lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: HIOVNVFJROSQPU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.61, ALogP 4.14, HBA 7, HBD 1, PSA 89.77, QED 0.22
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: QJXCEHUKBCPPNK-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.56, ALogP 2.67, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccc(O)nc4c3)CC1)CC2
InChIKey: GHSGRKSMXSWZPH-AEEMYVKYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 468.6, ALogP 4.59, HBA 5, HBD 2, PSA 89.25, QED 0.57
Compound (SMILES): Cc1ccc(CSc2nc(=O)c(Cc3cncnc3)cn2Cc2ccco2)cc1
InChIKey: BABCVILDLVYRGB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.5, ALogP 3.87, HBA 7, HBD 0, PSA 73.81, QED 0.34
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2
InChIKey: FGNNTMOHGQLEJO-HTENBUITSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 445.58, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(Cl)s1
InChIKey: SGICLQSFCAZZQE-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 238.69, ALogP 3.89, HBA 3, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(=O)OC
InChIKey: ZBVRTWIUNMFDQU-PLLMGOPLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 967.09, ALogP 2.23, HBA 13, HBD 7, PSA 286.52, QED 0.02
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: OJDKXSJSLJTXOK-IZKUIEKQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 983.2, ALogP 3.81, HBA 12, HBD 7, PSA 260.22, QED 0.03
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: RWOMZWCQSNXKDH-YQZCAUBCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 923.08, ALogP 3.07, HBA 11, HBD 7, PSA 260.22, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: XZSGGBXVBKHOFH-MJGOQNOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.55, ALogP 4.4, HBA 4, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)O)cc1
InChIKey: SETDXHJOPLYSCH-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.56, ALogP 2.7, HBA 5, HBD 3, PSA 118.72, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1nnco1
InChIKey: KGCYAEOQGQEQOT-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.46, ALogP 2.22, HBA 7, HBD 2, PSA 123.42, QED 0.56
Compound (SMILES): NCCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: JFPPNMCJDHWZDM-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 442.56, ALogP 4.29, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): Cc1nn(CCCCN2CCN(c3nsc4ccccc34)CC2)c(=O)c2ccccc12
InChIKey: MVSWAPHZZRDVCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.58, ALogP 3.92, HBA 7, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): O=c1c2ccccc2cnn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UMDBFJMJDROUKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 419.55, ALogP 3.61, HBA 7, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCCO)c(C(C)(C)C)c1
InChIKey: OPXOZYDWFUETRE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 602.95, ALogP 9.88, HBA 6, HBD 2, PSA 66.76, QED 0.14
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCCCO)c(C(C)(C)C)c1
InChIKey: XXKVDHZEZJQVGE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 616.97, ALogP 10.27, HBA 6, HBD 2, PSA 66.76, QED 0.1
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2C)c1
InChIKey: QIGDCGPOOCFANG-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sccc3n2)c1
InChIKey: ALCIWBPDUXMXBZ-KSGUIJNZSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 557.78, ALogP 8.36, HBA 5, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CCCN)O[C@]13C2
InChIKey: VTNYDRHLBUJZBR-HEVMSJOKSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 237.15
Compound (SMILES): O=c1[nH]n(CCCCN2CCN(c3nsc4ccccc34)CC2)c(=O)c2ccccc12
InChIKey: FNQIJCGHUHTWLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.55, ALogP 2.9, HBA 7, HBD 1, PSA 74.23, QED 0.47
Compound (SMILES): O=c1c2ccccc2sn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FRCBWZUARWAHEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.6, ALogP 4.28, HBA 7, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): NC1=Nc2ccc(F)cc2[C@H]2CCC[C@@H]12
InChIKey: SJEDGBZMJTUDPB-DTWKUNHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1ccc(C(CN)CC(=O)O)s1
InChIKey: RPNWEWXYTFWDTR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 199.28, ALogP 1.57, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): Cc1ccc(C(CN)CC(=O)O)o1
InChIKey: PGYJNLYVCJDULF-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.21, ALogP 1.11, HBA 3, HBD 2, PSA 76.46, QED 0.73
Compound (SMILES): O=S(=O)(N/N=C/C1NN(c2ccc(F)cc2)C2C(Cc3cccc4ccccc34)CCCC12)c1ccccc1
InChIKey: APCADXHAVLYJFG-QNKGDIEWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.68, ALogP 5.66, HBA 5, HBD 2, PSA 73.8, QED 0.23
Compound (SMILES): O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: QOEMUDQZHLYKQK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.09, ALogP 6.23, HBA 8, HBD 0, PSA 90.88, QED 0.08
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UGVNGMAVECELKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.59, ALogP 3.04, HBA 7, HBD 0, PSA 73.82, QED 0.53
Compound (SMILES): CCC(=O)OCCN(Cc1ccccc1)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIKey: MQOLFQNBFNLFFJ-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 481.99, ALogP 4.98, HBA 8, HBD 2, PSA 132.08, QED 0.24
