lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1
InChIKey: HMELFROOXUXFER-BDXSIMOUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.4, ALogP 1.24, HBA 3, HBD 4, PSA 81.59, QED 0.68
Compound (SMILES): N#CN=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: BLKCGOPIIGJFKX-BHTPUMDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 630.79, ALogP 7.09, HBA 4, HBD 2, PSA 83.09, QED 0.18
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: VUYPJDFAKYXJEV-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 606.77, ALogP 7.38, HBA 3, HBD 2, PSA 64.01, QED 0.19
Compound (SMILES): O=c1cc(O)c2ccc(O)cc2o1
InChIKey: CYSRKZFPSNZSCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c(C)c1
InChIKey: WHCHMYUXPNEYPT-UUOWRZLLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 512.44, ALogP 5.09, HBA 3, HBD 3, PSA 87.3, QED 0.39
Compound (SMILES): N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: YHSHWUKUIKBKFJ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 556.67, ALogP 4.81, HBA 5, HBD 2, PSA 111.59, QED 0.32
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc(N)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
InChIKey: OERDKWNDHLFCDM-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 536.68, ALogP 4.23, HBA 5, HBD 4, PSA 116.05, QED 0.25
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNCC(=O)O)C(=O)O)cc1
InChIKey: QCAVWVAVLRJWMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.52, ALogP -0.14, HBA 11, HBD 6, PSA 222.57, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BBVKWFPUAZBKNG-SFTDATJTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.54, ALogP 2.82, HBA 4, HBD 4, PSA 126.31, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N
InChIKey: IFWLHIIUGSEKKE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 258.32, ALogP 3.99, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CCCNC(=O)Nc1cccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIKey: JELZXUHJFVSLLZ-AREMUKBSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 473.62, ALogP 6.32, HBA 4, HBD 2, PSA 72.48, QED 0.36
Compound (SMILES): CCOC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: MGVGRKCWAMZYNI-ZHRRBRCNSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.49, ALogP 3.16, HBA 6, HBD 2, PSA 127.64, QED 0.29
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccoc2)cc1OC1CCCC1
InChIKey: VXEVYFDHTGJVMR-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.46, ALogP 5.38, HBA 4, HBD 0, PSA 44.49, QED 0.57
Compound (SMILES): COc1cc(C(C)Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: XYFUGBCTVUPCML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 370.41, ALogP 2.39, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C(C)C
InChIKey: RPHRHAPKOADZQF-AWUCKFEESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 664.8, ALogP 2.25, HBA 9, HBD 3, PSA 176.76, QED 0.23
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)c1ccccc1
InChIKey: ZRXZLKQGGGRERR-YAUXLTKRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 698.82, ALogP 2.9, HBA 9, HBD 3, PSA 176.76, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)c1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc23)n1
InChIKey: FLKCYAYSWJBUPP-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 522.59, ALogP 6.17, HBA 6, HBD 2, PSA 114.23, QED 0.19
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1OC1CCCC1
InChIKey: POUDNTOATRKECB-RUZDIDTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.7, ALogP 4.51, HBA 7, HBD 0, PSA 102.87, QED 0.37
Compound (SMILES): COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
InChIKey: LVGKNESDSKGROR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 362.77, ALogP 4.12, HBA 6, HBD 1, PSA 82.06, QED 0.49
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4cc(O)ccc4c3=O)c3c(O)oc4cc(O)ccc4c3=O)cc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: ZFUNYSBCRGYOGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 810.68, ALogP 6.12, HBA 16, HBD 8, PSA 282.68, QED 0.09
Compound (SMILES): CCCCN1C(=O)N(CCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: USVBEQBEZXWMMT-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.61, ALogP 4.27, HBA 3, HBD 2, PSA 64.01, QED 0.58
Compound (SMILES): CCCN1C(=O)N(CCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: KVURTRGFRUMHJA-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.56, ALogP 3.49, HBA 3, HBD 2, PSA 64.01, QED 0.7
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: FNHYWMRZQKRFLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N1CCCC1
InChIKey: ZFCGHJVNSCHTDQ-YGWVCABGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 691.83, ALogP 1.64, HBA 9, HBD 3, PSA 180, QED 0.23
Compound (SMILES): Nc1nccc2c1ncn2C1C=C(CO)C(O)C1O
InChIKey: OMKHWTRUYNAGFG-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 262.27, ALogP -0.79, HBA 7, HBD 4, PSA 117.42, QED 0.53
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2cccc(OCc3ccccc3)c2)cc1OC1CCCC1
InChIKey: BZCSHGHLEFDUDK-SSEXGKCCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 479.62, ALogP 7.37, HBA 4, HBD 0, PSA 40.58, QED 0.24
