lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN[C@H](CN)CCSC)[C@@H](C)O)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: SACYZHVCMPSROE-PVUMIAEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 830.2, ALogP 3.94, HBA 12, HBD 11, PSA 179.12, QED 0.04
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN[C@H](CN)Cc1ccc(O)cc1)[C@@H](C)O)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: KUXLZZVYRXKSFX-UQYOJGITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 862.17, ALogP 4.13, HBA 12, HBD 12, PSA 199.35, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: VSUUNSKMFXAGLH-UTEXNEJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 908.25, ALogP 5.99, HBA 11, HBD 11, PSA 179.12, QED 0.03
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2-c2ccccc2C1
InChIKey: CVLTZWVWHRNSEJ-HHHXNRCGSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 541.65, ALogP 2.61, HBA 5, HBD 6, PSA 157.4, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccco1)C(C(=O)/C=C/c1ccco1)=C1SCCCS1
InChIKey: CDXRSHKKQZISJY-CDJQDVQCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 4.82, HBA 6, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): O=C1NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KPJFDQSBTSOUHJ-YBEGLDIGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.24, ALogP 4.41, HBA 4, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: YFVWOMKVZLGFTF-IARZGTGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.69, ALogP 3.27, HBA 6, HBD 4, PSA 84.99, QED 0.28
Compound (SMILES): CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: FPPYRIIZLKMSNN-IRXDYDNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 9674 nM (pChEMBL 5.010000228881836)
Descriptors: MW 329.44, ALogP 1.39, HBA 5, HBD 5, PSA 90.54, QED 0.48
Compound (SMILES): CN(C)[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: USMHCZCVKSGXQI-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 22559 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.47, ALogP 1.73, HBA 5, HBD 4, PSA 81.75, QED 0.56
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: JHOJBACWBQNOPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.63, ALogP 5.93, HBA 7, HBD 1, PSA 73.83, QED 0.35
Compound (SMILES): Cc1nn(C)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: OGJPWJTVAFMNRC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 305.34, ALogP 2.26, HBA 6, HBD 0, PSA 65.08, QED 0.54
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)c1=O
InChIKey: DATZKHAUWGMQOK-LZNDDTEGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 859.16
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1=O
InChIKey: XTEABIITOMXVCU-OWPSZTIGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 817.17
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)CNC(=O)[C@@H](N)C(C)C)c1=O
InChIKey: SUTLAHLSCJFDHQ-JTKYFTTJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 803.14
Compound (SMILES): N#Cc1c(CCO)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: GNXALCONKDLDDC-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 339.83, ALogP 3.65, HBA 4, HBD 2, PSA 60.46, QED 0.67
Compound (SMILES): N#Cc1c(-c2ccc(OC(F)(F)F)cc2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: DLFBUXNJVJBPFC-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 455.87, ALogP 6.68, HBA 4, HBD 1, PSA 49.46, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: DPHCOYXNWOIGKM-SSYAZFEXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 563.68, ALogP 2.5, HBA 6, HBD 2, PSA 121.88, QED 0.33
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: PWOOQGJCRRKDBU-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.08, ALogP 3.45, HBA 4, HBD 2, PSA 91.67, QED 0.77
Compound (SMILES): CC(=O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
InChIKey: PZDMHBOCYKZMGI-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.32, ALogP 2.42, HBA 4, HBD 1, PSA 88.51, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BVHNGWRPAFKGFP-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.27, ALogP 2.34, HBA 6, HBD 0, PSA 120.42, QED 0.63
Compound (SMILES): COC(=O)CCC/C=C(/c1cccc(C#N)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: LRYXYDQZMOLKGO-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.44, ALogP 4.09, HBA 6, HBD 0, PSA 85.23, QED 0.47
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccc2C#N)CC1)c1ccccc1
InChIKey: FNOGQMQARYNIFF-HIXSDJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 2.91, HBA 6, HBD 0, PSA 64.75, QED 0.56
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccc2C)CC1)c1ccccc1
InChIKey: AXYDXDSBVIECFN-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.34, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)N[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C1Cc2ccccc2C1
