lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCC[C@@H](c2ccccc2)C1
InChIKey: BJGOULYFYANDMK-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIKey: SXCBTZZPBYWDRW-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 245.41, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc43)c(Cl)c2)cc1
InChIKey: VXGKJYAPPREUNL-VWLOTQADSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C)c2)C1
InChIKey: MMNXTTQJJITNJJ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C#Cc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIKey: PGAXGWGBGVJKJG-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 227.35, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(Br)c2)C1
InChIKey: YHPPFQXIQZIMOW-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.23, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(SC)c2)C1
InChIKey: DQQBAKJEWKQXPD-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 249.42, ALogP 4, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
InChIKey: HICLVBHTXPRGHR-OZBJMMHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.45, ALogP 1.82, HBA 4, HBD 3, PSA 86.79, QED 0.78
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(N)cc3)[C@@]2(C)O1
InChIKey: XGOPHIVBKUAMIV-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.66, ALogP 2.51, HBA 8, HBD 5, PSA 151.34, QED 0.29
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN3CCCCC3)[C@@]2(C)O1
InChIKey: SKSXASSXTOSPTG-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.68, ALogP 2.17, HBA 8, HBD 4, PSA 128.56, QED 0.4
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1
InChIKey: LZVVYZMWHNBABR-BJKOFHAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.53, ALogP 5.01, HBA 6, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): COc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DVAHOHVVLYMDAM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.63, ALogP 6.23, HBA 6, HBD 1, PSA 51.16, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN)[C@@]2(C)O1
InChIKey: FJXIZONPLCILLJ-LKMRROBQSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.56, ALogP 0.64, HBA 8, HBD 5, PSA 151.34, QED 0.39
Compound (SMILES): CCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: JMGZFNUKIOOZSN-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 337.36, ALogP 3.11, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
InChIKey: UVOFCKSSQUNXIZ-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 558.76, ALogP 3.51, HBA 6, HBD 4, PSA 120, QED 0.14
Compound (SMILES): CC1CCCC(C)N1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1
InChIKey: DGUGAVBTCOIQFE-ICNJSSKSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 491.65, ALogP 6.71, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(-c3ccsc3)c2)C1
InChIKey: WKZQYOGJYMCSPM-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 285.46, ALogP 5, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCOC)[C@@]2(C)O1
InChIKey: ABSVJDSEPWWKHF-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.58, ALogP 1.33, HBA 8, HBD 4, PSA 134.55, QED 0.35
Compound (SMILES): CC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)CC1
InChIKey: NJSJNSRAGFPCKF-WUFINQPMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCOC)[C@H](O)[C@@]2(C)O1
InChIKey: DHXAJBAYFHOCQQ-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 469.58, ALogP 1.33, HBA 8, HBD 4, PSA 134.55, QED 0.35
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(CC#N)c2)C1
InChIKey: RURTXDUFVIOALE-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 242.37, ALogP 3.34, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCNS(=O)(=O)N1CCOCC1)NO
InChIKey: RMDYHDHTWWNFHG-NOZRDPDXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 630.21, ALogP 1.91, HBA 7, HBD 5, PSA 166.17, QED 0.11
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCNC3CCCCCC3)cc2)c1
InChIKey: HAPHHDHJYACFIS-URLMMPGGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 491.65, ALogP 6.76, HBA 6, HBD 3, PSA 70.95, QED 0.25
Compound (SMILES): O=S(=O)(Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1)C(F)(F)F
InChIKey: GHZCAYNGRYIDPW-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 413.46, ALogP 4.34, HBA 4, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for the inhibition of plasmin
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CCCCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: WNRHDBRHLDZKPI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]-naloxone binding to mouse brain homogenate at 1 nM in the presence of 100 mM sodium
Measurement: ED50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.55, ALogP 5.46, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CCCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: DKEUDIJLBJIERV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]-naloxone binding to mouse brain homogenate at 1 nM in the presence of 100 mM sodium
Measurement: ED50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.53, ALogP 5.07, HBA 3, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCC(C)C)[C@@]2(C)O1
InChIKey: ZBKSQQJSQLPWBZ-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.6, ALogP 2.34, HBA 7, HBD 4, PSA 125.32, QED 0.47
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCC)[C@@]2(C)O1
InChIKey: VTPXFLGJFIPVMM-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.58, ALogP 2.09, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: CABPHYRAHPMSMC-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.57, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CCCN1CCCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: NSTMABOREYEUNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.43, ALogP 3.82, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCOCC3)cc2)c1