Compound (SMILES): CCNC(=O)c1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc23)n1
InChIKey: BAXNZFTYFFRSMD-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 474.54, ALogP 4.67, HBA 6, HBD 2, PSA 114.23, QED 0.28
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-KIGHRTHISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): NC1(C(=O)O)CC=C(P(=O)(O)O)C1
InChIKey: BXQQPSDBGNFWBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity on Human mGlu4a receptor expressed in recombinant mammalian cells by GTPgammaS binding assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): NC1(C(=O)O)C=C(P(=O)(O)O)CC1
InChIKey: MBXQIYUXGGUXIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity on Human mGlu4a receptor expressed in recombinant mammalian cells by GTPgammaS binding assay; Partial agonist
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): CSc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: UJOZKCHRUXUTNB-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(NS(C)(=O)=O)cc2)cc1OC1CCCC1
InChIKey: FBVXCEJRBYJBSE-XMMPIXPASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.6, ALogP 5.16, HBA 5, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(c1cccc(Cc2ccccc2)c1)c1ncc2cccnc2c1O
InChIKey: KOIRVGGHXVYBOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.38, ALogP 4.16, HBA 4, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ZMSVHSPBTBNKJJ-NTCAYCPXSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation for RAR alpha receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.93, ALogP 6.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=c1cc(-c2nn[nH]n2)oc2cc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)ccc12
InChIKey: DOGGWZWJFJBGGX-CMDGGOBGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]LTD4 radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 473.49, ALogP 5.27, HBA 7, HBD 1, PSA 106.79, QED 0.33
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1cnc2nc(N)nc(N)c2c1
InChIKey: OHPYNYOBOXXQQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): COc1ccc(CN(C)c2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: JEVMSWYIFZJASI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC(C)(C)C
InChIKey: DTXHXNLHQCDHKY-YSPTWPDASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 776.94, ALogP 2.3, HBA 10, HBD 4, PSA 209.1, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: JFCXCBBSUORTNS-YOEHRIQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.47, ALogP 0.31, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2cccc(NS(=O)(=O)N(C)C)c2)cc1OC1CCCC1
InChIKey: ZZUMXODMJMCJBM-RUZDIDTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.65, ALogP 5, HBA 5, HBD 1, PSA 80.76, QED 0.43
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(O)cc2)cc1OC1CCCC1
InChIKey: SECLCIMCGMWSOM-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 5.49, HBA 4, HBD 1, PSA 51.58, QED 0.58
Compound (SMILES): O=C(c1cccc(Cc2ccccc2)c1)c1ccc2cccnc2c1O
InChIKey: HISIYDZZYZHWFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 339.39, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XVNOXZVEWFRQBY-CCEZHUSRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 514.53, ALogP 6.66, HBA 6, HBD 2, PSA 100.88, QED 0.25
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc3ccccc23)cc1
InChIKey: MDUTWDZUHDFPAV-SIBVEZHUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 > 1220 nM (pChEMBL 5.914000034332275)
Descriptors: MW 496.57, ALogP 3.73, HBA 5, HBD 3, PSA 109.42, QED 0.33
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(Cl)cc2)cc1OC1CCCC1
InChIKey: PUMZWWFKADZJCP-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.94, ALogP 6.44, HBA 3, HBD 0, PSA 31.35, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nnco1)c1cccc2ccccc12
InChIKey: RKKOSWWJWAYKGN-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 388.38, ALogP 3.84, HBA 6, HBD 1, PSA 111.16, QED 0.4
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MVNUXJNXEWKALY-SPEDKVCISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 403.52, ALogP 2.21, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: YDMNMWIUPFFTAH-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: VCKXZWWZOWEZJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.86, ALogP 5.21, HBA 6, HBD 2, PSA 108.74, QED 0.54
Compound (SMILES): O=c1oc2ccccc2c(O)c1C1c2ccccc2Oc2c1c(=O)oc1ccccc21
InChIKey: OALUGYLIPAUKCN-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.38, ALogP 4.89, HBA 6, HBD 1, PSA 89.88, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3cccc(Cl)c32)c1
InChIKey: FENBPRVYMAENSG-DOTOQJQBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 351.8, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): NC1(C(=O)O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-QWWZWVQMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccsc2)cc1OC1CCCC1
InChIKey: MTUOJXDLEBNUMG-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.53, ALogP 5.85, HBA 4, HBD 0, PSA 31.35, QED 0.52
Compound (SMILES): COc1ccc([C@@H]2CN3CCCC3c3cc(OC)c(OC)cc32)cc1OC
