lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N(CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: JXKNVASLVHCEQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 2282 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.33, ALogP 3.61, HBA 6, HBD 1, PSA 74.25, QED 0.57
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC#N)cc1OC2(C)C
InChIKey: NRYDKTYSKCVXEI-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 367.53, ALogP 6.36, HBA 3, HBD 1, PSA 53.25, QED 0.49
Compound (SMILES): Cn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c(C(F)(F)F)c3C(F)(F)F)ccc21
InChIKey: QCABIGRYALYSAQ-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(3-10)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.53, ALogP 6.7, HBA 4, HBD 1, PSA 62.54, QED 0.28
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F
InChIKey: SVJJYZFYKBOVBA-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(2-8)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 533.49, ALogP 6.22, HBA 4, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): Oc1nc2cc(N=C=S)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIKey: OCUAUPYUQHXORS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.43, ALogP 5.84, HBA 6, HBD 2, PSA 74.94, QED 0.34
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: PCRKFWDIMUJRAW-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 384.24, ALogP 4.05, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YLEQMGZZMCJKCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 469.2, ALogP -0.24, HBA 12, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): Nc1nc(=O)n([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1F
InChIKey: WIEOLFZNMKSGEX-NTSWFWBYSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Binding affinity to human DNA polymerase gamma assessed as dissociation constant
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 487.19, ALogP -0.1, HBA 12, HBD 5, PSA 229.96, QED 0.3
Compound (SMILES): CNC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: YEWRWUULGQJYFI-JTQLQIEISA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 261.32, ALogP 1.13, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(NC1CC1)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: YYBSJXRHPDSHKX-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 287.36, ALogP 1.66, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CCCNC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: MGTDHASWIXDBRS-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 289.38, ALogP 1.91, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1CCO
InChIKey: UNEFAEQTOYZREV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.94, ALogP 4.44, HBA 3, HBD 1, PSA 26.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: FDUMSXVQMHLSOY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 400.97, ALogP 5.86, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): O=C(CCl)Nc1ccc2c(O)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1
InChIKey: IRBFMKXALXRYAJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 420.85, ALogP 5.28, HBA 5, HBD 3, PSA 91.68, QED 0.38
Compound (SMILES): O=C(CCl)Nc1ccc2c(OC(=O)CCl)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1
InChIKey: SKKHRXPCDOFUBF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.33, ALogP 5.72, HBA 6, HBD 2, PSA 97.75, QED 0.25
Compound (SMILES): C=CCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: KTKUAYMPXCTFCI-ZHACJKMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 322.37, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): O=C(O)CCCn1nc2c(cc1=O)CCc1ccccc1-2
InChIKey: VVAVJLRPHPAQLH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Evaluated for inhibition of Aldehyde reductase 1
Measurement: IC50 = 92600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 284.31, ALogP 1.87, HBA 4, HBD 1, PSA 72.19, QED 0.93
Compound (SMILES): CC(C)C(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: MRHCVLSMVRDSOU-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 274.36, ALogP 1.97, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): N=C(N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: JWNJPEKBZMEXIU-ONTIZHBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.65, ALogP 0.19, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): C=C[S+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: UIYHGNBEHXNFBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.25, ALogP 3.78, HBA 5, HBD 1, PSA 73.76, QED 0.7
Compound (SMILES): CCOC(=O)C(CCc1cccc(C(=N)N)c1)Cn1cnc2cc(C(=N)N)ccc21
InChIKey: VOHUAWPHONBNQL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): O=C(/C=C/Cl)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: MNRDWWUGMJRIIM-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.65, ALogP 4.22, HBA 5, HBD 2, PSA 79.8, QED 0.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: DFZMWWCBMPCKFD-DTLHCQOUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1218.63
Compound (SMILES): C=CS(=O)(=O)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: BNVCHCSZEJOIPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.25, ALogP 3.45, HBA 6, HBD 1, PSA 84.84, QED 0.73
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YWMYHDFGDRTCPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 2, PSA 84.76, QED 0.32
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: RZNUGBGSZGDVAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 369.43, ALogP 3.63, HBA 4, HBD 3, PSA 96.79, QED 0.37
Compound (SMILES): N=C(N)c1ccc2cnn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIKey: KYJKSMUHODGKFS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 449.5, ALogP 1.67, HBA 7, HBD 4, PSA 169.84, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)nc2)n1