InChIKey: LVMBVJXKKILQII-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 479.58, ALogP 1.19, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RGZRIGHDUGTQLR-PZJWPPBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 453.54, ALogP 1.01, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): CCOC1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O
InChIKey: XCFCFGDFIJDQNG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.24, ALogP 3.4, HBA 6, HBD 0, PSA 57.26, QED 0.83
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc(O)cc1O
InChIKey: WMQMSHMVCOAVEN-CLTKARDFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 236.25, ALogP 0.44, HBA 4, HBD 4, PSA 81.59, QED 0.42
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: YFVWOMKVZLGFTF-HZFUHODCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 22457 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.69, ALogP 3.27, HBA 6, HBD 4, PSA 84.99, QED 0.28
Compound (SMILES): COc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: HKVXJSFCIOPEBO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.65, ALogP 5.93, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): C[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: ZLWKYTCVHLWEOJ-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 437.5, ALogP 0.3, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): CN(C)CCCOc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1
InChIKey: VRDQEYVBSIPXPC-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.02, ALogP 6.12, HBA 5, HBD 1, PSA 52.7, QED 0.22
Compound (SMILES): N#Cc1c(-c2ccccc2S)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: COOYVCWAKAQMMD-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.94, ALogP 6.07, HBA 4, HBD 2, PSA 40.23, QED 0.31
Compound (SMILES): CCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(/N=C/C(C(=O)OCC)=C(\O)OCC)cc2)cc1)C(=O)OCC
InChIKey: XBRUKZHFEJRAEI-WUICAPBNSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 588.64, ALogP 4.01, HBA 12, HBD 2, PSA 166.89, QED 0.06
Compound (SMILES): O=C(Sc1nnc(C(F)(F)F)[nH]1)c1ccc(C#Cc2ccccc2)o1
InChIKey: VNGWUVBXUIDQTK-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.32, ALogP 3.75, HBA 5, HBD 1, PSA 71.78, QED 0.55
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: LQDOOQAUHRWSAG-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.43, HBA 6, HBD 0, PSA 53.85, QED 0.57
Compound (SMILES): CCO/N=C(\CCN1CCN(c2nccs2)CC1)c1ccccc1
InChIKey: JHVJCSPJYFYTJV-LVZFUZTISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.1, HBA 6, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4cccnc4)cc3c12
InChIKey: ANFPYGBSFPVDQM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.43, ALogP 3.17, HBA 7, HBD 0, PSA 77.97, QED 0.48
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)CCSC)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: NPEDVKTUTRLJPO-RYICAFHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 892.27, ALogP 5.5, HBA 12, HBD 11, PSA 179.12, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: KDNOUEDJZZWCQZ-QXYUJABFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 924.24, ALogP 5.7, HBA 12, HBD 12, PSA 199.35, QED 0.03
Compound (SMILES): CSc1ccc(/C=C2\N=CN(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIKey: KGOACNOBHXCLBC-PXNMLYILSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 451.91, ALogP 2.87, HBA 6, HBD 2, PSA 116.14, QED 0.51
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)c1=O
InChIKey: OVMBYIMIPNCVCL-PVXJNFHUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 907.25
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCN)c1=O
InChIKey: IQESYRVCTDMMMP-GVARSWIZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 872.25
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)CN)c1=O
InChIKey: WULPBOQOZHAWQX-KFWJCNQQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 801.12
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(N)=O)c1=O
InChIKey: SOABHHGZEAIHLL-LZNDDTEGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 858.18
Compound (SMILES): CNCCCc1cccnc1
InChIKey: JTZNMBQMOLYDEZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 150.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CC(=O)CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: XVXMYYXOCWJXIE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 437.5, ALogP 3.98, HBA 7, HBD 0, PSA 82.15, QED 0.4
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: LTQLAQMKBRHVMW-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 3855 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.6, ALogP 3.56, HBA 5, HBD 4, PSA 67.76, QED 0.35