InChIKey: UFPPIPCPTGUPGA-ZENAZSQFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 369.46, ALogP 4, HBA 5, HBD 0, PSA 40.16, QED 0.8
Compound (SMILES): Clc1cccc2c1[C@H](c1ccccc1)CN1CCC[C@H]21
InChIKey: WSCXBXLVTABYHD-DOTOQJQBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C=CCC(CC=C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: DFGIMYUXEBBKPA-PMACEKPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 429.56, ALogP 2.77, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): C=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-KURKYZTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1cnco1)c1cccc2ccccc12
InChIKey: POHIAJHKHVUSEF-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.39, ALogP 4.45, HBA 5, HBD 1, PSA 98.27, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc3ccccc23)cc1
InChIKey: NGYDPNWYWQOWLJ-PPHZAIPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530.02, ALogP 4.99, HBA 4, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): COc1cccc2c1[C@H](c1ccccc1)CN1CCC[C@H]21
InChIKey: CWVGOAPJKCIVGU-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCOC(=O)c1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc23)n1
InChIKey: NDASNSDAFLKKKH-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 475.53, ALogP 5.1, HBA 7, HBD 1, PSA 111.43, QED 0.22
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H]1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-NQXXGFSBSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity at Metabotropic glutamate receptor 4 expressed in mammalian cells by GTPgammaS binding assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: VPFBCSZFKQTTKA-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): O=C1N(Cc2ccc(OCc3ccccc3)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(OCc2ccccc2)cc1
InChIKey: KIJBIRLBDZTICZ-NLBJKKAISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 718.89, ALogP 8.23, HBA 5, HBD 2, PSA 82.47, QED 0.12
Compound (SMILES): N#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: MEFHMLXHQQALTE-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 274.37, ALogP 3.84, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: NYIDPSGGLMYASF-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C1N(Cc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JCWGHTCTGWEHIZ-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 596.64, ALogP 4.89, HBA 7, HBD 2, PSA 150.29, QED 0.2
Compound (SMILES): O=C1N(Cc2cccc([N+](=O)[O-])c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: ZWDOWGPELPEFCT-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 596.64, ALogP 4.89, HBA 7, HBD 2, PSA 150.29, QED 0.2
Compound (SMILES): CN(C)c1ccc(N)cc1
InChIKey: BZORFPDSXLZWJF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 136.2, ALogP 1.33, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): CC1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N(C)C(=O)c4ccc(C(=O)N(C)C5=CC(C)C(C(=O)NC6=CC(C)C(C(=O)NC7=CC(C)C(C(=O)NCCCN(C)C)=C7)=C6)=C5)cc4)=CC3C)=CC2C)C=C1C(=O)NCCCN(C)C
InChIKey: JVTKJGVVZKOHSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1089.35
Compound (SMILES): COc1ccc2c(c1O)-c1cc(O)cc3c1[C@@H](C2)N(C)CC3
InChIKey: LEWKYIVLAXKZAS-CQSZACIVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CCC1
InChIKey: VAQLHNZPTYOLTA-IYXKRGPMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 774.92, ALogP 2.06, HBA 10, HBD 4, PSA 209.1, QED 0.19
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC(C)C
InChIKey: HKQQBIJSNXWZIM-YSPTWPDASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 762.91, ALogP 1.91, HBA 10, HBD 4, PSA 209.1, QED 0.19
Compound (SMILES): CO/N=C(\C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZPOATHRARWHMKP-SENHGUMGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 704.54, ALogP 8.15, HBA 5, HBD 1, PSA 65.37, QED 0.13
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cncc(Br)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FZNRYDBDVZSZBQ-AWQADKOQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 648.43, ALogP 6.38, HBA 6, HBD 1, PSA 78.26, QED 0.2
Compound (SMILES): COc1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: OEPKGOMILUXZKW-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ccc(C(Cc2ccccc2)c2ccccc2)cc1OC1CCCC1
InChIKey: SFXSRVKSHRWBDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 372.51, ALogP 6.39, HBA 2, HBD 0, PSA 18.46, QED 0.48
Compound (SMILES): COc1ccc(C(Cc2ccncn2)c2ccccc2)cc1OC1CCCC1
InChIKey: HRRDVCOMBKOBDB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.48, ALogP 5.18, HBA 4, HBD 0, PSA 44.24, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nccs1)c1cccc2ccccc12
InChIKey: IFXLSJSHQRUAHB-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 403.46, ALogP 4.92, HBA 5, HBD 1, PSA 85.13, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C1=NCCO1)c1cccc2ccccc12
InChIKey: RCGFTRXGKZXOOI-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 389.41, ALogP 3.52, HBA 5, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc[nH]c12
