lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](C[C@H](CCCc1ccccc1)C(=O)O)C(=O)O
InChIKey: WXUSMGPIDBQKHZ-RYUDHWBXSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity against Ionotropic glutamate receptor using [3H]- CGS-19755 displacement from rat forebrain preparations
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 265.31, ALogP 1.51, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIKey: PKKNCFPBAVZQJW-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.47, ALogP 6.27, HBA 6, HBD 2, PSA 98.95, QED 0.2
Compound (SMILES): O=C(O)c1cc(Br)ccc1Oc1cccc(F)c1CNc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIKey: IFRMQBHHGNSEOO-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 712.46, ALogP 9.05, HBA 5, HBD 2, PSA 65.04, QED 0.18
Compound (SMILES): N#CCOc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12
InChIKey: BOHXAYKDDYJNCL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.84, ALogP 5.96, HBA 5, HBD 1, PSA 75.37, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Oc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIKey: ZUSAIVYRNWWZKE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 555.43, ALogP 6.45, HBA 6, HBD 1, PSA 96.15, QED 0.21
Compound (SMILES): O=C(O)CCNc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1C(F)(F)F
InChIKey: GTJWSVIQRCGMJS-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.4, ALogP 4.85, HBA 6, HBD 2, PSA 98.95, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1N/N=C(/S)NCc1ccco1
InChIKey: YPEPVGSAMZZBGJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.49, ALogP 2.66, HBA 8, HBD 4, PSA 152.01, QED 0.13
Compound (SMILES): CSCCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: NXBZLFOYWHWZLN-OWXVKCJTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.55, ALogP 5.13, HBA 3, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): CSC(=O)C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: HEHYGLAJNXTTKQ-JFVSULSBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 360.52, ALogP 4.35, HBA 4, HBD 0, PSA 51.21, QED 0.73
Compound (SMILES): CSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: JKOMPAPOBLVXKS-ZHAWHOEGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.52, ALogP 4.74, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C(\S)NCc2ccccc2)c1
InChIKey: ZPAMATQOPXGWAN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.36, ALogP 3, HBA 4, HBD 3, PSA 79.56, QED 0.26
Compound (SMILES): S=C(NCc1ccccc1)NNc1ccccc1
InChIKey: BXIJDLFIMVLRQN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.36, ALogP 2.68, HBA 2, HBD 3, PSA 36.09, QED 0.58
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCI)C1CCC2=O
InChIKey: YFNOWJDURKUMMD-ZGIUJUBFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.32, ALogP 4.81, HBA 2, HBD 0, PSA 34.14, QED 0.36
Compound (SMILES): O=C(O)c1ccc(CNc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[N+](=O)[O-])cc1
InChIKey: PQHGGNCKZQMEJR-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.47, ALogP 4.65, HBA 7, HBD 2, PSA 111.84, QED 0.36
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSCF)C1CCC2=O
InChIKey: PHQXDOFMEVPXKC-ZHAWHOEGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.51, ALogP 5.04, HBA 3, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: QCOMDRLLHOXCTP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.5, ALogP 5.85, HBA 6, HBD 1, PSA 110.84, QED 0.24
Compound (SMILES): CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(N/N=C(/S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: YYDFGSYKLRWOQV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 627.84, ALogP 4.48, HBA 8, HBD 3, PSA 123.42, QED 0.07
Compound (SMILES): CSSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: BAYRAKQRVLHBKA-ZHAWHOEGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.59, ALogP 5.39, HBA 4, HBD 0, PSA 34.14, QED 0.37
Compound (SMILES): C=CSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: JOULMFUYVRNSJC-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.53, ALogP 5.25, HBA 3, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): O=C(O)C1CCN(c2cc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIKey: KYQSSJNBEZINDK-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 547.46, ALogP 4.66, HBA 7, HBD 1, PSA 103.05, QED 0.33
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIKey: CZXMIQXSDFBRTL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 532.78, ALogP 6.12, HBA 2, HBD 0, PSA 14.24, QED 0.24
Compound (SMILES): O=C(O)C1CCN(c2cc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIKey: VOLZXVLRAKRFAF-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 546.47, ALogP 5.26, HBA 6, HBD 1, PSA 90.16, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FPXPIEZPAXSELW-CYVLTUHYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for inhibition of glutamate-evoked (10 uM) [Ca2+] mobilization in mGluR1-alpha expressed-CHO cells.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.31, ALogP 2.65, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): C=CCN(CC=C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(CC=C)CC=C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: VYEUBUTUSWMBNI-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 556.8, ALogP 6.5, HBA 2, HBD 0, PSA 14.24, QED 0.11
Compound (SMILES): C#CSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: UYDMBIPEVBFZKB-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.52, ALogP 4.7, HBA 3, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): O=C(O)c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[N+](=O)[O-])cc1
InChIKey: SLZFPZKLQCZYDD-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.48, ALogP 5.25, HBA 6, HBD 2, PSA 98.95, QED 0.34
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSC3CC3)C1CCC2=O