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIKey: HLSZVIJXLSHTNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 538.65, ALogP 5.93, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): CC[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: KAPKZRFHRNMZAJ-LJQANCHMSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 451.53, ALogP 0.69, HBA 5, HBD 6, PSA 157.4, QED 0.23
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)o1
InChIKey: JKBUDDSGMWGQDN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 216.24, ALogP 2.96, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): N#Cc1c(-c2ccccc2)c(NC2CCCCC2)n2c(Cl)cccc12
InChIKey: QWXVFCAJXXAARK-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 349.87, ALogP 5.88, HBA 3, HBD 1, PSA 40.23, QED 0.6
Compound (SMILES): Cc1ccccc1-c1c(C#N)c2cccc(Cl)n2c1NCCc1ccccc1
InChIKey: FELQIILXVZHWOL-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.9, ALogP 6.09, HBA 3, HBD 1, PSA 40.23, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccncc2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: JOJYBPYEMNHTJQ-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.86, ALogP 5.18, HBA 4, HBD 1, PSA 53.12, QED 0.49
Compound (SMILES): COC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc(C)c2onc(OC)c2c1
InChIKey: MTLYAWILNWERAD-SWNXQHNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.44, ALogP 4.79, HBA 6, HBD 0, PSA 85.35, QED 0.43
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: OIAXYOYURWHBOP-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: OIAXYOYURWHBOP-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CNC/C=C\c1cccnc1
InChIKey: CDZIJYWPNIJNOT-RQOWECAXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 148.21, ALogP 1.31, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): CNC[C@@H]1CCCN1C[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)NC
InChIKey: KXVDQEBWXOUYEM-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea-pig ileum assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 587.85, ALogP 4, HBA 7, HBD 4, PSA 74.24, QED 0.19
Compound (SMILES): C[N+](C)(C)CCCOc1cccnc1
InChIKey: KEYIACSBXAKQGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 195.29, ALogP 1.56, HBA 2, HBD 0, PSA 22.12, QED 0.53
Compound (SMILES): CNC[C@@H]1CCCN1C[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: QWTKIROLSYOMPY-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea-pig ileum assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 601.88, ALogP 4.34, HBA 7, HBD 3, PSA 65.45, QED 0.21
Compound (SMILES): COC(=O)CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: MUWBQLYNPGYQGE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.5, ALogP 3.57, HBA 8, HBD 0, PSA 91.38, QED 0.37
Compound (SMILES): COC(=O)CCCCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: GFDYIUKUGURPBI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 481.56, ALogP 4.35, HBA 8, HBD 0, PSA 91.38, QED 0.24
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(CN(C)C)c2c2cc(-c3ccccc3)nn12
InChIKey: NWOYPSQSXFBTCX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.51, ALogP 3.52, HBA 7, HBD 0, PSA 68.32, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(C1CCNCC1)C1CC1
InChIKey: VPHDHADTKGTAEZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H]diltiazem binding to Sprague-Dawley rat cardiomyocytes
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.84, ALogP 2.25, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
InChIKey: DASVXRJADIYRNJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 261.35, ALogP 3.27, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: ZKMKAGTWPRBWAK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): N#Cc1c(-c2cccc(S)c2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: ZJRDICMMDHXJER-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.94, ALogP 6.07, HBA 4, HBD 2, PSA 40.23, QED 0.31
Compound (SMILES): Cc1ccc(C)c(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)c1
InChIKey: PQJMNUCVAPJGFQ-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.93, ALogP 6.4, HBA 3, HBD 1, PSA 40.23, QED 0.39
Compound (SMILES): O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)cc2)cc1)C(Cl)=C(Cl)Cl
InChIKey: HXYPMMAPDRFFTM-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 565.04, ALogP 6.1, HBA 6, HBD 0, PSA 86.74, QED 0.24
Compound (SMILES): COC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: AXMOPORLSRSZQK-SWNXQHNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.44, ALogP 4.09, HBA 6, HBD 0, PSA 85.23, QED 0.47
Compound (SMILES): COC(=O)CCC/C=C(/c1cc(C)c2on(C)c(=O)c2c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: OOUKTVSPSJOIOG-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 450.49, ALogP 3.97, HBA 8, HBD 0, PSA 96.58, QED 0.33
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1C
InChIKey: RCSRPVRMQQOAEC-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)COP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: JHFFCCANVDNEQZ-RYDKOVQSSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 661.45, ALogP 0.26, HBA 17, HBD 6, PSA 277.36, QED 0.11