InChIKey: OHDSMQQIKBOXTD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 448.51, ALogP 2.72, HBA 7, HBD 3, PSA 145.99, QED 0.43
Compound (SMILES): CCCCN(CC)CCOc1cccc2ccccc12
InChIKey: XMDYQOORAKWOMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.4, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CN(CCOc1cccc2ccccc12)Cc1ccccc1
InChIKey: PYOZLIGGCNJDPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 291.39, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCN(C)CCOc1cccc2ccccc12
InChIKey: NNOQKMUYNWQAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 243.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)NCCCOc1cccc2ccccc12
InChIKey: GWFGPUOJJHYUTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 243.35, ALogP 3.61, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: WRTPYCJAQSNXRR-OWCLPIDISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.48, ALogP 2.49, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza B virus.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBKVFILBBVLVQS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 335.19, ALogP 3.29, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=C(NC1CCc2ccccc2NC1=O)c1ccc(Cl)c(Cl)c1
InChIKey: PJEBWHWSDWSNLZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 349.22, ALogP 3.68, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccs3)n2C)n(C)c1=O
InChIKey: LIZGIRQLRNBWRC-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.38, ALogP 1.3, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCO4)n2C)n(C)c1=O
InChIKey: FTJJULSNSARIRX-SOFGYWHQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.36, ALogP 0.97, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2[nH]c(/C=C/c3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIKey: ADESTIQKKYKDKN-FNORWQNLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.33, ALogP 0.96, HBA 7, HBD 1, PSA 91.14, QED 0.71
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(C)c1=O
InChIKey: USGZIMNHMOTFDX-CSKARUKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.4, ALogP 1.25, HBA 8, HBD 0, PSA 80.28, QED 0.62
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ULRSAQLSHVWRKZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.78, ALogP 3.11, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: HJPLZXYSRIYOLO-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.35, ALogP 1.24, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(/C=C/c3ccccc3)nc2c1=O
InChIKey: MXXBRYVSNYZVLB-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.3, ALogP 1.22, HBA 4, HBD 2, PSA 83.54, QED 0.71
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccsc3)n2C)n(C)c1=O
InChIKey: QNSIAJAOFJMHSM-AATRIKPKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.38, ALogP 1.3, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1cc(CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c2cc(C(=N)N)ccc21
InChIKey: RXIJDKPKDDXBLF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 462.54, ALogP 2.35, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): CCCC[C@H](NC(C)=O)[C@@H]1C[C@H](C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-FIQHERPVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): CC1CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC(C)N1C
InChIKey: JQBCJANIMSRFBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Fc1ccc(C2CC(N3CCN4CCCCC4C3)c3cc(Cl)ccc32)cc1
InChIKey: GKDSUAQEAHBUGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.93, ALogP 5.23, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: DGEMRQOHHQEUDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.53, ALogP 2.42, HBA 5, HBD 1, PSA 60.85, QED 0.81
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ULRSAQLSHVWRKZ-MRXNPFEDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 339.78, ALogP 3.11, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccco3)n2C)n(C)c1=O
InChIKey: YMZBYRNNYCDMQO-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.31, ALogP 0.83, HBA 7, HBD 0, PSA 74.96, QED 0.67
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1
InChIKey: RCQQOUGGIYVAKT-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.38, ALogP 3.43, HBA 8, HBD 3, PSA 126.72, QED 0.23
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: CZQKXAJZKVTBEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.54, ALogP 3.73, HBA 4, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)NCCCN1CCOCC1
InChIKey: KNXXEFGLJICDBL-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.96, ALogP 2.89, HBA 8, HBD 3, PSA 121.37, QED 0.29
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(CCCCN)n1
InChIKey: MEKRDHSNRSMMJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 427.53, ALogP 2.5, HBA 6, HBD 3, PSA 133.1, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1
InChIKey: RTIPPPQSZNJPDC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 483.55, ALogP 4.3, HBA 6, HBD 2, PSA 119.97, QED 0.39
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCCC2
InChIKey: KDDUICUDCSCLSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.98, ALogP 6.01, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cccc(F)c3)cc21
InChIKey: RRSKDZKYPQSTFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 271.29, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3coc(C#N)c3)cc21
InChIKey: IJSGDARRCNDONL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 268.27, ALogP 3.62, HBA 4, HBD 1, PSA 75.26, QED 0.86
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1Cl
InChIKey: LMKUPFOQNQUVLK-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-9)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.94, ALogP 5.86, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(C(F)(F)F)c1Cl