InChIKey: KVBZDKAEXUSUQM-BVISAALYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.56, ALogP 5.27, HBA 3, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(/S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: OVYOUFPKIWPHIM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.54, ALogP 3.23, HBA 6, HBD 4, PSA 139.72, QED 0.14
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSSc3ccccc3)C1CCC2=O
InChIKey: NNVANFDERAUVNL-BDBAHPOVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.66, ALogP 6.82, HBA 4, HBD 0, PSA 34.14, QED 0.29
Compound (SMILES): O=C(O)C1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: BOKKOWLVBJNDPO-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 546.47, ALogP 5.26, HBA 6, HBD 1, PSA 90.16, QED 0.31
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1
InChIKey: OLCWFLWEHWLBTO-HSZRJFAPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of K-Ras (unknown origin) geranylgeranylation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): CN(C(=O)C12CC1/C(=N\O)c1ccccc1O2)c1ccccc1
InChIKey: OXCHNAWHIAXEFF-MNDPQUGUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for inhibition of glutamate-evoked (10 uM) [Ca2+] mobilization in mGluR1-alpha expressed-CHO cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.68, HBA 4, HBD 1, PSA 62.13, QED 0.69
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIKey: GXSDXKGIICWKIF-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 407.58, ALogP 4.41, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: DPASSLWFBPICMV-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): CN(CCc1ccccc1)CC[C@H]1CC[C@H](Nc2ncccn2)CC1
InChIKey: OMLKVBCFEFXJLV-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 338.5, ALogP 4.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: INRZBRHSRNSXKF-DZBITMGJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity against Endothelin A receptor expressed from bovine lung membrane preparation
Measurement: IC50 > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 2054.21
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: DQGIAGMDBFNOJS-XRNGKLPGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2004.15
Compound (SMILES): O=C(O)C1CCCN1c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1C(F)(F)F
InChIKey: DMWYIAZSRCQJQI-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 532.44, ALogP 5.01, HBA 6, HBD 1, PSA 90.16, QED 0.33
Compound (SMILES): C1=C(c2ccccc2)CCN(CC[C@H]2CC[C@H](Nc3ncccn3)CC2)C1
InChIKey: BDHDIEVXYUODTG-XYWHTSSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 362.52, ALogP 4.63, HBA 4, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): COc1cccc(CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: ALTWSNVETMTKSF-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 690.6, ALogP 8.07, HBA 8, HBD 2, PSA 117.41, QED 0.1
Compound (SMILES): O=C(O)c1ccc(CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)cc1
InChIKey: NTADDIGMHPXZNE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.48, ALogP 6.36, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): N[C@@H](C[C@H](CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: QMFKCYNELPKFIX-WMZOPIPTSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity against Ionotropic glutamate receptor using [3H]- CGS-19755 displacement from rat forebrain preparations
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 341.41, ALogP 3.1, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): NC(=O)c1ccc(N/N=C(/S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: MKNNVXBMTPOSRN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 421.48, ALogP 3.69, HBA 5, HBD 4, PSA 122.65, QED 0.15
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CUKROFJHIKPBQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.51, ALogP 3.42, HBA 10, HBD 3, PSA 169.54, QED 0.29
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YSKVVKBTAXRUQS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): O=C(O)C1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIKey: ICNFWCBAMYPYCH-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 546.47, ALogP 5.26, HBA 6, HBD 1, PSA 90.16, QED 0.31
Compound (SMILES): CC(=O)SCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: IHMMUJMBXWPHDJ-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.53, ALogP 4.66, HBA 4, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSc3ccccc3)C1CCC2=O
InChIKey: CVDBWXQIMAZHCH-BDBAHPOVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.59, ALogP 6.17, HBA 3, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: GXSDXKGIICWKIF-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 407.58, ALogP 4.41, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CCCN(CCC)CC[C@H]1CC[C@H](Nc2ncccn2)CC1
InChIKey: QOGRQXGQKOEKKF-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.48, ALogP 3.96, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCc4ccccc4C3)CC2)nc1
InChIKey: BEKYXSCBRPYPCE-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.48, ALogP 3.9, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): O=C(O)c1ccccc1N/N=C(\S)NCc1ccccc1
InChIKey: IECXDDIZDFLIDS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.79, HBA 3, HBD 4, PSA 73.72, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2)ccc1NC/C(S)=N\Cc1ccccc1
InChIKey: NFEYYZXNIXMHGZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.58, ALogP 4.01, HBA 6, HBD 3, PSA 113.7, QED 0.14
Compound (SMILES): NC/C=C(\CCl)C(=O)O
InChIKey: VAUYYPSVXBBKLK-DAFODLJHSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Compound was tested for the inhibitory effect against Gamma-amino-N-butyrate transaminase from pig brain
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 149.58, ALogP 0.19, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): NC/C=C(\CF)C(=O)O
