lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)n(CCc2ccccc2F)c(-c2ccccc2O)n1
InChIKey: IITRZYOFELTAMW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.36, ALogP 3.31, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2)cc1)NC(=O)c1ccccc1
InChIKey: DJXASTXHZDJTTD-HKWRFOASSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 359.38, ALogP 4.33, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2F)cc1
InChIKey: LCIIRLMFWOLXDF-SFQUDFHCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C[C@H](N[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JRXRFOGCULVTMG-IZUGOAJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro agonist activity against Opioid receptor delta in mouse vas deferens
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 957.1, ALogP 1.24, HBA 12, HBD 12, PSA 308.23, QED 0.04
Compound (SMILES): C[C@H](N[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IPCFFDYBIXAVJM-NUDMNVKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro agonist activity against Opioid receptor delta in mouse vas deferens
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 935.1, ALogP -0.66, HBA 12, HBD 10, PSA 290.65, QED 0.04
Compound (SMILES): C[C@H](N[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CGGYDIXQLUAENH-DZEWBRAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro agonist activity against Opioid receptor delta in mouse vas deferens
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 957.1, ALogP 1.24, HBA 12, HBD 12, PSA 308.23, QED 0.04
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GPTLISQFNJWPRC-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 421.84, ALogP 0.71, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3ccc(C)cn3c2n1
InChIKey: NITPFGZFRBALRO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.35, ALogP 3.36, HBA 6, HBD 1, PSA 72.54, QED 0.63
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]2(CCN3CC2CC2)C1
InChIKey: JPQCJRFXGOOSTK-NSISKUIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.42, ALogP 1.86, HBA 5, HBD 3, PSA 81, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: RKLGZRTYSTXJRW-ZYLNGJIFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.56, ALogP 5.74, HBA 2, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)C1C5
InChIKey: MVNIBXTXVYCLEI-RFTKNZGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 412.49, ALogP 3.37, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OCc2ccccc2)c13
InChIKey: KAAZUTVTPBFNBZ-RYBCQHPNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.58, ALogP 4.68, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): O=C1C2CCCCC2N=C(c2ccccc2O)N1CCc1cccc(F)c1
InChIKey: ZUJOBRTTXXDEKQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.44, ALogP 3.92, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1
InChIKey: XYDXJWHVQSSPAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 449.42, ALogP 3.51, HBA 7, HBD 4, PSA 138.68, QED 0.37
Compound (SMILES): O=C(O)/C(=C/c1cncc(-c2ccccc2Cl)c1)NC(=O)c1ccccc1
InChIKey: AGXSHWSRDZAVDG-ODLFYWEKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.82, ALogP 4.26, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2[N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: INUPZCYXIGPGEM-JXAWBTAJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 404.38, ALogP 4.24, HBA 5, HBD 2, PSA 118.77, QED 0.35
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccccc2Cl)nc1Nc1ccc2[nH]cnc2c1
InChIKey: IDDWBHGWDFQKCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Oc1ccc(Br)cc1
InChIKey: ODTXXSYQUPRGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 450.22, ALogP 5.67, HBA 5, HBD 2, PSA 75.72, QED 0.42
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2C(F)(F)F)cc1)NC(=O)c1ccccc1
InChIKey: XLGSJYMVDCYFJB-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.38, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QRCZNZYFHZKQAP-UYRXBGFRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.84, ALogP 4.57, HBA 4, HBD 3, PSA 101.65, QED 0.41
Compound (SMILES): CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)cc2o1
InChIKey: FPBRNORXTMGALG-DWMPUDJYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 602.71, ALogP 2.98, HBA 10, HBD 3, PSA 152.46, QED 0.28
Compound (SMILES): Fc1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: WRJUSADCSAFPKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.36, ALogP 3.86, HBA 6, HBD 4, PSA 107.2, QED 0.39
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1cccc(Cl)c1
InChIKey: MNBOIXTXFSHBIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): CN(C)c1nc(NCC2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: UHHJLMKELWKRFM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 588.45, ALogP 4.87, HBA 7, HBD 1, PSA 87.66, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccc2O)n(CCc2cccc(F)c2)c(=O)c1C
InChIKey: FHWPMBMRZSDIGY-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 338.38, ALogP 3.61, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LDLDLDFYHFEBNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.63, ALogP 1.07, HBA 6, HBD 4, PSA 133.96, QED 0.25
Compound (SMILES): NC(=O)Cc1ccc(S(=O)(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIKey: VEJHISIWACLDDB-TZIWHRDSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 414.53, ALogP 1.09, HBA 5, HBD 2, PSA 105.39, QED 0.71
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-MVNQZMKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIKey: IPQDDDUPSPGGON-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.45, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.88
