lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIKey: MCFYGOURGHBNOM-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 473.32, ALogP 4.03, HBA 5, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)NC(C)C)c1
InChIKey: UFPGLMGCSPXADG-YTEMWHBBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 472.56, ALogP 6.31, HBA 3, HBD 1, PSA 58.64, QED 0.24
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: HLZMYWLMBBLASX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.44, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1ccc(-c2c(-n3ccnc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1
InChIKey: QPTRWYFTUZRBMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase by deutirium oxide release
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 424.46, ALogP 5.23, HBA 6, HBD 0, PSA 66.49, QED 0.37
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(-n3cncn3)oc2c1
InChIKey: WZNPQKQCAFCUIE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase by deutirium oxide release
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 319.32, ALogP 3.05, HBA 6, HBD 0, PSA 70.15, QED 0.58
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccc(Cl)cc2)nc1
InChIKey: CNWFGERWDRNGCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.83, ALogP 4.29, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): O=C(O)c1ccc2cc3nc(-c4cccs4)c(-c4cccs4)nc3cc2c1
InChIKey: GXGUVSXXUOACEX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.47, ALogP 5.94, HBA 5, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): c1csc(-c2nc3cc4c(cc3nc2-c2cccs2)OCO4)c1
InChIKey: DGEYYBZFKCPFLE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 28490 nM (pChEMBL 4.539999961853027)
Descriptors: MW 338.41, ALogP 4.82, HBA 6, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): c1csc(-c2nc3cc4c(cc3nc2-c2cccs2)OCCO4)c1
InChIKey: FDQIIJAQLFKSSK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 23360 nM (pChEMBL 4.630000114440918)
Descriptors: MW 352.44, ALogP 4.86, HBA 6, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(Br)c2cc(O)ccc21
InChIKey: PMSRTLBMXMXKDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 317.14, ALogP 3.56, HBA 3, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(Br)=C(c1ccc(O)cc1)C2=O
InChIKey: PXUFURPKZREQCA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.17, ALogP 3.86, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1cc2nc3nc(-c4cccs4)c(-c4cccs4)nc3nc2cc1OC
InChIKey: VQHISCFWLKYXJY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS0
Assay: In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5''-[gamma-33P]-triphosphate
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 406.49, ALogP 5.05, HBA 8, HBD 0, PSA 70.02, QED 0.39
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2[C@@]2(O)OCC3=C2[C@@H](O)C[C@@H](C)[C@]3(C)CC1
InChIKey: QERBULPKWCHSBH-MHNXOXIHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor in human platelet
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 334.46, ALogP 3.09, HBA 4, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2cccs2)cc1OC
InChIKey: RMFZDAICXLQMRC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 364.43, ALogP 4.02, HBA 7, HBD 1, PSA 83.15, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2cccc(Br)c2)cc1
InChIKey: AYEKAYFYECOMKD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.31, ALogP 4.77, HBA 5, HBD 1, PSA 67.93, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c2ccccc12
InChIKey: XCGXAWJRNVHWAI-ZROIWOOFSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccc(-c3ccccc3)cc2)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: PCAPSCAFNCUGDE-HOPWYFMXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 6.471 nM (pChEMBL 8.1899995803833)
Descriptors: MW 542.57, ALogP 5.37, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: ZSJKSZUPBSMUPV-XJKSGNHDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.56, ALogP 2.41, HBA 6, HBD 1, PSA 108.89, QED 0.75
Compound (SMILES): O=C(O)Cc1cccc(OCCCc2ccccc2)c1
InChIKey: AQQYWANZJLPOEA-UHFFFAOYSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]NCS-382 (16 nM) from GHB receptor of rat cerebrocortical membranes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.33, ALogP 3.33, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CCSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)cc(O)c21
InChIKey: PYTBPTAGQGJJQW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.36, ALogP 3.62, HBA 5, HBD 3, PSA 77.76, QED 0.81
