lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XHZPGCRQIJSHAV-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 586.79, ALogP 4.62, HBA 7, HBD 2, PSA 135.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: VAQVSMUJBPTVIS-ZBAATNBSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 583.11, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: IJTODUASIQRBBU-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.57, ALogP 4.19, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): NC[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-PFDOBSCMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-FIRDEBMASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-PFDOBSCMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
InChIKey: JPMBLPVHJHQFHR-OSTLVTSRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.54, ALogP 6.02, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1
InChIKey: IFHXSMSQHPVVSF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: REQKXASGXDPANT-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 425.57, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(=O)(O)O)[C@H](O)c1ccccc1
InChIKey: KQPGDBVGEXAZAW-UKILVPOCSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibitory activity against schyphostatin of neutral sphingomyelinase (N-SMase) from bovine brain microsome
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.61, ALogP 6.85, HBA 3, HBD 4, PSA 106.86, QED 0.11
Compound (SMILES): CO/N=C(\CN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HSRXPFPQSJNQHE-FFYHKUAESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 703.5, ALogP 8.47, HBA 7, HBD 1, PSA 83.19, QED 0.13
Compound (SMILES): O=C(N[C@@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-QLVMHMETSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-VGSWGCGISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: UBPYMHQGZFVTLG-WDYNHAJCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 535.73, ALogP 4.9, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OUOSIGGTYBFYMF-IAPPQJPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 585.77, ALogP 3.87, HBA 5, HBD 4, PSA 155.66, QED 0.25
Compound (SMILES): COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: AAASNKNLMQBKFV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): Clc1nss/c1=N\c1ccccc1
InChIKey: VBEGPXRLUXVFCG-NTMALXAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.73, ALogP 3.09, HBA 4, HBD 0, PSA 25.25, QED 0.69
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)[C@H](CCCc1ccccc1)CP(=O)(O)O
InChIKey: OXBBHJALLZTSBF-SXOMAYOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.63, ALogP 4.62, HBA 3, HBD 4, PSA 115.73, QED 0.27
Compound (SMILES): CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)N(C)C(C)C)cc4c3=O)c(F)c2)cc1
InChIKey: QZIPHSUNTJRFMC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 683.81, ALogP 6.37, HBA 7, HBD 2, PSA 130.47, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FRVGAQVTZNXIME-VEBIXGAZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 659.44, ALogP 6.53, HBA 6, HBD 1, PSA 88.92, QED 0.18
Compound (SMILES): Clc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: ZKGTVROZJFXGLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCOC(=O)[C@@H](Cc1ccc(O)cc1)N1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: OFUFYXNPWNFQBY-MOYQKVPZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 835.66, ALogP 8.02, HBA 8, HBD 1, PSA 115.22, QED 0.09
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccoc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BEMWOCKAHZVMIH-YCTXJJCUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 723.53, ALogP 7.93, HBA 6, HBD 0, PSA 81.83, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccsc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HNYCTUJIKKNHPR-YCTXJJCUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 739.6, ALogP 8.4, HBA 6, HBD 0, PSA 68.69, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3nn[nH]n3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CGWJCDGSTFDBEP-KFZUGWGMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 725.51, ALogP 5.85, HBA 8, HBD 1, PSA 123.15, QED 0.18
Compound (SMILES): Fc1ccc2[nH]c(CN3CCN(c4ccccn4)CC3)cc2c1
InChIKey: PQOIDBZLMJMYCD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro effective concentration tested on HEK293 cells co-transfected with rat Dopamine receptor D4 using FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC=C(C)C)cc1F
InChIKey: WMJROOXFIHSOGZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 663.77, ALogP 6.07, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DXVJRTIPBNBLLB-BJMVGYQFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.23, ALogP 1.56, HBA 5, HBD 2, PSA 117.62, QED 0.6
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HGQWELUICNQGJS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 578.72, ALogP 4.16, HBA 7, HBD 2, PSA 135.99, QED 0.27
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZTOAQHWPKLYUKM-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.69, ALogP 3.91, HBA 7, HBD 2, PSA 135.99, QED 0.29
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC
InChIKey: RFUGMMCRDMJZMS-QBFSEMIESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cncn3)=CCC12
InChIKey: CWWOHKJKERHVSH-KJBVPOJVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: GRGYFXDAOZBGPF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2S using radioligand [3H]spiperone
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCCCN(C)C)cc1
InChIKey: DKPQMSLWGNDZTO-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 587.81, ALogP 3.25, HBA 6, HBD 5, PSA 139.87, QED 0.1
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: KJXGSCVSIAVYKU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CP(=O)(O)O
InChIKey: WFOYCJYFLJCILB-RTWAWAEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 496.54, ALogP 2.85, HBA 4, HBD 5, PSA 153.03, QED 0.25
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(CCC)c1=O
