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: QNCIPRUWKLMIFX-GWXPYHJSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 433.43, ALogP 4.26, HBA 6, HBD 1, PSA 99.08, QED 0.71
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3)n1)CCNCC2
InChIKey: ZUEGJLFXFLMUCB-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 273.77, ALogP 2.79, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2
InChIKey: SKILTOYZHWNFFT-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 285.37, ALogP 3.09, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DSCWBCYOOWFVSG-MPBPSAADSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.66, ALogP 3.55, HBA 5, HBD 4, PSA 115.89, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: CKMOMMWDPGJJAW-GSXCWMCISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by transactivation assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.42, ALogP 3.83, HBA 5, HBD 1, PSA 81.79, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)O
InChIKey: VHJXSWUPBIHUER-UHFFFAOYSA-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 345.44, ALogP 4.63, HBA 4, HBD 1, PSA 72.56, QED 0.64
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)COc3ccccc3)cc1)C2
InChIKey: ZQIMURZDOWNRFP-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 574.66, ALogP 4.82, HBA 7, HBD 1, PSA 111.24, QED 0.27
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cn3nccc3C)cc1)C2
InChIKey: IDYLGFGZVZEWRS-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 562.65, ALogP 3.95, HBA 8, HBD 1, PSA 119.83, QED 0.31
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-KCHLEUMXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 643.81, ALogP 2.72, HBA 7, HBD 3, PSA 152.79, QED 0.15
Compound (SMILES): Cn1c(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
InChIKey: YNTDJVDACAMARL-RSEQLOHWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 586.7, ALogP 1.34, HBA 7, HBD 4, PSA 166.51, QED 0.11
Compound (SMILES): Cc1ncccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: MEXLSXFKAINFGO-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 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 334.21, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1ccc(N2C(=O)[C@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-XNMGPUDCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2ccncc2)c1Cl
InChIKey: ABEAMHXQMMOZEL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)cc1
InChIKey: GLSSNBLKKWINSD-JDXGNMNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
InChIKey: QXZBMSIDSOZZHK-DOPDSADYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1619.88
Compound (SMILES): CC(c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: NZTRQHGFMLPOCY-DHYDJSQFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 379.46, ALogP 3.37, HBA 6, HBD 1, PSA 99.08, QED 0.85
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: NJMRZSKWGQAAIB-DVUKNSKVSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.64, ALogP 3.16, HBA 5, HBD 4, PSA 115.89, QED 0.39
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BASSZBBHUWOXEB-XENOMVGCSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.6, ALogP 3.28, HBA 5, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1OC
InChIKey: ARJGUVIAPHIKLE-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 265.29, ALogP 2.03, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1)C2
InChIKey: KMJMTGRDBYDENY-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 558.66, ALogP 4.99, HBA 6, HBD 1, PSA 102.01, QED 0.29
Compound (SMILES): NCCNc1cccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1
InChIKey: LPMRHUQKAWFYJW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta-mediated vimentin phosphorylation in human HL2 cells after 1 hr by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.83, ALogP 3.91, HBA 5, HBD 3, PSA 75.86, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro activity against trypsin was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): CCc1ccc(-c2c(-c3cnc(C)[nH]3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: HPOCEHFOBYUUJL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.85, ALogP 5.11, HBA 2, HBD 2, PSA 61.54, QED 0.53
Compound (SMILES): CCc1ccc(-c2c(-c3cnc(C)[nH]3)c(=O)[nH]c3ccc(C#N)cc23)cc1
InChIKey: CJOKUBRCAVWYRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 354.41, ALogP 4.33, HBA 3, HBD 2, PSA 85.33, QED 0.57
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1ccccn1
InChIKey: MUPVIGHETAMQEU-BDTNDASRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 493.61, ALogP 0.83, HBA 6, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: RFKDHOWUSOAINF-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2)c1Cl
InChIKey: RCIDIXQUENQDNI-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 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2ccccc2Oc2cccnc2)c1Cl
InChIKey: SJYHSTPOBFAJMD-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.28, ALogP 5.37, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): O=c1cccc2n1CC13CNCC21C3
InChIKey: BCKYGOTUAXRCJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR in IMR32 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 188.23, ALogP 0.09, HBA 3, HBD 1, PSA 34.03, QED 0.63