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3F)c2n1
InChIKey: FIZHCYGMIIQLNR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 377.3, ALogP 3.87, HBA 6, HBD 1, PSA 82.76, QED 0.55
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: YMRAFUPPFPFNJB-NPLMNSEMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 528.74, ALogP 5.89, HBA 5, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): Cc1nn(Cc2cccc(OP(=O)(O)O)c2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: SMDXSXGPYSEANZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.42, ALogP 3.24, HBA 8, HBD 2, PSA 131.84, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)cc1
InChIKey: LFNRSHPJKHNCCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 499.64, ALogP 1.16, HBA 7, HBD 4, PSA 143.19, QED 0.24
Compound (SMILES): CC[C@@H]1CN2C(=N1)N(CC)C(=O)c1[nH]c(Cc3ccccc3)nc12
InChIKey: ZXLMTXUISIXOAO-CYBMUJFWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 323.4, ALogP 2.43, HBA 4, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): N#Cc1cccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)c1
InChIKey: KQQPQAIVTLTOJA-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.45, ALogP 2.78, HBA 4, HBD 2, PSA 81.05, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: CVJIJXSIQBMJHS-OFPNUDFGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 347.46, ALogP 2.92, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CCN1C(=O)c2nc(CCc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: YTSSGMWNSXRNPE-AREMUKBSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 489.62, ALogP 4.98, HBA 5, HBD 0, PSA 53.73, QED 0.35
Compound (SMILES): CCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: HVDQYPSFEUUGDN-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 480.37, ALogP 3.66, HBA 6, HBD 1, PSA 73.96, QED 0.61
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1
InChIKey: HEFYJBZEIVFECQ-GDLZYMKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 589.73, ALogP 4.2, HBA 8, HBD 2, PSA 92.73, QED 0.26
Compound (SMILES): COCCCN1C(=O)CCc2ccc(OC[C@@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: HSXYVWHEMSHBBB-LJAQVGFWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 617.74, ALogP 4.38, HBA 8, HBD 1, PSA 98.8, QED 0.24
Compound (SMILES): COCCCN1C(=O)CCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: HSXYVWHEMSHBBB-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 617.74, ALogP 4.38, HBA 8, HBD 1, PSA 98.8, QED 0.24
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3ccccn3)n3nc(-c4ccccc4)cc3c12
InChIKey: KVDDNKXPTFTLQS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.5, ALogP 4.52, HBA 7, HBD 0, PSA 77.97, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(CCCCC(=O)O)n3nc(-c4ccccc4)cc3c12
InChIKey: SHUOUDPXEIPOQQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.53, ALogP 4.26, HBA 7, HBD 1, PSA 102.38, QED 0.34
Compound (SMILES): Cn1cncc1C(OCc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1ccc(C#N)cc1
InChIKey: PIYOLZSOKZLXNI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.98, ALogP 5.77, HBA 6, HBD 0, PSA 72.84, QED 0.3
Compound (SMILES): CC(=O)OC(c1ccc(C#N)cc1)c1cncn1Cc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: AEABDQQUYLQDMM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.99, ALogP 5.63, HBA 7, HBD 0, PSA 89.91, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cnccc1Oc1ccccc1
InChIKey: NDYNXABLRPQINW-ILBGXUMGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.42, ALogP 5.89, HBA 5, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: RUUQSUJGLZQRAV-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.45, ALogP 3.01, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CC(=O)N1N=C(c2ccccc2Br)CC1c1ccccc1
InChIKey: KRJJPYBZKWMWRE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 343.22, ALogP 4.15, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CC(=O)N1N=C(c2ccccc2C)CC1c1ccccc1
InChIKey: DAVBKIPPBDPBLE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 278.36, ALogP 3.69, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1
InChIKey: SFJHXFNZSVVYBJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 333.22, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CC(=O)N1N=C(c2c(F)cccc2F)CC1c1ccccc1
InChIKey: GEDBTUYVJOGJDA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.31, ALogP 3.66, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)C(C)C)cc1
InChIKey: SINPOXJGZCTVBI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.48, ALogP 4.74, HBA 5, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): CCN1C(=O)c2nc(Cl)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: BMHSVAISHUJTSU-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.92, ALogP 3.85, HBA 5, HBD 0, PSA 53.73, QED 0.63
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: KFPTXAUKYBTSEX-SENZLTECSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.49, ALogP 3.31, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3ccccc3)n3nc(-c4ccccc4)cc3c12
InChIKey: LFFVXCIQPOOMOV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.51, ALogP 5.13, HBA 6, HBD 0, PSA 65.08, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)ccn32)n(C)c1=O
InChIKey: XWYMISKALGRNPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 482.98, ALogP 1.56, HBA 10, HBD 1, PSA 92.7, QED 0.42
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3COCc3ccc(C#N)cc3)ccc21
InChIKey: WNSRXUXASWLVPX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.98, ALogP 5.69, HBA 6, HBD 0, PSA 72.84, QED 0.29