InChIKey: YAOAKJZTKSOIOL-DAFODLJHSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Compound was tested for the inhibitory effect against Gamma-amino-N-butyrate transaminase from pig brain
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 133.12, ALogP -0.07, HBA 2, HBD 2, PSA 63.32, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GXDMHIOIHZQMCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MHDGNCOMJIVSOQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 442.36, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.44
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUAXAEHITYFYHE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 358-468
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.45, ALogP 4.18, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)cc(O)c12
InChIKey: HIYMWHBMOOSAEF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.37, ALogP 4.74, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(Cc3ccccc3)c(O)c(Cc3ccccc3)c(O)c12
InChIKey: HNIGGLXVHQTWRB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.49, ALogP 6.05, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): COc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: GWUJJNKHFAVIBE-WMZHIEFXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.51, ALogP 2.87, HBA 6, HBD 0, PSA 68.31, QED 0.63
Compound (SMILES): CCSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: WIBNXFJZSBZXAH-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.55, ALogP 5.13, HBA 3, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): CCC(=O)N(c1c(C)cccc1C)C1CCN(CCc2ccccc2)CC1
InChIKey: BEGGRFVHAVDBSM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 364.53, ALogP 4.75, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc(OC)c(OC)c3)nc2)cc1
InChIKey: BELMOGNPFBFMDN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 5.8, HBA 6, HBD 1, PSA 72.5, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: NARZOZMHJMTCGC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta (30% inhibition at 100 uM)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: YEIPENKZKGYLPU-IAGOWNOFSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.84, HBA 5, HBD 2, PSA 97.97, QED 0.56
Compound (SMILES): N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: YEIPENKZKGYLPU-DLBZAZTESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.84, HBA 5, HBD 2, PSA 97.97, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: DVNYHLLDVLCWNP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.32, ALogP 2.54, HBA 4, HBD 0, PSA 63.16, QED 0.54
Compound (SMILES): CCN(CC)N=O
InChIKey: WBNQDOYYEUMPFS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 102.14, ALogP 1.01, HBA 2, HBD 0, PSA 32.67, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: SKVXWRLCGMNGOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 507.64, ALogP 4.84, HBA 7, HBD 0, PSA 70.16, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: CWSACUXIWLPICP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 493.23, ALogP 6.54, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCO3
InChIKey: LEDYBEGWCAWDCY-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 395.48, ALogP 3.44, HBA 5, HBD 1, PSA 58.8, QED 0.62
Compound (SMILES): CC(=O)COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: KZJZHBQQXSOWHM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.77, ALogP 4.23, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): CO/N=C(\C)COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: CEJQEBNXQLDPJE-WSDLNYQXSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.81, ALogP 4.66, HBA 5, HBD 1, PSA 63.94, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)c1
InChIKey: FATPWUGVUTWOQJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.56, ALogP 5.9, HBA 5, HBD 2, PSA 96.8, QED 0.31
Compound (SMILES): CCc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
InChIKey: BIPSRDWDLVRJIU-UXBLZVDNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards retinoic acid receptor alpha was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 384.52, ALogP 6.52, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1c(F)cccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: AXPPZNGPLKJAFR-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): Nc1ccc(F)cc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: GMUXLQLWEFMPIT-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4cccnc4)CC3)CC2)nc1
InChIKey: SIDPGTZGVQNXLM-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.51, ALogP 3.05, HBA 6, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)nc1
InChIKey: YKCHNWKXANLFGS-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.51, ALogP 3.05, HBA 6, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): CCC(=O)N(c1ccccc1Cl)C1CCN(CCc2ccccc2)CC1
InChIKey: JPKVUHSMCMLOPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 370.92, ALogP 4.79, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N(C(=S)OCCOc2ccccc2)c2ccccc2)cc1
InChIKey: USQWCMZLROBUOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 5.02, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: DONDJKUIGHNFDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.46, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc(I)cc1
InChIKey: AJLSLCJZAADBOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 562.41, ALogP 4.6, HBA 6, HBD 0, PSA 66.92, QED 0.26
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RPJWXCWBXBWFCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.41, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): N#CCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: NNJPVFSJUDSFBJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 310.74, ALogP 4.16, HBA 4, HBD 1, PSA 66.14, QED 0.79
Compound (SMILES): CC1=C(CC(=O)O)c2cccc3cccc(c23)C1=O