InChIKey: PEMCDDOYUUHYRN-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (3-10)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.9, ALogP 5.39, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): O=C(CCl)Nc1ccccc1Oc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: NBROMBBAOJLKSU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.3, ALogP 5.94, HBA 5, HBD 3, PSA 91.68, QED 0.32
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1cccc(N=C=S)c1
InChIKey: SJTVSBDJJVUPBH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 328.78, ALogP 4.7, HBA 5, HBD 2, PSA 65.71, QED 0.53
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: NXHJGHKRQJSQMH-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 512.41, ALogP 3.12, HBA 7, HBD 2, PSA 103.35, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2N)n1
InChIKey: YWMITEJDOSKUIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 447.52, ALogP 3.33, HBA 6, HBD 3, PSA 133.1, QED 0.4
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: OTDVEVBRJYVJHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: EC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.34, ALogP 4.08, HBA 4, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): Cc1cccc2nc(N3CCNCC3)c3cccn3c12
InChIKey: JLZQRIMIKJGBDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 266.35, ALogP 2.21, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2cc3c(cc2C1)OCC3
InChIKey: IJICKINLCUKIHY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 273.42, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC1(C)OC(=O)Nc2c(F)cc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: PKVIKTBQZZTING-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.29, ALogP 4.3, HBA 3, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): O=S(=O)(F)CCNc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: PWSNMZQMCLBAOZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.83, ALogP 3.68, HBA 6, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): CCN(CC)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: TYPAATJNKNDNOD-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.44, ALogP 3.87, HBA 7, HBD 3, PSA 112.14, QED 0.26
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: XCXAXJCKONNWJE-HXEFTPTGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1248.66
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: XDSBIBMMFWAPMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 405.28, ALogP 4.02, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc(C3CCCCC3)n2C)n(C)c1=O
InChIKey: VWMDMXCUVUNADG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.36, ALogP 1.11, HBA 6, HBD 0, PSA 61.82, QED 0.78
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCN1CCOCC1
InChIKey: JPHMUYSWHKPNKF-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 540.42, ALogP 2.86, HBA 8, HBD 3, PSA 121.37, QED 0.28
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: IDQAZRHOHYFAOQ-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.39, ALogP 3.09, HBA 7, HBD 3, PSA 112.14, QED 0.31
Compound (SMILES): N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: LPYBKEFBMJIVEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)Cc2ccccc21
InChIKey: MUEAMCRYLFHEKE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.36, ALogP 2.39, HBA 4, HBD 2, PSA 108.34, QED 0.55
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1
InChIKey: GSYXUBWRYIWXJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 408.55, ALogP 3.52, HBA 5, HBD 1, PSA 59.91, QED 0.79
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2Cl)CC1
InChIKey: GYELUVCNTNLZSS-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (6-10)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.41, ALogP 4.62, HBA 5, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1
InChIKey: PNTVCCRNJOGKGA-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5-HT1D expressed in CHO cells assessed as inhibition constant incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.53, ALogP 1.97, HBA 5, HBD 2, PSA 87.9, QED 0.74
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1
InChIKey: WZKOECKNEHAVJL-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (30-170)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.52, ALogP 4.33, HBA 5, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(Cl)c2)n1
InChIKey: DMYOKOORJXDYLZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 466.95, ALogP 4.4, HBA 5, HBD 2, PSA 107.08, QED 0.45
Compound (SMILES): O=C(Oc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12)c1ccc(S(=O)(=O)F)cc1
InChIKey: BBQJYLRTQOGVLB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.96, ALogP 6.93, HBA 7, HBD 1, PSA 102.79, QED 0.18
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: MSBFTZNWTMZHRK-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 399.25, ALogP 2, HBA 6, HBD 0, PSA 61.82, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
InChIKey: RPHPZHQLDZECGT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.55, ALogP 3.21, HBA 6, HBD 3, PSA 133.1, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(N)c2)n1
InChIKey: KXEVAWQCBZSBMD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 447.52, ALogP 3.33, HBA 6, HBD 3, PSA 133.1, QED 0.4
Compound (SMILES): O=C(CCl)Nc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: PFXLOHFSMOMACE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.2, ALogP 4.14, HBA 4, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: KPUHIKPUMZDPAD-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 358.83, ALogP 2.67, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2CC#C)n(C)c1=O
InChIKey: MUICHXSTXRYQBR-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.82, ALogP 1.99, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc(-c3cccs3)n2C)n(C)c1=O
InChIKey: SKEWVSPNMTUQEG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 300.34, ALogP 0.8, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CN(C)CCOc1cccc2ccccc12