InChIKey: YWCSDTAKJJLSPO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 242.24, ALogP 0.46, HBA 4, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: NYIDPSGGLMYASF-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)C(=O)OC(C)(C)C
InChIKey: XKDINPCOLJVWBD-HXOBKFHXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.54, ALogP 3.94, HBA 6, HBD 2, PSA 127.64, QED 0.28
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HPNPIPKYYHLBEB-XKMRCYARSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 628.6, ALogP 6.24, HBA 7, HBD 1, PSA 83.83, QED 0.19
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: LYOBOZHSPINFAT-XKMRCYARSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 596.6, ALogP 6.84, HBA 5, HBD 1, PSA 65.37, QED 0.21
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DRASKOGBHVFRNI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 2.3, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: HOPRIRGXAOEBRS-PYUWXLGESA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.46, ALogP 3.73, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Nc1[nH]c[n+](Cc2ccccc2)c2ncnc1-2.[Cl-]
InChIKey: QEGCCUFPSWUBFA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 226.26, ALogP 0.83, HBA 3, HBD 2, PSA 71.47, QED 0.64
Compound (SMILES): Nc1nc2c(O)ncn(Cc3ccccc3)c-2n1
InChIKey: ZNTROBBBKWOGBK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 241.25, ALogP 1.11, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): COc1ccc(Cn2c(N)nc(O)c3nc(N)nc2-3)cc1
InChIKey: KIUFYEYEVITAAW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.3, ALogP 0.7, HBA 8, HBD 3, PSA 125.1, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)c1cccc2ccccc12)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: ZYHPVPNIYWSSDU-FWUCURJTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 542.64, ALogP 5.39, HBA 4, HBD 3, PSA 100.19, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: FHOAMLLDDSSXRG-ZTTXAYQISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Binding affinity towards Tachykinin receptor 2 using [125I]iodohistidyl-NKA (0.1 nM)) as radioligand
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 822.99, ALogP 0.66, HBA 9, HBD 9, PSA 270.78, QED 0.06
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: JMACYTYQRXICAC-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCOC(=O)c1coc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc23)n1
InChIKey: MPFYIOVBNROYFL-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.46, ALogP 4.63, HBA 7, HBD 1, PSA 124.57, QED 0.23
Compound (SMILES): COc1ccc(C(Cc2cncn2C)c2ccccc2)cc1OC1CCCC1
InChIKey: PPMYCRWPWSHNRP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.5, ALogP 5.12, HBA 4, HBD 0, PSA 36.28, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(CC(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IHRLDLKQHZGWQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.62, ALogP 3.49, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)N[C@H](CO)c1ccccc1
InChIKey: IRZVPGLYRJGEBO-LDCVWXEPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 357.44, ALogP 2.32, HBA 5, HBD 2, PSA 82.53, QED 0.78
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)NCCOCc1ccccc1
InChIKey: RBBFEHDURWQNNN-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.46, ALogP 2.8, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(OC)c(Br)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SUIAZXTYRYLIFJ-PNFNHJRFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 707.49, ALogP 7.01, HBA 7, HBD 1, PSA 83.83, QED 0.16
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KPOSFDMDKKTTBT-SMTCOIIISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 658.62, ALogP 6.25, HBA 8, HBD 1, PSA 93.06, QED 0.17
Compound (SMILES): CO/N=C(\CN(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: POAWUKKCNDHCML-OJZPPULMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 690.56, ALogP 8.62, HBA 5, HBD 1, PSA 48.3, QED 0.12
Compound (SMILES): CO/N=C(\CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JDZPZWKVNPKOCW-JSKGAOECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against neurokinin 1 (NK1) receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 676.53, ALogP 8.28, HBA 5, HBD 2, PSA 57.09, QED 0.12
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1
InChIKey: WVOGSMZUQGZXAT-MMTVBGGISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.59, ALogP 4.2, HBA 5, HBD 3, PSA 120.32, QED 0.31
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N[C@@H](C)C(=O)Nc2ccccc2OC)cc1
InChIKey: NAHWEPZIYZZSOH-DCFHFQCYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.61, ALogP 4.34, HBA 5, HBD 3, PSA 105.76, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccc(CC(=O)OC(C)(C)C)cc1)c1ccccc1
InChIKey: AOYCZXQJMYSZSX-PLEWWHCXSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 454.59, ALogP 4.83, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: IEUDFLVLULWXJM-ZEQRLZLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 383.5, ALogP 5.61, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: CKBUUATXFCJPDB-HOTGVXAUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 450.49, ALogP 0.85, HBA 6, HBD 6, PSA 191.9, QED 0.13