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(OC)c(OC)c2)c1
InChIKey: GZDKDBLVDSXGHM-QNEJGDQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 528.01, ALogP 4.61, HBA 10, HBD 2, PSA 150.54, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: NFHSRXSGHDFJEV-UYHHSLQTSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 337.27
Compound (SMILES): CNC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: WCMQWSMIIZRGAE-FCXHOERTSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 294.2
Compound (SMILES): O=c1c2ccccc2nnn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: KOZOUZJEVQYQPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.54, ALogP 3, HBA 8, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CCNC(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: GCYDGJRKTRAQRC-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory concentration against alpha-L-Fucosidase of bovine epididymis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP -0.3, HBA 5, HBD 4, PSA 94.73, QED 0.59
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)s1
InChIKey: CDFQDLUHBLZCGL-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Binding affinity to GABA-B receptor (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 219.69, ALogP 1.92, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): NCC(CC(=O)O)c1cc(Br)cs1
InChIKey: VQHITWOESIJQLI-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 264.14, ALogP 2.03, HBA 3, HBD 2, PSA 63.32, QED 0.87
Compound (SMILES): CCCCc1nn(Cc2ccccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DCKMEXKESDPYIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 509.57, ALogP 4.03, HBA 8, HBD 2, PSA 131.58, QED 0.29
Compound (SMILES): CCCCc1nn(C(C(=O)OC)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WPQQQVTXYDQTAE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.6, ALogP 4.05, HBA 9, HBD 1, PSA 120.58, QED 0.27
Compound (SMILES): NCC(CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QUKMNFBZSMFVFB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.26, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1
InChIKey: DHNYNLNKNQJSHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha
Measurement: Kd = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 349.44, ALogP 4.4, HBA 4, HBD 3, PSA 84.97, QED 0.61
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)cc1
InChIKey: HDUQKBUHXYJBEX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 931.11 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.43, ALogP 5.93, HBA 4, HBD 0, PSA 38.92, QED 0.42
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)cc1
InChIKey: BJXGEYDZUISYLS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 521.19 nM (pChEMBL 6.28000020980835)
Descriptors: MW 375.47, ALogP 5.68, HBA 4, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2c(F)cccc2F)n1
InChIKey: QDMNPIRGCSJFLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.4, ALogP 4.25, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): CCCCc1nn(C(C(=O)O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HECADOVVTBUIIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.57, ALogP 3.96, HBA 8, HBD 2, PSA 131.58, QED 0.29
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(C)=O
InChIKey: HTWBNRYUWQPLIP-GZXHTMMISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 622.72, ALogP 3.71, HBA 6, HBD 6, PSA 156.86, QED 0.13
Compound (SMILES): O=C1C2CCCCC2C=NN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BBONTYVGVUFBBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.6, ALogP 3.83, HBA 6, HBD 0, PSA 52.04, QED 0.66
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3sc(F)c(F)c3n2)c1
InChIKey: BRYNGLQFTGZDFD-LEYIMRRPSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 593.76, ALogP 8.63, HBA 5, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CSc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)n2C)cc1
InChIKey: IAAZVAITVNPXCO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 860.99 nM (pChEMBL 6.070000171661377)
Descriptors: MW 375.47, ALogP 5.68, HBA 4, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(SC(C)C)[nH]c1=O
InChIKey: GENVKPWACMTLDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.37, ALogP 3.45, HBA 3, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(SC2CCCC2)[nH]1
InChIKey: WMKOEFVRYISNHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.38, ALogP 3.67, HBA 3, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CN(C)CC(C)(C)CNCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: WMAJCPUSBHMEGC-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 485.63, ALogP 3.56, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CC(C)CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NXSARBYAOXIQJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CC(C)(C)CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: OQZKMIMFVBZTEQ-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.64, ALogP 5.18, HBA 5, HBD 3, PSA 96.89, QED 0.34
Compound (SMILES): CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: HKXOHUGHTSMLMQ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 394.51, ALogP 3.36, HBA 5, HBD 3, PSA 96.89, QED 0.56
Compound (SMILES): CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: BBBNQDNNKDVNPO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.64, ALogP 4.53, HBA 7, HBD 1, PSA 89.77, QED 0.2