Compound (SMILES): CC(c1ccccc1)n1cnc2c(-c3ccco3)nc(N)nc21
InChIKey: FWPYDOWZSSHTGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 305.34, ALogP 3.28, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): O=C(NC1CC1c1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: VBZKKCQAHSFQIC-LIKPIUCQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 377.49, ALogP 3.37, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(N)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: VCTQLMMESGUDDR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 479.97, ALogP 5.02, HBA 6, HBD 1, PSA 89.63, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cncnc1
InChIKey: UNGUKDJPMYJLON-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.31, ALogP 3.49, HBA 5, HBD 1, PSA 67.35, QED 0.83
Compound (SMILES): CC(=O)C(=O)[C@@H](O)CO
InChIKey: UYTRITJAZOPLCZ-BYPYZUCNSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 132.12, ALogP -1.5, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCN1C(=O)c2c(nc(Br)n2Cc2ccc(OC)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: DWBPUEHZXWQUJX-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.39, ALogP 3.97, HBA 6, HBD 0, PSA 62.96, QED 0.52
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3c(c2)NCCC3)cc1
InChIKey: JXFXZCANEQOOHW-SANMLTNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 531.65, ALogP 4.42, HBA 7, HBD 2, PSA 81.29, QED 0.33
Compound (SMILES): O=C(Nc1nnc(S)s1)N(c1ccccc1)c1ccccc1
InChIKey: GBZPQUMYSAGSPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.42, ALogP 4.2, HBA 5, HBD 2, PSA 58.12, QED 0.56
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(CCC(=O)O)n3nc(-c4ccccc4)cc3c12
InChIKey: SFQRKJCQNRVGOJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.48, ALogP 3.48, HBA 7, HBD 1, PSA 102.38, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC(F)(F)F)cc1
InChIKey: KHOQTIOVNITGFA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.43, ALogP 5.04, HBA 5, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): CN1CCN(CC/N=C(\S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)CC1
InChIKey: YMPUVGYHUXGJOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 526.71, ALogP 0.76, HBA 7, HBD 4, PSA 137.2, QED 0.22
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(OC(F)(F)F)cc1
InChIKey: HDMBYSUMQPSELZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.33, ALogP 3.6, HBA 6, HBD 3, PSA 97.05, QED 0.66
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AOBWZNBPRXZQHR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.78, ALogP 3.27, HBA 7, HBD 3, PSA 130.96, QED 0.49
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3c[nH]c4ccccc34)CC2)[C@@H](c2ccccc2)C1
InChIKey: PXULGTAZSZWVHW-QRLJAKNQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.7, ALogP 6.1, HBA 3, HBD 2, PSA 59.57, QED 0.41
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3c(C)cccn3c2n1
InChIKey: QHVMOVUXRRBKHY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 320.35, ALogP 3.36, HBA 6, HBD 1, PSA 72.54, QED 0.63
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc(=O)c4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: MEWQRNOJALRNOU-GHQLXFMHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.7, ALogP 4.78, HBA 6, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: BSTJKGVHQLTINE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.33, ALogP 3.38, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1
InChIKey: QBZAPFWYAPXRGQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 314.77, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): COc1ccccc1Cn1cnc2c(-c3ccco3)nc(N)nc21
InChIKey: LLQZFSZFGIBWMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: FEUWMZLAKGHCOJ-LSCFUAHRSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 373.44, ALogP 0.96, HBA 9, HBD 3, PSA 119.31, QED 0.6
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3c(F)cccc3F)c2n1
InChIKey: YTWMJKSWSGCEPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 327.29, ALogP 3, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIKey: XOCXGISRYQTMMC-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 366.46, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.85
Compound (SMILES): O=C(Nc1cccc(F)c1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: SRERTUCRFYUTPW-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.43, ALogP 3.05, HBA 3, HBD 2, PSA 57.26, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: SDTJVIDGLJAXKM-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.33, ALogP 4.22, HBA 3, HBD 2, PSA 57.26, QED 0.8
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccn4)cc3c12
InChIKey: DCMPIIIJXBLSKW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.43, ALogP 3.17, HBA 7, HBD 0, PSA 77.97, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(SNc2nnc(S)s2)cc1
InChIKey: ULGBIZDBLCTEJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 286.36, ALogP 2.85, HBA 8, HBD 2, PSA 80.95, QED 0.39
Compound (SMILES): O=S(=O)(NO)NCc1ccccc1
InChIKey: GUMZTQSCCILYCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 202.24, ALogP 0, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=S(=O)(NO)NCc1ccc(-c2ccccc2)cc1
InChIKey: IWZRGGCMSSNHIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 278.33, ALogP 1.67, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Br)c1