InChIKey: YCZZTBZEHXEKHP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of bovine lens aldose reductase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 252.27, ALogP 3.28, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3)c1ccccc1
InChIKey: JJEUGQSNWGGUIG-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 392.57, ALogP 4.82, HBA 4, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Nc1cc(Br)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: SLARGICHHUPLQU-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.48, ALogP 5.17, HBA 5, HBD 1, PSA 49.57, QED 0.47
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: QMLGBYRNLNJRTM-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.72, ALogP 5.34, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): CC1(C)CCCC(c2ccc(C(C)(C)C)cc2)=C1/C=C/C#Cc1ccc(C(=O)O)cc1
InChIKey: IQKSCFUBGQSAHR-YRNVUSSQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards retinoic acid receptor alpha was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.57, ALogP 7.25, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): NC/C=C(\CO)C(=O)O
InChIKey: WKBUUQVJNJMSLU-DAFODLJHSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Compound was tested for the inhibitory effect against Gamma-amino-N-butyrate transaminase from pig brain
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 131.13, ALogP -1.05, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)C=C2/C=C/C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: UACAJGJFJAQPLY-FNORWQNLSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards retinoic acid receptor alpha was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.48, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XIIPOLLCNQAOCP-BZKKMFIFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity against Endothelin A receptor expressed from bovine lung membrane preparation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2043.19
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OFBYADRXCKVRII-AYGSKZBASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity against Endothelin A receptor expressed from bovine lung membrane preparation
Measurement: IC50 > 520 nM (pChEMBL 6.283999919891357)
Descriptors: MW 1914.03
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: WQZSVPCGCSOLCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 411.91, ALogP 5.37, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: MWPIAGIXDKLYME-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 885-1163
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 418.37, ALogP 2.64, HBA 10, HBD 2, PSA 133.63, QED 0.46
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIXNFXNDHJWAK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 470.42, ALogP 4.81, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BZTRALWFDUDZBD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 481.31, ALogP 4.55, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSC(F)F)C1CCC2=O
InChIKey: GZJOIBVGFZSLPQ-UABWJHLCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.5, ALogP 5.33, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSC#N)C1CCC2=O
InChIKey: RCUYUXXIFXLVMF-ZHAWHOEGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.5, ALogP 4.59, HBA 4, HBD 0, PSA 57.93, QED 0.42
Compound (SMILES): CCNC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: JSSVAHJXBGMKKR-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.65, ALogP 5.1, HBA 5, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc(N3CC(=O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIKey: DDLCZDROTNPYRC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.52, ALogP 5.15, HBA 7, HBD 1, PSA 89.57, QED 0.37
Compound (SMILES): OCc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(CO)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: BEGMVUPLXPKGDO-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.56, ALogP 3.13, HBA 2, HBD 2, PSA 48.22, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2
InChIKey: BFFZFBPUOMXAPD-NDEPHWFRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (Phosphodiesterase) from human corpus cavernosum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.95, ALogP 6.51, HBA 6, HBD 1, PSA 110.84, QED 0.21
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(C/C=C/C(=O)O)C(=O)O)cc1
InChIKey: WDOJJGTVMWUNBL-DUXPYHPUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity against dihydrofolate reductase(DHFR)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 466.46, ALogP 0.43, HBA 10, HBD 5, PSA 210.54, QED 0.27
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N(CCC(=O)O)CC(=O)O)cc1
InChIKey: VPFFNEJSNBDWAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity against dihydrofolate reductase(DHFR)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 454.45, ALogP 0.22, HBA 10, HBD 4, PSA 201.75, QED 0.34
Compound (SMILES): CC1(C)C=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(c2ccc(C(C)(C)C)cc2)=CC1
InChIKey: JVBZGDKQEREYMT-VQHVLOKHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards retinoic acid receptor alpha was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 410.56, ALogP 7.03, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: MYKVZRYMXGTARG-RWGFVQOJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 2020.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O
InChIKey: KGIJOOYOSFUGPC-JGKLHWIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.47, ALogP 5.19, HBA 2, HBD 2, PSA 57.53, QED 0.26
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WRFYJOIKSSTMGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 324-475
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.25, ALogP 4.22, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCc5c([nH]c6ccccc56)C4c4ccc5c(c4)CCO5)o3)cc2)CC1
InChIKey: ARCYCGRZVAVRJW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 586.69, ALogP 5.54, HBA 5, HBD 1, PSA 82.02, QED 0.3