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: YBMIUFPRKJPNPB-JTQLQIEISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.72, ALogP 4.69, HBA 3, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: YBMIUFPRKJPNPB-SNVBAGLBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.72, ALogP 4.69, HBA 3, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): COCC(Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: UYKJQCWPHLLARX-BSOSBYQFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 358.44, ALogP 0.59, HBA 5, HBD 2, PSA 108.45, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3ccncc3)CC2)cc1
InChIKey: FCHSRCPWEMMVOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: ACPARYNPKYAYQD-VPUSJEBWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 534.7, ALogP 4.3, HBA 6, HBD 2, PSA 87.05, QED 0.32
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: RKNIENCDWXXRHQ-OFVILXPXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 579.52, ALogP 3.68, HBA 6, HBD 3, PSA 111.21, QED 0.29
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HCGUXPNJBCSZTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 387.24, ALogP 3.72, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.4, ALogP 3.83, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCN1c2ncc(CCOc3ccc4cc(C(=O)O)ccc4c3)cc2C(=O)N(C)c2cccnc21
InChIKey: OHOITFWQLUWNNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.51, ALogP 4.7, HBA 6, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): O=C(O)C1(Cc2ccccc2)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: YPBFUAJSFFYEOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.9, ALogP 6.09, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ncccn2)CC1
InChIKey: YNKFXGPBJSWKHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.45, ALogP 0.73, HBA 7, HBD 0, PSA 78.87, QED 0.41
Compound (SMILES): CN1[C@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-GKQVGWSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(P(=O)(OC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: RTKNMWBYPISZDZ-SIHBAMTISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 2.028 nM (pChEMBL 8.6899995803833)
Descriptors: MW 376.35, ALogP 2.09, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CCN1c2ncc(CCOc3ccc(CC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: YSFAVCPHKVFXBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 446.51, ALogP 3.78, HBA 6, HBD 1, PSA 95.86, QED 0.59
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1
InChIKey: FCBSMBVOWOVEBM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 440.41, ALogP 4.64, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: IBUXWZOBVVWCHD-GFTAOQHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 0.5998 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.44, ALogP 3.66, HBA 6, HBD 2, PSA 100.99, QED 0.32
Compound (SMILES): CN(C)c1ccc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YYFWMWSMLYGHCD-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescent ligand from binding domain of progesterone receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 508.86, ALogP 5.91, HBA 4, HBD 0, PSA 52.98, QED 0.43
Compound (SMILES): Nc1ncnc2nc(-c3cccs3)c(Cc3cccc(Br)c3)cc12
InChIKey: UIERGJMSJNOJMO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 397.3, ALogP 4.69, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: VYOKUVBOFVFIRJ-MZQXSQAVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.44, ALogP 1.73, HBA 4, HBD 2, PSA 99.22, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: HLMWNBIZKQIDFC-BDYUSTAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.77, ALogP 4.77, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: XQUSEXYSIGIEBX-VQIMIIECSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.48, ALogP 1.73, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin 2 expressed in CHO cells by FLIPR
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3cc4ccccc4o3)C2)cc1
InChIKey: IAWAYLJQCFJZPW-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.54, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1Cl
InChIKey: PELCFGQEDIJWEL-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.74, ALogP 3.78, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)N(O)c3ccccc32)[nH]1
InChIKey: VNNPEFKMPZGHCX-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.29, ALogP 2.91, HBA 2, HBD 2, PSA 56.33, QED 0.61
Compound (SMILES): CC(C)(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: HPYIQQQHHIUWKI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): CN1[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-IMWRMMLDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1[C@@H](CCc2ccc3ccccc3c2)CCC[C@H]1CCc1ccc2ccccc2c1