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN[C@H](CN)CCSC)[C@@H](C)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: HQLJMWCITNIMGN-QOWZYKSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 814.2, ALogP 4.23, HBA 11, HBD 10, PSA 158.89, QED 0.04
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)OCP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: JOVJGNOXSXDEGH-RYDKOVQSSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 661.45, ALogP 0.26, HBA 17, HBD 6, PSA 277.36, QED 0.11
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIKey: OWVLKCRXPYZKDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 586.67, ALogP 6.08, HBA 9, HBD 1, PSA 92.29, QED 0.26
Compound (SMILES): CCN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: BAYWFUYMXDWMLB-ROUUACIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.47, ALogP 1.78, HBA 5, HBD 5, PSA 90.54, QED 0.45
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: MIKDOUCUNDDNDA-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.66, ALogP 2.68, HBA 7, HBD 7, PSA 122.8, QED 0.17
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CC(=O)O)cc1
InChIKey: OJKIUURDWZWFAM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 229.28, ALogP 2.72, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1CCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: IPRXWMYVCKZIQS-VABKMULXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 673.77, ALogP -0.06, HBA 10, HBD 6, PSA 245.72, QED 0.12
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)CCSC)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: MMQOKOBGXFFVRR-HPKUXOHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 780.14, ALogP 3.2, HBA 12, HBD 10, PSA 170.33, QED 0.05
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)CCSC)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: SMRRPDQAXJCVCT-WGXSSYHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 842.21, ALogP 4.77, HBA 12, HBD 10, PSA 170.33, QED 0.04
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: FPEISPDHTIDAMY-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.86, ALogP 5.93, HBA 3, HBD 1, PSA 40.23, QED 0.43
Compound (SMILES): Cc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1
InChIKey: WRXVSVOYQQACQL-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.9, ALogP 6.09, HBA 3, HBD 1, PSA 40.23, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIKey: KDVGXXBOCUFNTQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.29, ALogP 1.83, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1
InChIKey: RPPFHWBHHCJZJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.73, ALogP 1.13, HBA 6, HBD 2, PSA 111.96, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZNNXTHUWLFOGRX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.72, ALogP 4.1, HBA 4, HBD 0, PSA 77.28, QED 0.61
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: JLRPBEAXLCQKGS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.33, ALogP 2.31, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): O/N=C(\CCN1CCN(c2nccs2)CC1)c1ccccc1
InChIKey: SZMPQKFRLPKDJE-OBGWFSINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 2.53, HBA 6, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: WNAXKRPJRKDWMB-QURGRASLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.64, HBA 4, HBD 0, PSA 28.07, QED 0.57
Compound (SMILES): CC(C)C[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: KCOKYDPGATVVMB-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 479.58, ALogP 1.33, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): CC(C)(NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: RDSGRCHRXZTNOP-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 451.53, ALogP 0.69, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)C3(NCC(=O)O)CCCC3)Cc3ccccc3C2)cc1
InChIKey: HCFOEEBQYUNBBT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 477.57, ALogP 1.23, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN)CO)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: NFZNJLYTONXOIF-JSHGGYKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 848.15, ALogP 3.74, HBA 12, HBD 12, PSA 199.35, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: FRJZDTFGJNFNSN-HECCNADXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 708.99, ALogP 4.35, HBA 9, HBD 8, PSA 138.07, QED 0.06
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: HJDDIJWYQQKAJZ-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 575.8, ALogP 3.15, HBA 8, HBD 7, PSA 126.04, QED 0.13