InChIKey: YHGHMFOYFUPMEB-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 465.57, ALogP 4.78, HBA 7, HBD 2, PSA 71.39, QED 0.54
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZMIPXYJMLBJAOL-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 547.45, ALogP 6.66, HBA 6, HBD 2, PSA 109.58, QED 0.21
Compound (SMILES): C#CCN(Cc1ccc2c(c1)C(=O)C[C@H](C)N2)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ASNNGSVNOWENFH-CISYCMJJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 477.52, ALogP 2.76, HBA 6, HBD 4, PSA 136.04, QED 0.38
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KBWXCDNLLSZCIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 541.06, ALogP 6.48, HBA 7, HBD 1, PSA 98.58, QED 0.2
Compound (SMILES): CCCCc1nn(-c2cccc(Cl)c2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OQFCGMYXNSPJFQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 541.06, ALogP 6.48, HBA 7, HBD 1, PSA 98.58, QED 0.2
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2C(=O)O
InChIKey: WBQWEXIOQUVCHG-RYSNWHEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 279.77, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-GHOZHQTGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: SUPYJIZPADRWLK-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 564.72, ALogP 2.74, HBA 9, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): CCCN1CCC[C@@H](c2ccccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: IQMKIUFAVWKRQY-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: APUHMFHZEQXENQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 513, ALogP 6, HBA 6, HBD 2, PSA 109.58, QED 0.25
Compound (SMILES): CCCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LHMXLPGCMOBAMC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 547.45, ALogP 6.66, HBA 6, HBD 2, PSA 109.58, QED 0.21
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(Oc2cc3ccccc3[nH]2)cc1
InChIKey: ZVNRWOLYWGGLNB-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 626.78, ALogP 9.13, HBA 4, HBD 4, PSA 120.88, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(Oc2cc3ccccc3[nH]2)cc1
InChIKey: ZVNRWOLYWGGLNB-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 626.78, ALogP 9.13, HBA 4, HBD 4, PSA 120.88, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: XHZMTTZICDAOHN-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: XHZMTTZICDAOHN-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: HADCYVFNVGINJC-RPBOFIJWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.62, ALogP 3.55, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): c1ccc([C@H]2C[C@@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-MNOVXSKESA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): c1ccc([C@@H]2C[C@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-WDEREUQCSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Predicted affinity for imidazoline receptor I2 by three field CoMFA model
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CCCCCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: ZTJJECSMGGPEFY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]naloxone binding to opioid receptor mu of mouse brain homogenate at 1 nM in the presence of 100 mM sodium; ED50=600-700 nM
Measurement: ED50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.58, ALogP 5.85, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: IAGBXLVADMVFOS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.12, ALogP 6.84, HBA 4, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): Oc1ccc([C@H]2Sc3c(ccc(O)c3F)O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YDQNHZBACNWIHI-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: NAULYXADLNIEES-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCCCc1nn(-c2cccc(Cl)c2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YLBHFBIPYGOZPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 547.45, ALogP 6.66, HBA 6, HBD 2, PSA 109.58, QED 0.21
Compound (SMILES): COc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc43)c(Cl)c2)c1
InChIKey: OYXSDPJBBYGUKY-VWLOTQADSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CN(C)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: RTQWWGKTAVZDQB-NOZRDPDXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 537.15, ALogP 4.09, HBA 5, HBD 4, PSA 110.77, QED 0.14
Compound (SMILES): C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: LWSMSVQQKULODQ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 226.32, ALogP 2.92, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): COc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: KLRFVKNLVPQVIN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Radiolabeling of ThT and Radioligand Binding Assay: Initial competitive binding studies using [3H]CG and synthetic Aβ(1-40) were conducted to determine if CG, ThS and ThT bound to the same site(s). It has been determined that ThS competed with [3H]CG for binding sites on Aβ(1-40), but ThT did not (see, e.g., FIG. 5). High specific activity [N-methyl-11C]BTA-1 (see Table 1) was then synthesized by methylation of BTA-0. Bindings studies were performed with [N-methyl-11C]BTA-1 and 200 nM Aβ(1-40) fibrils. The specific binding of [N-methyl-11C]BTA-1 was 70%. FIG. 5 (see the right panel) shows competition curves for Aβ sites by ThT, BTA-0, BTA-1, and BTA-2 using the [N-methyl-11C]BTA-1 binding assay. The Ki's were: 3.0±0.8 nM for BTA-2; 9.6±1.8 nM for BTA-1; 100±16 nM for BTA-0; and 1900±510 nM for ThT. Not only is the quaternary amine of ThT not necessary for binding to Aβ fibrils, it appears to decrease binding affinity as well.