Compound (SMILES): CC(c1nc(-c2ccc(Br)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: ARUBVTIYLAAKSF-CWCYIFMKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.71, ALogP 5.38, HBA 4, HBD 1, PSA 64.94, QED 0.73
Compound (SMILES): CC(c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: NXANXASTLLXRLG-CWCYIFMKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.25, ALogP 5.27, HBA 4, HBD 1, PSA 64.94, QED 0.8
Compound (SMILES): CC(c1nc(-c2ccc(C(F)(F)F)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: GMYNLWIEEQKIPR-CWCYIFMKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 403.81, ALogP 5.64, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KEECVFSLFKSVBD-LRAXRWESSA-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 482.58, ALogP 2.89, HBA 5, HBD 4, PSA 127.17, QED 0.41
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: VXOIRRPDOYHHNF-ZWANYAMLSA-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 528.69, ALogP 5.05, HBA 4, HBD 3, PSA 89.87, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)/C(=N\O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: DDCFMVJIAYONGG-GXVXDJONSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha kinase phosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.68, ALogP 5.16, HBA 8, HBD 2, PSA 101.21, QED 0.18
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: ONQABYHFFGWLSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha kinase phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.57, ALogP 3.4, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccn1C
InChIKey: AZDLSQYZJKUEPP-ZCNNSNEGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 496.62, ALogP 0.17, HBA 7, HBD 5, PSA 158.23, QED 0.12
Compound (SMILES): Cc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1C
InChIKey: RATNEBASRULBQD-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.25, ALogP 4.8, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): COc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1OC
InChIKey: VCCUZLIEUUWQFL-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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 379.25, ALogP 4.2, HBA 6, HBD 1, PSA 61.2, QED 0.7
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-BDYUSTAISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): O=c1cccc2n1CC1CNCC21
InChIKey: CXOGMMQKRNROKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR in IMR32 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 176.22, ALogP 0.16, HBA 3, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIKey: HHKGHOHNMXZGJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.43, ALogP 3.97, HBA 6, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IMQAHVFRRYLBIP-BIPWTBDMSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 520.71, ALogP 5.39, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KTGGOPHGOVXURE-DKZPSNSASA-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 564.73, ALogP 5.82, HBA 4, HBD 3, PSA 89.87, QED 0.23
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2n1C
InChIKey: QMYCSIPHSWKVGL-ZDXQCDESSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 546.68, ALogP 1.33, HBA 7, HBD 5, PSA 158.23, QED 0.1
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1cc2ccccc2s1
InChIKey: KVEKZKVOVRZPMP-ZRBLBEILSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 548.71, ALogP 2.65, HBA 6, HBD 5, PSA 140.41, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: CQXQIZJTNNTUSP-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.29, ALogP 3.59, HBA 6, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CSc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: XBVDJYWBXRWSOA-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 365.29, ALogP 4.91, HBA 5, HBD 1, PSA 42.74, QED 0.65
Compound (SMILES): CCCC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1
InChIKey: YLCHGJNOKWJAIH-UKIBZPOASA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.53, ALogP 4.42, HBA 2, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: ANWQDTDDFMFRHN-LPJGFKLNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.9, ALogP 1.85, HBA 7, HBD 1, PSA 119.39, QED 0.8
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BNTCUBVESQBBRF-FGWBKXFVSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 564.73, ALogP 5.82, HBA 4, HBD 3, PSA 89.87, QED 0.23
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC1CCCC1
InChIKey: HBPYGOFQTUMLGW-GDNBJRDFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 24990 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.48, ALogP 3.9, HBA 5, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2)no1
InChIKey: AXLDZGGQAXSPAH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 395.42, ALogP 5.11, HBA 5, HBD 3, PSA 113.69, QED 0.55
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1OC1CCCC1
InChIKey: GVTNRLMROSXOEZ-ZROIWOOFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 335.45, ALogP 3.51, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCOc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: PNEILCJIFNKVOD-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 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.25, ALogP 4.58, HBA 5, HBD 1, PSA 51.97, QED 0.7
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1