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN[C@@H](CN)CO)[C@@H](C)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: RHWIDECONYHFAJ-OKFLJJBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 770.08, ALogP 2.47, HBA 11, HBD 11, PSA 179.12, QED 0.04
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccc(F)cc1OC(C)C
InChIKey: DUPIDHLQYAARAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 584.7, ALogP 6.85, HBA 8, HBD 1, PSA 83.06, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: NBTNHSGBRGTFJS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 568.68, ALogP 5.94, HBA 9, HBD 1, PSA 92.29, QED 0.28
Compound (SMILES): Cc1nn(Cc2ccc3c(c2)OCO3)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: ZEAOAEIMQPOFMV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.45, ALogP 3.5, HBA 8, HBD 0, PSA 83.54, QED 0.44
Compound (SMILES): CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: YFUZVOLEKQFVCQ-OKCRAPNYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 600.76, ALogP 3.15, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: GPYPLTYWZZWNHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 584.72, ALogP 7.59, HBA 7, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: KPQJQFYLUIIHKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 598.7, ALogP 5.95, HBA 10, HBD 1, PSA 101.52, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: QQVSOFKHHODIKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 628.73, ALogP 5.96, HBA 11, HBD 1, PSA 110.75, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1CCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: UHOUPDXHBXXBLE-VABKMULXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 646.75, ALogP 0.54, HBA 10, HBD 6, PSA 222.86, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YPSMIMXFFGKHRC-DJQAJQEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1564.91
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1Br
InChIKey: HOHNEHSZFDCPAH-JYRVWZFOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 469.21, ALogP 4.5, HBA 4, HBD 1, PSA 79.2, QED 0.67
Compound (SMILES): CN(C)CCCOc1cccc2c(C#N)c(-c3ccccc3)c(NC3CCCCC3)n12
InChIKey: IDORXIYPTZXMBZ-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 416.57, ALogP 5.55, HBA 5, HBD 1, PSA 52.7, QED 0.49
Compound (SMILES): CN(C)CCNc1cccc2c(C#N)c(-c3ccccc3)c(NC3CCCCC3)n12
InChIKey: PLYHDJXUMHVYPP-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 401.56, ALogP 5.2, HBA 5, HBD 2, PSA 55.5, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1
InChIKey: DZTNOMYWUJQHHG-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.9, ALogP 5.79, HBA 4, HBD 1, PSA 49.46, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccnc2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: NMUODGGIMMPTCP-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.86, ALogP 5.18, HBA 4, HBD 1, PSA 53.12, QED 0.49
Compound (SMILES): CCCCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: GKAHQRUGLPWNGV-DARPEHSRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.51, ALogP 3.81, HBA 5, HBD 0, PSA 40.96, QED 0.38
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2C#N)CC1)c1ccccc1
InChIKey: ZIILEXADMQOPGL-DARPEHSRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 0, PSA 51.86, QED 0.56
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2OC)CC1)c1ccccc1
InChIKey: RRLXSFARLGMETD-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN(C)C)cc3)n2)c(OC)c1
InChIKey: PRFGCHAHYIAXCL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 557.65, ALogP 6.13, HBA 9, HBD 1, PSA 98.28, QED 0.23
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN(C)C)cc3)n2)c(OC)c1
InChIKey: JBUBKVHDFJCRSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 571.68, ALogP 6.52, HBA 9, HBD 1, PSA 98.28, QED 0.19
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: PELUCDAGCYAICS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 612.73, ALogP 5.82, HBA 10, HBD 1, PSA 101.52, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CC(NC(=O)[C@H](NCC(=O)O)C(C)C)(C(=O)NCc1ccc(C(=N)N)cc1)C2
InChIKey: XILBTDJSAIAPHB-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 525.61, ALogP 0.96, HBA 7, HBD 6, PSA 175.86, QED 0.18
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2cccnc2C1
InChIKey: LYYIHOVBKSYKLS-CGHJUBPDSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 466.54, ALogP 0.33, HBA 6, HBD 6, PSA 170.29, QED 0.22
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN)CO)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: MBVVJRJARZACKA-FQEQRRFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 832.15, ALogP 4.04, HBA 11, HBD 11, PSA 179.12, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN[C@H](CN)Cc1ccc(O)cc1)[C@@H](C)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: KXAYNAAYIPLSQX-WRXFOYDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 846.17, ALogP 4.43, HBA 11, HBD 11, PSA 179.12, QED 0.03