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 256.33, ALogP 3.55, HBA 4, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): Cc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: OEOPVJYUCSQVMJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 268.38, ALogP 4.34, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@](C)(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: NNARXJVWUPPZIP-UUWRZZSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 634.8, ALogP 5.85, HBA 7, HBD 0, PSA 113.3, QED 0.12
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(=O)(=O)N(C)C)c2)C1
InChIKey: KXDIYSZQVVAYOA-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 310.46, ALogP 2.53, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): c1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1
InChIKey: WNFJUFWSHLTWLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.46, ALogP 5.06, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(NS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: SWFXFUUQMZDQAK-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 350.41, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccc(O)cc1-c1ccccc1
InChIKey: KRNFPVYITPSSLI-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1cc(O)ccc1-c1ccccc1
InChIKey: MKRPOUZKVVZDGR-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Br)cc1C3O
InChIKey: KJDBORWRPHJLDO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 1858 nM (pChEMBL 5.730000019073486)
Descriptors: MW 356.26, ALogP 5.12, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CCCN1CCCC2c3nc(N)sc3CCC21
InChIKey: YZXHGMLAVBMVDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards dopamine receptor D1 in rat striatal membrane using [3H]-SCH- 23390
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.4, ALogP 2.63, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: MCWNRJVMXBUUPG-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: LSMURAIEDPUFAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 297.31, ALogP 3.9, HBA 5, HBD 1, PSA 81.19, QED 0.59
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: YGGFNZNCDVBJQV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 112.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 286.76, ALogP 4.64, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): Cn1c(O)nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: FGNYMMLWFUHMRU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 258.71, ALogP 3.6, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: TWZCFUMUHHRAON-ZERDJVMZSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 557.68, ALogP 3.5, HBA 8, HBD 3, PSA 131.39, QED 0.36
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OBJZIYFSENTWIJ-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 549.71, ALogP 3.83, HBA 8, HBD 3, PSA 131.39, QED 0.35
Compound (SMILES): CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
InChIKey: RIOXQFHNBCKOKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.32, ALogP 2.57, HBA 5, HBD 2, PSA 85.25, QED 0.85
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2cnsc2)ccc1C#N
InChIKey: LFOQFWMAMDUQMO-HXUWFJFHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 4.89, HBA 6, HBD 1, PSA 92.44, QED 0.54
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(N)c2)C1
InChIKey: JQISQMHONBYOCE-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 218.34, ALogP 2.86, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cccc1C3O
InChIKey: ALLLCXOCQPZSSG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.36, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(F)cc1C3O
InChIKey: ZLEPONVOGXLIIX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 295.36, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCNC(=O)/C=C/c1cccc(Br)c1
InChIKey: LDCXGZCEMNMWIL-VOTSOKGWSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Affinity On-target Cellular interaction: (Stable isotope uptake assay, MDCK cells) EUB0002537a SLC6A19
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 254.13, ALogP 2.6, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCC1
InChIKey: FQLSDZRDGGRNBU-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 221.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CCCN1CCC=C(c2csc(N)n2)C1
InChIKey: VJPANQWIZQHGMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 223.34, ALogP 2.22, HBA 4, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): CCCN1CC=C2c3nc(N)sc3CCC2C1
InChIKey: HORLZSNHMKBMKI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards dopamine receptor D1 in rat striatal membrane using [3H]-SCH- 23390
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.38, ALogP 2.4, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CN(C)CCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: AKBLTSXPRUVMOS-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against cloned mammalian dopamine autoreceptor (DA) D2 receptors expressed in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 271.41, ALogP 2.69, HBA 3, HBD 0, PSA 30.27, QED 0.82
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CIUOFTJZTOKFNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme.