InChIKey: WZHXVKWOVBWNIB-RHDGDCLCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to human NPY Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 3.64, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: MQBORCUJZLLNKH-XCBLFTOQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.45, ALogP 1.19, HBA 7, HBD 1, PSA 119.39, QED 0.83
Compound (SMILES): N#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: MIKJDYQBHVZYBY-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.49, ALogP 4.64, HBA 6, HBD 1, PSA 92.3, QED 0.45
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: GIPDHXNINYPYMG-YHCKDDSDSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 590.76, ALogP 6.33, HBA 4, HBD 3, PSA 89.87, QED 0.19
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1OC1CCCC1
InChIKey: JTTBHJZQWJXMQX-ZROIWOOFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.45, ALogP 3.51, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OC
InChIKey: MZLHVKLXPFHWBX-XFFZJAGNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 39810 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OCC
InChIKey: ATVVOJDARQFAJF-WQLSENKSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.41, ALogP 2.97, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccc(N4CCNCC4)c3)n2)c1
InChIKey: UGXVRWRXHWTSCU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta-mediated vimentin phosphorylation in human HL2 cells after 1 hr by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.87, ALogP 3.95, HBA 5, HBD 2, PSA 53.08, QED 0.73
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)NC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)NCCSSCCC(=O)NCCCCCCN(CCc2c[nH]c3ccccc23)Cc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: LFBXOZCBTKPDGX-LKUDQCMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of flag tagged HDAC3 in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1097.45
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-BDTNDASRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): COc1ccc(CNc2ncnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: NZWXRAADBLOHQL-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 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 349.22, ALogP 4.19, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): COCCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: RMNNCRGKNMWAII-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.54, ALogP 4.76, HBA 6, HBD 1, PSA 77.74, QED 0.32
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SRDVMFLKEOZHGC-BIPWTBDMSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 514.67, ALogP 4.66, HBA 4, HBD 3, PSA 89.87, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O
InChIKey: OJPHTSOMTCBSRQ-KGQOEIRESA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1O
InChIKey: OWXPWWRBBBGOLO-UITAMQMPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 28550 nM (pChEMBL 4.539999961853027)
Descriptors: MW 267.33, ALogP 1.89, HBA 5, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): Cc1nnc(NCc2cccnc2-c2ccsc2)n1-c1cccc(Cl)c1Cl
InChIKey: SMJNWZUHIGQMEW-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 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 416.34, ALogP 5.62, HBA 6, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2Oc2cccnc2)c1Cl
InChIKey: IUAINWKZJNBYDA-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 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: FIPGHEZHGRHZAG-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.22, ALogP 4.19, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): COc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1
InChIKey: NDEXJKLNXFESDA-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 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 349.22, ALogP 4.19, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): CC(C)c1cccc(CN2CCC(CCCC(=O)c3ncco3)CC2)c1
InChIKey: NFPIJCNXUVBLSI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 354.49, ALogP 5.06, HBA 4, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O
InChIKey: OJPHTSOMTCBSRQ-MBEBEXRASA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RMXKGIPQCLKWKR-MWYIXNDJSA-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.11, ALogP 5.76, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): O=Cc1ccc2c(c1)OCO2
InChIKey: SATCULPHIDQDRE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 150.13, ALogP 1.23, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QIDWLHXLGKPNAX-WLKPAHIHSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 590.76, ALogP 6.77, HBA 4, HBD 2, PSA 81.08, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@@H](CN1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: QNBNBZCNHHZCFZ-ZWKOTPCHSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.52, ALogP 0.93, HBA 4, HBD 5, PSA 120.26, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: WOLHGVQMGPTOEN-FCHUYYIVSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 656.77, ALogP -0.33, HBA 9, HBD 9, PSA 271.27, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: FFYWSDGJFSQDBD-FCHUYYIVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 672.84, ALogP 0.14, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2-c2ccsc2)c1Cl