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C1CCCC1
InChIKey: RBQRCCOQDWFSPE-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.66, ALogP 4.1, HBA 4, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1
InChIKey: PTHCOPQADBAWPG-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 515.68, ALogP 4.74, HBA 4, HBD 2, PSA 92.5, QED 0.33
Compound (SMILES): CCCCCCc1ccc(CCn2cc(Cc3cncnc3)c(=O)nc2SCc2ccc(F)cc2)cc1
InChIKey: XMGPCCVLVHABOX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.69, ALogP 6.42, HBA 6, HBD 0, PSA 60.67, QED 0.12
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1
InChIKey: FRWGOOHSKJKRKQ-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 483.68, ALogP 3.7, HBA 4, HBD 2, PSA 92.5, QED 0.56
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: XPBNOXAUOAVKAG-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.51, ALogP 3.28, HBA 4, HBD 3, PSA 101.65, QED 0.41
Compound (SMILES): CC(C)CCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIKey: FZZFMXVBHKDXMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)OC)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZELOLEVIELMWJY-SLHPNUJXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 718.79, ALogP 3.06, HBA 13, HBD 3, PSA 201.42, QED 0.09
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)O)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RNQGMZHYWMTHTQ-SLHPNUJXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 718.79, ALogP 3.06, HBA 13, HBD 3, PSA 201.42, QED 0.09
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1
InChIKey: GDMOONAMTVOJQU-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 717, ALogP 10.04, HBA 8, HBD 2, PSA 127.2, QED 0.09
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C1CCCC1
InChIKey: TXFBQASYRLLGFY-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.71, ALogP 4.48, HBA 4, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): O=C(Nc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: QVWNKOGRGYJLQL-LTMXPJNISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 838.91, ALogP 6.7, HBA 10, HBD 8, PSA 215.78, QED 0.05
Compound (SMILES): O=Cc1coc2ccccc2c1=O
InChIKey: FSMYWBQIMDSGQP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 174.15, ALogP 1.61, HBA 3, HBD 0, PSA 47.28, QED 0.62
Compound (SMILES): COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1
InChIKey: BMFWFJCGDHHUGP-QHJNGHOISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 457.62, ALogP 4.75, HBA 4, HBD 1, PSA 65.36, QED 0.61
Compound (SMILES): Cc1cc2occ(C=O)c(=O)c2cc1Cl
InChIKey: NULJNFUEBPQUNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 222.63, ALogP 2.57, HBA 3, HBD 0, PSA 47.28, QED 0.7
Compound (SMILES): O=C(OCc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12)c1ccccc1
InChIKey: OFOYUPVGUBYDHW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 490.58, ALogP 7.18, HBA 4, HBD 0, PSA 44.12, QED 0.24
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: IEBQRWFUYMNQNT-QYECPVPUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 643.76, ALogP 1.08, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)S[C@H](C1CCCCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: KBVQEEKNQSIIOL-WUFINQPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 467.68, ALogP 6.82, HBA 5, HBD 1, PSA 41.93, QED 0.47
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)NCCCCCCc1ccc(F)cc1
InChIKey: AZJVECSUDNMZJP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.67, ALogP 5.11, HBA 7, HBD 1, PSA 89.77, QED 0.13
Compound (SMILES): O=Cc1coc2c(Br)cc(Br)cc2c1=O
InChIKey: XTEURQCXJDIUCR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.95, ALogP 3.13, HBA 3, HBD 0, PSA 47.28, QED 0.75
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): CC(=O)S[C@H](Cc1ccccc1)C(=O)O
InChIKey: UOVSNFYJYANSNI-SNVBAGLBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 224.28, ALogP 1.96, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1CCCc1ccccc1)c1ccc(Cl)cc1
InChIKey: SLIZJAADFURLBO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 575.18, ALogP 7.23, HBA 7, HBD 0, PSA 77.74, QED 0.06
Compound (SMILES): NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: KIZRQQSPWFKPQM-JGVFFNPUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 238.69, ALogP 3.37, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(-c4ccccc4)cc3N2O1
InChIKey: RUWZQSJWDUNAEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 370.5, ALogP 5.07, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=c1c2cccnc2c(-c2cccc([N+](=O)[O-])c2)nn1Cc1ccncc1
InChIKey: DYHGFTMEUMYPOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.35, ALogP 2.81, HBA 7, HBD 0, PSA 103.81, QED 0.41
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against phosphodiesterase 5 (PDE5) from human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.22, ALogP 2.05, HBA 4, HBD 1, PSA 64.21, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WLZISXXOYYGJNT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCOc1ccccc1)CC2
InChIKey: TZOSRTSWBQKMTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 3.27, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C(CCCN1CCCCC1)c1ccc(F)cc1
InChIKey: LUKOGYUKYPZBFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.33, ALogP 3.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Clc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: DLIJXWKSKPMWKN-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 274.75, ALogP 2.4, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NO)cc1
InChIKey: HYKIXGPXDGBTKU-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.42, ALogP 1.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)O)sc1CCC1CNc2nc(N)nc(O)c2S1
InChIKey: JXLUUFBZGXCZRH-QVDQXJPCSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)
Measurement: Kd = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 481.56, ALogP 1.7, HBA 10, HBD 6, PSA 187.76, QED 0.31
Compound (SMILES): CCCCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: KJKJEMGOLPUHLS-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration to antagonise cation efflux in nAChR subtype human alpha3betaX, expressed in IMR-32 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.37, ALogP 2.9, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): O=C1c2ccccc2C2(c3cccc4ccccc34)SCCN12
InChIKey: SPRYWRQUZPBNHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.41, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C(O)Cc1c[nH]c2ccc(F)cc12
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 193.18, ALogP 1.93, HBA 1, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccc([N+](=O)[O-])cc1
InChIKey: BMBATQJOKULRPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 276.29, ALogP 2.03, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): C(#Cc1ccsc1)CO/N=C1\CN2CCC1C2
InChIKey: HDDBXIZSHYNAEQ-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 246.34, ALogP 1.81, HBA 4, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): C(#Cc1cccs1)CO/N=C1\CN2CCC1C2
InChIKey: CXODJKKXKWTUIZ-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 246.33, ALogP 1.81, HBA 4, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CCCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: SCCWLILDZVYJOK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration to antagonise cation efflux in nAChR subtype human alpha3betaX, expressed in IMR-32 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 234.34, ALogP 2.51, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CCC1CNc2nc(N)nc(O)c2S1
InChIKey: JXLUUFBZGXCZRH-AXDSSHIGSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)
Measurement: Kd = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 481.56, ALogP 1.7, HBA 10, HBD 6, PSA 187.76, QED 0.31
Compound (SMILES): Sc1nc(-c2ccccc2Cl)nn1Cc1cccc(Cl)c1
InChIKey: BVVNOWWRISDJKJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human neutrophils assessed as reduction in GROalpha stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: FSEKIHNIDBATFG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Phe-Pip-Arg-pNA) thrombin in vitro.
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: FXBXWJPMXQHOGD-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-M1 expressing Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 7121 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BUOQECXWZSFKCL-SCDRESIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]CTOP from Opioid receptor mu 1 in rat brain membranes, was determined from radioreceptor assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 771.7, ALogP 1.72, HBA 9, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): NCCCC(=O)c1ccc(F)cc1
InChIKey: WIUNBQSCYJOJFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.21, ALogP 1.75, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): O=C(OC1CC2CCCC1N2)C1CCCCC1
InChIKey: MITFBVJTVLMZJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): O=C(NC1CCN(CCCOc2ccc(F)cc2)CC1)c1ccccc1
InChIKey: SKKSHJJLWQJEOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 3.49, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: IBGSIGRPLGVTPB-UKCJKJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.37, ALogP 1.8, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): CCCN(CCC)C1Cc2cccc(O)c2C1
InChIKey: CJKPENGZQFFKLK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 233.35, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): CN(C)CCCOc1ccc(F)cc1
InChIKey: OMBQJRJVRJSXEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.25, ALogP 2.16, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIKey: TXWGINUZLBAKDF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.24, ALogP 2.11, HBA 2, HBD 2, PSA 62.32, QED 0.83
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: KPQATFGUBIQOEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 359.42, ALogP 4.33, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CN(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: MYAFMUHLBIBYGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 342.46, ALogP 4.2, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): C[C@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIKey: OKNXEECYUOGSBZ-FTNKSUMCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against rabbit kidney neutral endopeptidase (NEP)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)O)Cc1ccccc1)C(=O)O
InChIKey: ZQIDVTXWUJKSQE-GXSJLCMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.29, ALogP 0.91, HBA 3, HBD 3, PSA 103.7, QED 0.69