InChIKey: WDTJCQXFAJILPY-VAWYXSNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 352.44, ALogP 2.89, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SQYFJGBLPQOYQQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 558.73, ALogP 4.18, HBA 7, HBD 2, PSA 135.99, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: WFQFQAQNCYHBTC-FUJFQHJFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChIKey: GPQLHGCIAUEJQK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)C1CCC(N(C)C(C)=O)CC1
InChIKey: AAIWNEBXEQQZCB-VNXZQDSDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.63, ALogP 1.41, HBA 4, HBD 3, PSA 134.12, QED 0.25
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cncn3)=CCC12
InChIKey: OPPZNEHAUJDDQH-CEJNIXRPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat Cytochrome P450 17A1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: IRHVKGPETODEAT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration against human Dopamine receptor D4
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 292.39, ALogP 2.89, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC(C)C)cc1F
InChIKey: BAECZQGANVQWAS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 665.79, ALogP 5.16, HBA 8, HBD 2, PSA 139.7, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: QFAHRFZHXJVCDW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 665.79, ALogP 6.15, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1OC
InChIKey: PJRWXHDCKWSIRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(=O)O)cc1
InChIKey: CXBAZJDTLXTASG-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 571.74, ALogP 3.56, HBA 5, HBD 4, PSA 155.66, QED 0.26
Compound (SMILES): CCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: HYXATKXFYHEOJR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 679.77, ALogP 5.14, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c(=O)c2c1
InChIKey: PDKBQXLATJDSCB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 645.69, ALogP 5.21, HBA 7, HBD 3, PSA 139.26, QED 0.2
Compound (SMILES): CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)NC(C)C)cc4c3=O)c(F)c2)c(F)c1
InChIKey: FRKWBPZUTQTJCZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 687.77, ALogP 6.16, HBA 7, HBD 3, PSA 139.26, QED 0.16
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)c1
InChIKey: OYPFPMBBUXREEU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.52, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UJVWAHYAKCSETP-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.75, ALogP 4.55, HBA 7, HBD 2, PSA 135.99, QED 0.24
Compound (SMILES): CCCCCCCN(C)C(=N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: BCUWYGBYMHYDRM-FYJGNVAPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonistic activity against 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 329.45, ALogP 3.63, HBA 3, HBD 4, PSA 87.5, QED 0.26
Compound (SMILES): COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1C
InChIKey: QXJMWAGIFVRLTO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12
InChIKey: YIWNIULQOQYDHI-CEJNIXRPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat cytochrome P450 17A1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
InChIKey: JBDFGDJIQMKOLL-QGSFHLTQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat Cytochrome P450 17A1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.48, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: ATPCXZFSRSVMMW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration against human Dopamine receptor D4
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCC(Cc1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BVLBVQUFUDMCEW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 5.96, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(C)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QBQWUWIDZFTTLW-KTPANICASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 691.49, ALogP 7.54, HBA 7, HBD 0, PSA 72.07, QED 0.13
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZZFJEAWXKJAJIS-AASALYGKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 677.46, ALogP 7.94, HBA 7, HBD 1, PSA 83.19, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(=O)OCc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VMUJISIYYNPJBE-RDBHFRHXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 791.6, ALogP 7.88, HBA 7, HBD 0, PSA 94.99, QED 0.09
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(=O)n1O
InChIKey: MVMRFDFKPNDLQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.04, ALogP 1.23, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CNCCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-AVRDEDQJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)O
InChIKey: CJMWBHLWSMKFSM-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 205.17, ALogP 1.09, HBA 4, HBD 3, PSA 101.55, QED 0.38
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)cc1
InChIKey: FNCOVSWSZZVFBQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 707945.8 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 170.17, ALogP 1.82, HBA 3, HBD 1, PSA 67.81, QED 0.65
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): C[C@H](Cc1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JGPZDCPWUMWMJI-GOSISDBHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FRDDXKUSVLZWRL-BERJDBMDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 735.5, ALogP 7.09, HBA 8, HBD 1, PSA 109.37, QED 0.12
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested in a cellular assay measuring forskolin-induced cyclic AMP accumulation in 293 cells transfected with the human NPY5 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JVSRYBVSQFIXMI-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: RMBZABLUXSWSNA-HZFUHODCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 690.85, ALogP 1.93, HBA 9, HBD 6, PSA 209.12, QED 0.04
Compound (SMILES): CCOc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: XFFVNHMBLAXNOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.43, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): Clc1ccccc1N1CCN(Cc2nc3ccc[nH]c-3n2)CC1