InChIKey: NQJABPKGLMCHBX-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 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.31, ALogP 5.31, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2N2CCCC2)c1Cl
InChIKey: LZTKVXLGNNGLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP-induced ethidium uptake
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): Cc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: YTVHKELEXNLTAN-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.22, ALogP 4.49, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): Cc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1
InChIKey: YGUBSOHTOUBYGO-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 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 333.22, ALogP 4.49, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): Cc1ccc(CNc2ncnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: SMEDDRTWNSQIPY-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.22, ALogP 4.49, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2ccccc2)c1Cl
InChIKey: HYSZOHVKIGJZTP-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 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.2, ALogP 4.19, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNC3)cc1
InChIKey: BDSYYLWUXGKBCJ-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 319.38, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CNCCC3)cc1
InChIKey: BDJOTYIJPCMYCZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 3.91, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1
InChIKey: ZJVVIBCRAAVRJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.44, ALogP 4.27, HBA 5, HBD 1, PSA 72.17, QED 0.49
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: FPMPOFBEYSSYDQ-AUVZEZIHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cell homogenates using [14C]-AEA as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting method
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 383.53, ALogP 5.65, HBA 3, HBD 1, PSA 47.56, QED 0.29
Compound (SMILES): C[C@H]1CN(CCC(=O)N(CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: HLAFXCFCWUNESK-VYVPPWFUSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 528.69, ALogP 5.15, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LCVBLFZMVRHDCP-OMLWRBBXSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.67, ALogP 5.11, HBA 4, HBD 2, PSA 81.08, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)Cc1ccc(F)cc1)C(=O)N1CCCCC1
InChIKey: KMLBTGNKLNCZLC-SJORKVTESA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.51, ALogP 0.46, HBA 4, HBD 5, PSA 137.33, QED 0.23
Compound (SMILES): COc1cccc(/C=C2\SC(=S)NC2=O)c1
InChIKey: ZXBRDIMYFRPBGK-TWGQIWQCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nccs1
InChIKey: XPKIPPYWISUECU-RBUKOAKNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 622.78, ALogP -1.02, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2-c2ccsc2)c1Cl
InChIKey: PXEBQNDTKBRMDN-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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.31, ALogP 5.31, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2)c1Cl
InChIKey: DVGPNXPGQVVOPB-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.18, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1ncccc1CNc1nncn1-c1cccc(Cl)c1Cl
InChIKey: WWYGMQSTXVLVMT-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 334.21, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2cccnc2Oc2cccnc2)c1Cl
InChIKey: VVKLJSZJADKCFH-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 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): FC(F)(F)Oc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: LQTGIUCOAAUGKV-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 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.16, ALogP 5.22, HBA 5, HBD 1, PSA 51.97, QED 0.67
Compound (SMILES): Clc1cccc(-n2ncnc2Nc2ccccc2N2CCOCC2)c1Cl
InChIKey: OKCAONOFWVEBKA-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 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.27, ALogP 4.15, HBA 6, HBD 1, PSA 55.21, QED 0.73
Compound (SMILES): COc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: BMCXSUWZLWEQIW-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 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 335.19, ALogP 4.33, HBA 5, HBD 1, PSA 51.97, QED 0.77
Compound (SMILES): CCOc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: OACHEDWRAXZFKB-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 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.22, ALogP 4.72, HBA 5, HBD 1, PSA 51.97, QED 0.72
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCCNC3)cc1
InChIKey: AJBWPHMWHDLIKZ-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.41, ALogP 3.91, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC(C)Cc1nc2c(c(-c3ccc(F)cc3)n1)CNCC2
InChIKey: QRTRGDAIMCUVGH-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.37, ALogP 3.13, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)nc3c2CNCC3)cc1
InChIKey: LKGBTCMMESGPGL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.36, ALogP 3.6, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): C[C@H]1CN(CCC(=O)N(c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LZPSGESQYZAVOM-LAJKQIPCSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 500.64, ALogP 5.11, HBA 4, HBD 2, PSA 81.08, QED 0.43