InChIKey: VWPBKUKQUUEARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 215.3, ALogP 2.78, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)cc1Cl
InChIKey: HANCDWQKPIEEQU-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (6-100)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.9, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: LECUYHDYEGPFIS-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.31, ALogP 5.18, HBA 5, HBD 2, PSA 79.8, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc(N)c3c2)n1
InChIKey: GJSOSYVBARIGQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 514.57, ALogP 2.86, HBA 9, HBD 4, PSA 184.9, QED 0.28
Compound (SMILES): O=C(CCl)Nc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12
InChIKey: YOMLXZMAZYEMDP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.3, ALogP 6.23, HBA 4, HBD 2, PSA 71.45, QED 0.36
Compound (SMILES): O=S(=O)(F)CCNc1ccccc1Oc1cccc(-c2c(O)nc3cc(Cl)ccc3c2O)c1
InChIKey: RFXVWSJEAZEHDH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.92, ALogP 5.47, HBA 7, HBD 3, PSA 108.75, QED 0.3
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(Cc2ccccc2)c1=O
InChIKey: ZCGZHYWNMSAZLQ-OUKQBFOZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.9, ALogP 3.4, HBA 6, HBD 0, PSA 61.82, QED 0.46
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(-c3cccs3)nc2c1=O
InChIKey: SAVALEUCRKVJLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 272.29, ALogP 0.77, HBA 5, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1
InChIKey: FJNCTNKQUBFYKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 475.53, ALogP 2.85, HBA 6, HBD 3, PSA 150.17, QED 0.39
Compound (SMILES): OCCNCCOc1cccc2ccccc12
InChIKey: JRPNGLICMSJWSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its agonist activity against human recombinant 5-hydroxytryptamine 1D receptor alpha for comparison purpose.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 231.29, ALogP 1.8, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): Cn1c2ccc(NC(=O)c3ccccc3)cc2c(=O)n2nc(C(=O)O)cc12
InChIKey: IAZAGXDMMVWYKF-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: P08138
Assay: Inhibition of [125I]- NGF binding to extracellular domain of p75 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.35, ALogP 2.14, HBA 6, HBD 2, PSA 105.7, QED 0.58
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: HTUXSSSIXKJFED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.52, ALogP 2.95, HBA 4, HBD 5, PSA 154.92, QED 0.23
Compound (SMILES): C[C@@H]1CN(c2ccnc(N3CCN(C)CC3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: HMCOWIZZDSWTIH-IXDOHACOSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.54, ALogP 1.18, HBA 9, HBD 1, PSA 84.75, QED 0.8
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: UUIKNXMLKCXFFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.51, ALogP 2.27, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: MPKMAEAWPAAGEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.51, ALogP 2.27, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: YZVBWIJRSKWKQS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.43, ALogP 3.63, HBA 4, HBD 3, PSA 96.79, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: GSAMPEADMMYOLW-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 442.27, ALogP 3.59, HBA 7, HBD 2, PSA 106.1, QED 0.44
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cccc(-c3c(O)nc4cc(Cl)ccc4c3O)c2)c1
InChIKey: WKNUHBCPLHAZPT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 455.3, ALogP 5.94, HBA 5, HBD 3, PSA 91.68, QED 0.32
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JKAXXKYYTNYYGM-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 497.4, ALogP 3.7, HBA 6, HBD 3, PSA 99.25, QED 0.31
Compound (SMILES): C=CC(=O)N(CCCN1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FQAVYQDBRCNTBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 496.41, ALogP 4.38, HBA 6, HBD 1, PSA 70.59, QED 0.47
Compound (SMILES): C#CCn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: RNHPMXFBPUHWIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 336.4, ALogP 1.85, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(-c1ccccc1)n2C
InChIKey: MEJHBBDEQORVKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.37, ALogP 1.76, HBA 6, HBD 0, PSA 61.82, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)NN3CCCCC3)cc1OC2(C)C
InChIKey: FTLPTJWZFJAXOT-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 468.68, ALogP 6.36, HBA 4, HBD 2, PSA 61.8, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2)n1
InChIKey: FSHMKQSLAPAUNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 432.51, ALogP 3.75, HBA 5, HBD 2, PSA 107.08, QED 0.5
Compound (SMILES): CNCCOc1cccc2ccccc12
InChIKey: GYIQQYDOLSGVHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its agonist activity against human 5-hydroxytryptamine 1D receptor alpha for comparison purpose.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 201.27, ALogP 2.44, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): NCCOc1cccc2ccccc12
InChIKey: BRBZLKKWMHCRNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 187.24, ALogP 2.18, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: DZDCQTBAAQYSND-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 413.23, ALogP 3.72, HBA 5, HBD 3, PSA 104.21, QED 0.55
Compound (SMILES): CC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GOZHWVCSXUTKRE-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 411.26, ALogP 4.22, HBA 5, HBD 2, PSA 83.98, QED 0.61
Compound (SMILES): Cc1nc(-c2ccccc2)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: HCJDSVTUXXPLEB-OWCLPIDISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.51, ALogP 2.79, HBA 8, HBD 1, PSA 91.16, QED 0.71