InChIKey: XGQNKIJPKQPFJG-RNPORBBMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): CCOCCOc1ccc(P(=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-UBIBJYAGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 14.19 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LLFJCZNNBGYDOU-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.56, ALogP 1.83, HBA 5, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c1.O=C(O)C(F)(F)F
InChIKey: CCGDOCKVERMDIH-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.44, ALogP 3.65, HBA 2, HBD 2, PSA 62.12, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: ZHQOLPARHMJYHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.48, ALogP 1.56, HBA 6, HBD 0, PSA 62.32, QED 0.54
Compound (SMILES): CCC[C@H](OCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: DXAZLKAOWFRAEW-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 318.8, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2Br)CC1
InChIKey: UFMHEEILJBSYAZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.32, ALogP 5.45, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2Cc2ccccc2)cc1
InChIKey: YLEOEWIGCWPIKB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 355.45, ALogP 3.93, HBA 5, HBD 1, PSA 67.93, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CCN(Cc3ccc(OCCCN(C)C)cc3)C2)cc1C
InChIKey: PTCAYGMRJWVQQR-QHCPKHFHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 409.57, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): N#Cc1ccc[n+](N2CCN(C(=O)C[C@H](N)C(=O)N3CCC[C@H]3C#N)CC2)c1
InChIKey: NIDVIGBTBOHQNL-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 382.45, ALogP -1.14, HBA 6, HBD 1, PSA 121.34, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1OC
InChIKey: RBSTZISGRSENBQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 401.47, ALogP 4.02, HBA 7, HBD 1, PSA 86.39, QED 0.54
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BHRJTBRTTVQRNI-XLIONFOSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: SEGOHOHUUXEXJV-BDYUSTAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 509.7, ALogP 3.94, HBA 5, HBD 3, PSA 85.94, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: CNVZZZPLGYMSFV-NVQXNPDNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 549.54, ALogP 4.47, HBA 5, HBD 2, PSA 73.91, QED 0.38
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccco3)C2)cc1
InChIKey: GCVRPLNLONKMEL-SFHVURJKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 2.61, HBA 5, HBD 1, PSA 57.95, QED 0.69
Compound (SMILES): CCOP(=O)(c1cccc(F)c1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: KADFIIKJGHEHDF-SIHBAMTISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 80.17 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCC/C(=C\[C@@H](N)C(=O)O)CP(=O)(O)O
InChIKey: ZEFQYTSQDVUMEU-PTYLAXBQSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of [3H]Glu binding to rat N-methyl-D-aspartic acid receptor 2A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 237.19, ALogP 0.3, HBA 3, HBD 4, PSA 120.85, QED 0.39
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(C)cc(C)cc3C)cc2)C(=O)NC(C)C)c1
InChIKey: LBPCUBHNZXDZAZ-YXLFCKQPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 496.65, ALogP 7.09, HBA 3, HBD 1, PSA 58.64, QED 0.21
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-RASLGIBBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@H](CCc2ccccc2)CC=C[C@@H]1CCc1ccccc1
InChIKey: GJJYZRACNSYYMB-YADHBBJMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.47, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2ccc(O)cc21
InChIKey: VLWGJOKKTBWWGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.34, ALogP 4.25, HBA 3, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): COc1cc(O)cc2c1C(Br)=C(c1ccc(O)cc1)C2=O
InChIKey: RXQOXDZTHWVXLL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.16, ALogP 3.57, HBA 4, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc4ccccc4c3)C2)cc1
InChIKey: FADFRYSUFZCBAP-VWLOTQADSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 4.17, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: GMHWKQWECFOZFE-UPVQGACJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 484.64, ALogP 3.15, HBA 6, HBD 2, PSA 87.05, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2CCCc2ccccc2)cc1
InChIKey: XICUWRCHWQOBNS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.5, ALogP 4.52, HBA 5, HBD 1, PSA 67.93, QED 0.53
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1
InChIKey: NSUOPMMMYGVQCS-MHZLTWQESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 457.62, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1nccc2ccccc12