InChIKey: SVZAUKNERKCTTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.82, ALogP 2.89, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)O
InChIKey: AFVLVVWMAFSXCK-VMPITWQZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.17, ALogP 1.38, HBA 3, HBD 2, PSA 81.32, QED 0.54
Compound (SMILES): CO/N=C(\CN(CCF)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QQEUFCBFNCEBTH-UVIULGBXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 767.51, ALogP 7.43, HBA 8, HBD 1, PSA 109.37, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DMPBNZKYHOVYRU-HSMZZXILSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 749.52, ALogP 7.48, HBA 8, HBD 1, PSA 109.37, QED 0.11
Compound (SMILES): CNC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: SIXGXRZCYDCNFL-XWHHLFAASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 578.53, ALogP 1.92, HBA 10, HBD 7, PSA 219.79, QED 0.15
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: ILCZWQUJENBNHZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 301.31, ALogP 3.06, HBA 5, HBD 0, PSA 71.82, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(Br)ccc(Cn3ccnc3)c12
InChIKey: FSWPWGQUEZXZFV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome cytochrome P450 19A1 aromatase
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.19, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): N=C(N)c1ccc(CCC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: SZSTYZLOARLHRK-MEKGRNQZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for its inhibitory potency against plasmin
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 716.88, ALogP 3.47, HBA 8, HBD 4, PSA 199.44, QED 0.21
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PEXFKSJDXSBOLP-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 500.41, ALogP 0.5, HBA 7, HBD 6, PSA 213.52, QED 0.19
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): CS(=O)(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: DKOCZDDCSUQYTF-AGVRXMCOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.16
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NBJOVNZRQQUMDG-GANGTWLCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 685.52, ALogP 7.55, HBA 5, HBD 0, PSA 68.69, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSZGGGOZKNJLSY-RBUJZUCOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 728.55, ALogP 6.39, HBA 7, HBD 0, PSA 81.16, QED 0.2
Compound (SMILES): C=CCOc1ccc2ccc(=O)oc2c1
InChIKey: KWNHWLBNDYLDEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1)C(N)=O
InChIKey: XWNQRYAPQUFUMS-VXKWHMMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was evaluated for its potency to inhibit the interaction between Growth factor receptor bound protein 2 and phosphotyrosine-containing peptides derived from Shc Y317
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 648.61, ALogP 0.24, HBA 9, HBD 8, PSA 275.49, QED 0.1
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UKDMDCIRQTXGLS-BNGYBGILSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 558.77, ALogP 7.01, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(c3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JHELCNUBUCOOEC-MXJFGAHCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 720.53, ALogP 7.74, HBA 6, HBD 0, PSA 81.58, QED 0.15
Compound (SMILES): CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-SUFYPKAWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UZIMPODCTDOSBR-ZYKAFZOCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 700.5, ALogP 5.63, HBA 6, HBD 1, PSA 111.78, QED 0.23
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN([C@H](CO)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ROETYKQAPNITRN-GAOIYXDDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 730.52, ALogP 4.99, HBA 7, HBD 2, PSA 132.01, QED 0.22
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human recombinant PYK2 by ESI-MS analysis
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Br)c1
InChIKey: NQSWDDBATNLGJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 427.17, ALogP 2.91, HBA 3, HBD 2, PSA 89.26, QED 0.58
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(=N)NO)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WBTKINCCINTBEY-KFZUGWGMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 715.51, ALogP 6.1, HBA 7, HBD 3, PSA 124.8, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CCNS(C)(=O)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OPGIRYHKVMNCBN-RUEZRPTRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 764.6, ALogP 5.69, HBA 7, HBD 1, PSA 114.86, QED 0.2
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(C)(C)O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZOWPPIOEPFAGCI-RUEZRPTRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 715.55, ALogP 6.91, HBA 6, HBD 1, PSA 88.92, QED 0.19
Compound (SMILES): CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AAKDPDFZMNYDLR-XZBKPIIZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Glycosidases (isomaltase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.35
Compound (SMILES): c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: KLLLJCACIRKBDT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 193.25, ALogP 3.83, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): O=C(N[C@@H]1C2CCC(C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-YPBHZARMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(N[C@@H]1CN2CCC(CC2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-NFQMXDRXSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1
InChIKey: DXLZSIXOWQELJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.72, ALogP 2.8, HBA 3, HBD 2, PSA 89.26, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIKey: VUNGWWRBVPWOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: ADXHVFSQNHTOFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.33, ALogP 1.86, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AORXTDSJOOFVRB-IWSPIJDZSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of Glycosidases (lactase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54