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: YUHRAIOIGREIIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 553.57, ALogP 2.49, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2C)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: VSGAZLWPVDJAMV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 549.61, ALogP 2.66, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: TXIZDDIQCJLCAI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 514.54, ALogP 3.49, HBA 8, HBD 3, PSA 153.16, QED 0.24
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C
InChIKey: RNJZMSPKIZZLPD-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.56, ALogP 1.87, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)[C@H]1OC(C)=O
InChIKey: HHDUOSGLNRNKOV-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.6, ALogP 2.44, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: IURHJAMYHLDNBR-IRLDBZIGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 524.06, ALogP 3.31, HBA 6, HBD 4, PSA 133.83, QED 0.17
Compound (SMILES): O=N[O-].[Na+]
InChIKey: LPXPTNMVRIOKMN-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 47.01, ALogP 0.14, HBA 2, HBD 1, PSA 49.66, QED 0.31
Compound (SMILES): COc1ccc2sc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2n1
InChIKey: ZENQPOAIMJIBQI-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.57, ALogP 1.25, HBA 8, HBD 4, PSA 164.49, QED 0.23
Compound (SMILES): CCCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: RBAZQAAINJJBRX-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 242.37, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VMESQNHMLJLDOP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 546.55, ALogP 6.37, HBA 6, HBD 2, PSA 109.58, QED 0.22
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCO)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OPONMKGBDLZKIW-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.59, ALogP 1.25, HBA 9, HBD 4, PSA 151.62, QED 0.32
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(N)cc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: LMFLESJDFBQALN-ZERDJVMZSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.7, ALogP 3.08, HBA 9, HBD 4, PSA 157.41, QED 0.23
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccn3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: PSLUFJFHTBIXMW-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 558.67, ALogP 2.89, HBA 9, HBD 3, PSA 144.28, QED 0.35
Compound (SMILES): CCCCc1nn(-c2ccccc2C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JXROGJXBLOJTEK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 492.58, ALogP 5.66, HBA 6, HBD 2, PSA 109.58, QED 0.27
Compound (SMILES): CCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RJLFDNUPQRZLGJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 581.89, ALogP 7.31, HBA 6, HBD 2, PSA 109.58, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MNYXMYICRPOHBY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 551.61, ALogP 5.74, HBA 9, HBD 1, PSA 141.72, QED 0.12
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCCN1CCOCC1)NO
InChIKey: MWWSEQIBKWJTDA-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 579.18, ALogP 3.86, HBA 6, HBD 4, PSA 120, QED 0.13
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCN2CCOCC2)cc1
InChIKey: VGTPSCHBTJBJOQ-FTJBHMTQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 530.71, ALogP 2.73, HBA 6, HBD 4, PSA 120, QED 0.22