InChIKey: FYWJICYTASRDFO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 511.5, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: RFTFWKNANMTQDF-AHKZPQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 507.66, ALogP 2.97, HBA 5, HBD 2, PSA 89.95, QED 0.44
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: NNOYJUNBGWLDGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 442.52, ALogP 4.48, HBA 6, HBD 2, PSA 89.27, QED 0.42
Compound (SMILES): O=S(=O)(NCCCCCCNc1nsc2nccn12)c1ccccc1
InChIKey: DLEKJUIULJOQGD-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: In vitro inhibitory concentration of compound against factor XIIIa
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.51, ALogP 2.74, HBA 7, HBD 2, PSA 88.39, QED 0.53
Compound (SMILES): CC(C)CN1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1
InChIKey: REKGBSFMGZYROU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 520.7, ALogP 5.1, HBA 7, HBD 2, PSA 109.9, QED 0.35
Compound (SMILES): CN(C(=O)Cc1ccc(CN)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: IUANQSFTMZCPED-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CC(=O)NCc1ccccc1CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KFPQECFVMBROQX-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2Cl)CC1
InChIKey: ZRGWHBRSFHFTGO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 369.87, ALogP 5.35, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)C(C)C)c1
InChIKey: FDARBBPLFIYOQU-NTCAYCPXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 497.51, ALogP 6.63, HBA 4, HBD 0, PSA 55.84, QED 0.26
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccccc2Br)C(=O)C2CCCCC2)c1
InChIKey: MRGVJQRTLAMJHG-CCEZHUSRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.38, ALogP 5.75, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: VLQTUNDJHLEFEQ-KGENOOAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.65, ALogP 6.72, HBA 4, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: NSDXCKRTYBTHDR-FFOBMVCGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 509.65, ALogP 7.17, HBA 4, HBD 0, PSA 55.84, QED 0.17
Compound (SMILES): CC(C)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: JOFZMNARNCNDSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.49, ALogP 1.77, HBA 8, HBD 4, PSA 134.92, QED 0.54
Compound (SMILES): CCN(CC)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: CTJYYLTWEXEOHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.57, ALogP 1.87, HBA 8, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): Fc1cccc2c1CC1CNCC2C1
InChIKey: LUECZUZBDUKVMO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 191.25, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)NC(C)C)c1
InChIKey: MMGAOKYGSXKOTL-QESAQRRWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 478.59, ALogP 5.35, HBA 5, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: IZAGZRSWYLRMQO-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.52, ALogP 4.7, HBA 3, HBD 1, PSA 51.26, QED 0.72
Compound (SMILES): O=C(NCC1CCCN(C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2ncccc2c1
InChIKey: LISDALNKNJFZIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand 
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 539.51, ALogP 5.22, HBA 4, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cc1c(C2CCN(C)CC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BXVHRQQDZGGVGS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.45, ALogP 5, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): N#Cc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@@H]2C3)c1
InChIKey: KJGRXEJUJKUECU-POHGFMBCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1
InChIKey: DBMWKWBOQVTUTN-XTEPFMGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 5653 nM (pChEMBL 5.25)
Descriptors: MW 521.68, ALogP 3.28, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1
InChIKey: KDISRIDUUZPGPA-LGMDPLHJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 333.34, ALogP 3.8, HBA 3, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2cccs2)cc1
InChIKey: WKNDFOXQMZFDQX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 318.41, ALogP 4.31, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CCSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21
InChIKey: YLPDFBMVGAQVIZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 298.36, ALogP 3.92, HBA 4, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O
InChIKey: XTJZQNUILYKCRX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.21, ALogP 0.02, HBA 4, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2cccc(Br)c2)C(=O)C2CCCCC2)c1