InChIKey: SEJVDMDPLMFFQF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.23, ALogP 3.47, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): O=C(NC1CC1c1ccccc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: MBZWSAFWQQFKOG-LIKPIUCQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.5, ALogP 2.94, HBA 3, HBD 2, PSA 57.26, QED 0.84
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Br)cc1
InChIKey: RPYCUDHNQUMCME-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.32, ALogP 3.28, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ccc(Cl)cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: SJUQOLPRDNYNQN-HUROMRQRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 539.1, ALogP 5.67, HBA 5, HBD 1, PSA 61.08, QED 0.4
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1
InChIKey: VDDQGBFZTOSUKE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 376.84, ALogP 5.04, HBA 3, HBD 1, PSA 52.9, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)S(=O)OC2)cc1
InChIKey: WMYVGCNEKRXEJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against prostaglandin G/H synthase 2 in microsomal enzyme assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 2.65, HBA 4, HBD 0, PSA 60.44, QED 0.87
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ccc(F)cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: LBWYDRIRXZIEHB-HUROMRQRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 522.64, ALogP 5.15, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ccc(C(F)(F)F)cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: IXLAACMWTDRWNI-HUROMRQRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 572.65, ALogP 6.03, HBA 5, HBD 1, PSA 61.08, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Sc2ccccc2)cc1)OC1CN2CCC1CC2
InChIKey: JVJNYAAQZSRQDR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 354.48, ALogP 4.48, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC(=S)N1N=C(c2cc(F)ccc2F)CC1c1ccccc1
InChIKey: STTPVPFICZSMOW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.38, ALogP 4.46, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): CS(=O)(=O)N1N=C(c2cc(F)ccc2F)CC1c1ccccc1
InChIKey: RVTHWKPOARYEQF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.36, ALogP 3.08, HBA 3, HBD 0, PSA 49.74, QED 0.86
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3nnc4ccccn34)CC2)[C@@H](c2ccccc2)C1
InChIKey: JOALWEVNUULNIL-JIMJEQGWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.65, ALogP 4.27, HBA 6, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: JUFILDWSJBSFAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 561.87, ALogP 2.32, HBA 10, HBD 1, PSA 92.7, QED 0.36
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3c(F)cc(F)cc3F)c2n1
InChIKey: XSKSCOIXJWVHNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 345.28, ALogP 3.13, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(Cn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: SFODKQIDIFSVNS-WTNLLYQRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 514.71, ALogP 5.5, HBA 5, HBD 1, PSA 61.6, QED 0.43
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1c[nH]c2ccccc12
InChIKey: YWHAUAVPYNZOSF-NHCUHLMSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.46, ALogP 3, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CCOCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: GIUIAYFSIDPDLI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 (n=2-3)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.49, ALogP 4, HBA 7, HBD 0, PSA 74.31, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CN(C)C)cc1
InChIKey: MGTZDWCGGNOFGL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.5, ALogP 3.65, HBA 6, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)cc1
InChIKey: OEDPCKCFVPMFTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 471.59, ALogP 1.08, HBA 7, HBD 4, PSA 143.19, QED 0.28
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(F)c1
InChIKey: CABWYQQVHCAJAV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against human thymidylate synthase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.32, ALogP 2.84, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: UKEJLBZTQWWYAL-JWQCQUIFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.54, ALogP 4.7, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccc(OC)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: PZMNBCSJCBOSAY-RUZDIDTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 505.62, ALogP 4.79, HBA 6, HBD 0, PSA 62.96, QED 0.35
Compound (SMILES): CCN1C(=O)c2c(nc(Cl)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: SPBAQLOGLGHONM-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.92, ALogP 3.55, HBA 6, HBD 1, PSA 73.96, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1
InChIKey: KOHYTAVMZIACOL-NHCUHLMSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 6778 nM (pChEMBL 5.170000076293945)
Descriptors: MW 493.42, ALogP 4.11, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cn1ccnc1
InChIKey: MWELUASPVOJPIC-IAGOWNOFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 405.3, ALogP 3.36, HBA 5, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: PMTJTOSHJSYWNV-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.42, ALogP 3.34, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(Nc1ccc(F)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1
InChIKey: NJQPRLLGPWXPMV-RTBURBONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.41, ALogP 3.47, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1ccncc1C[C@@H]1[C@H](OC(=O)Nc2ccc(Br)cc2)C2CCN1CC2
InChIKey: HXHXBZRMEGASAO-UYAOXDASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.35, ALogP 4.11, HBA 5, HBD 1, PSA 63.69, QED 0.75