InChIKey: RRDASYGLIJJZGT-BUHFOSPRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.38, ALogP 5.75, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC)C(=O)C2CCCCC2)c1
InChIKey: NNYZIUNKSVVRST-GTLAIDDRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.67, ALogP 6.35, HBA 6, HBD 0, PSA 82.14, QED 0.28
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OCc2ccccc2)C(=O)C2CCCCC2)c1
InChIKey: FZMGGPXCQHZIOM-WDAKLKSISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 609.76, ALogP 7.92, HBA 6, HBD 0, PSA 82.14, QED 0.16
Compound (SMILES): CCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21.O=C(O)C(F)(F)F
InChIKey: WCYBHJXEZCVKQY-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.52, ALogP 4.45, HBA 3, HBD 1, PSA 51.26, QED 0.73
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(C(C)(C)C)cc2)C(=O)C2CCCCC2)c1
InChIKey: OHNQSPLCHVWSRT-OBGWFSINSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.59, ALogP 6.28, HBA 3, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(SC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: FSZOTYYSBDOMCQ-DEDYPNTBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.68, ALogP 7.38, HBA 4, HBD 0, PSA 46.61, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: INGVNDTUNOZHOP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 501.59, ALogP 2.71, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)ccc3OC)cc2)C(=O)C2CCCCC2)c1
InChIKey: PQYDSVYWAPMULA-QGOAFFKASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 518.05, ALogP 7.32, HBA 4, HBD 0, PSA 55.84, QED 0.23
Compound (SMILES): CCNc1nc(NCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QZUJNXVZDRTBOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 351.44, ALogP 0.99, HBA 8, HBD 4, PSA 134.92, QED 0.55
Compound (SMILES): CCCCCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: GNSCBFOBUWTCHE-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.6, ALogP 5.7, HBA 3, HBD 1, PSA 51.26, QED 0.48
Compound (SMILES): CC1CN(Cc2ccc(Cl)c(Cl)c2)CCC1N1CCCC(CNC(=O)c2ccc3ncccc3c2)C1
InChIKey: RPJZHDKOKSGFON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand 
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 525.52, ALogP 5.89, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(Cl)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: ZNYOKGIMXCXUME-ZMUVCXEASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 514.07, ALogP 7.81, HBA 3, HBD 0, PSA 46.61, QED 0.18
Compound (SMILES): NC1(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)CC1
InChIKey: OFYWGGCVRKLCES-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 390.51, ALogP 4.55, HBA 3, HBD 2, PSA 57.94, QED 0.67
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(OC(F)(F)F)cc3)[nH]2)CC1
InChIKey: OEGDRECUNBAIHX-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.43, ALogP 5.45, HBA 3, HBD 1, PSA 41.15, QED 0.63
Compound (SMILES): NCCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21
InChIKey: YFFJFNNXJFVMIK-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 490, ALogP 3.36, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)o2)CC1
InChIKey: SEUSQHGEXNTGPG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 336.41, ALogP 4.96, HBA 3, HBD 0, PSA 29.27, QED 0.68
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@H]2[C@@]2(O)OCC3=C2CC[C@@H](C)[C@]3(C)CC1
InChIKey: OGWUAOXLICPHRC-MOWSLRDCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor in human platelet
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 318.46, ALogP 4.12, HBA 3, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: SZJRQDUCFNDXRI-XJKSGNHDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.53, ALogP 2.02, HBA 6, HBD 1, PSA 108.89, QED 0.74
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(-n3ccnc3)oc2c1
InChIKey: XDJIKPUCOXIQTJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase by deutirium oxide release
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 318.33, ALogP 3.65, HBA 5, HBD 0, PSA 57.26, QED 0.58
Compound (SMILES): CC1(c2ccc(OCc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: LAHYEFDNWASMJY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 1.89, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): Fc1ccc2c(c1)CC1CNCC2C1
InChIKey: PSHDKMKDEJGTHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 191.25, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)CC1CNCC2C1
InChIKey: SUAOTTUOTKDAFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 231.29, ALogP 1.72, HBA 3, HBD 1, PSA 38.33, QED 0.75