lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: SZKGSGOFYXVKOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCSC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCCO)c1CC
InChIKey: IYJJYEFTXABCDP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 387.5, ALogP 3.92, HBA 6, HBD 1, PSA 76.49, QED 0.69
Compound (SMILES): CCN(C(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C)c1ccccc1
InChIKey: JSVCHYCWIRWLJK-ICHIHENSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.6, ALogP 4.95, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Clc1cc(Cl)cc(COC[C@H](c2ccccc2)N2CCNCC2)c1
InChIKey: PYMMFZHBPNJQOD-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 365.3, ALogP 4.16, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CC3CC3)C[C@@H]2C)cc1
InChIKey: AYWQCTYILXHFKM-RZIGYZOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 463.67, ALogP 5.07, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3)CCC12
InChIKey: VSFAEOLUWMPHBZ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.54, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CCC2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WOJPQMHAJQJQJK-DLQOBOHJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 482.67, ALogP 5.81, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Oc1cc(Cl)c(Cl)cc1Cl
InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Oc1ccc(Cl)cc1Cl
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 163, ALogP 2.7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ILJVRJUUILWDAL-PWRODBHTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 516.64, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.12
Compound (SMILES): CCCC(CCC)C(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: ZLBWPTOIKZRGCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.38, ALogP 2.44, HBA 5, HBD 3, PSA 149.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)c2ccc(I)cc2)s1
InChIKey: CBNHHPMBIUENPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 517.35, ALogP 0.1, HBA 8, HBD 3, PSA 161.21, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: MVJGBJOMTDVGRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.43, ALogP 0, HBA 8, HBD 3, PSA 161.21, QED 0.63
Compound (SMILES): FC(F)(F)c1cc(COCC(c2cccc(Cl)c2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: XPQVVEFXDFZVJS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.85, ALogP 5.54, HBA 3, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OTLBNHZTXGDECC-PBCYIKCTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 818.82
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: DXVPYCVUSYGMPF-PBCYIKCTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 818.82
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: FMCWFOLOVQNFCC-OZILHEDHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 832.85
Compound (SMILES): CCCCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: QGBFTFIRRDZUAM-AWVRMFGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 465.68, ALogP 5.46, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(C)C[C@@H]2C)cc1
InChIKey: SZURCNILRMZXHN-OHUGHZGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 423.6, ALogP 4.29, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCNC(=O)CBr)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: KSUHXCLMFNDGPR-NUOXGPLLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Binding activity against Adenylate cyclase in bovine brain membrane using [125I]6-IHPP-Fsk as the radioligand.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 617.53, ALogP 1.76, HBA 9, HBD 4, PSA 160.49, QED 0.14
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: SSZDLLLBLRGOTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.3, ALogP 3.25, HBA 3, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CC
InChIKey: GWWOBTIPLRGIDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.53, ALogP 5.33, HBA 5, HBD 0, PSA 56.26, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CC
InChIKey: WYZGZKCWULQWSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 371.5, ALogP 4.94, HBA 5, HBD 0, PSA 56.26, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: KYLIQFFMWCKGQT-FCEKVYKBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 663.82, ALogP 2.73, HBA 7, HBD 5, PSA 198.31, QED 0.07
Compound (SMILES): CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: ZTECGOSTMUBKKB-SMIHKQSGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 659.79, ALogP 1.09, HBA 9, HBD 5, PSA 224.61, QED 0.04
Compound (SMILES): COC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: MFOXSMSRHDMOGP-ZLNRFVROSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 645.76, ALogP 0.7, HBA 9, HBD 5, PSA 224.61, QED 0.05
Compound (SMILES): CN(C(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C)c1ccccc1
InChIKey: OKVPDEXTEJGPIM-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.57, ALogP 4.56, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JZZWMWGEHSTGFZ-XUVXKRRUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 458.56, ALogP 0.61, HBA 5, HBD 4, PSA 159.98, QED 0.13
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: JBCMKCOMUDVHNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.21, ALogP 4.22, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(=O)NN(CCCc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GBQFTVLECCWXAC-BHDDXSALSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human thrombin factor (FIIa)
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.62, ALogP 1.04, HBA 5, HBD 4, PSA 159.98, QED 0.11
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)NC[C@@H]2C)cc1
InChIKey: ORJHTPASYZWOQJ-YDIMBITNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 409.57, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1ccc(CCC(=O)N2CC(=O)N3[C@@H](CC[C@H]3C(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C2)cc1
InChIKey: XEOCVMPMWBFVIV-QJQMAANRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 569.69, ALogP 0.71, HBA 8, HBD 3, PSA 173.31, QED 0.15
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccc4ccccc4c3)CC(=O)N21)C(=O)c1nccs1
InChIKey: SKLKMLRTJWBZRP-OTKIHZFJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 589.72, ALogP 2.06, HBA 7, HBD 4, PSA 161.58, QED 0.12
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: DMAAYDZJXUUROB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 422.94, ALogP 5.82, HBA 5, HBD 0, PSA 44.12, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: HGRRHNHJNFMUBA-XHEPKHHKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 870.83
Compound (SMILES): O=C(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: DPIMGXPIHCVDKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.91, ALogP 5.73, HBA 4, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): COC(=O)c1cccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)c1
InChIKey: NBZXLCUOSZMWEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.94, ALogP 5.82, HBA 5, HBD 0, PSA 44.12, QED 0.29
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LGSONVJOYHVSKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 332.85, ALogP 3.14, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: PIEHBNQXHZIETI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.4, ALogP 2.63, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1
InChIKey: NSEWQAAURSWQID-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.54, ALogP 4.28, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: VQEFALSVKDRQBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.44, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JLEFSVNCAPPYAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1OC
InChIKey: MVLPVVYJOQLEQH-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.37, ALogP 2.85, HBA 6, HBD 1, PSA 88.43, QED 0.66
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1ccc2ccccc2c1
InChIKey: BHGKYYRQGUSTGE-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.31, ALogP 3.05, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CN(CCCN(C)Cc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: CTLYRQFCRXEEEL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.36, ALogP 3.84, HBA 3, HBD 0, PSA 9.72, QED 0.66
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN(C)CCN(C)CCN(C)CCN1CCCC1
InChIKey: PLIJZOIPUXTBOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.55, ALogP 3.36, HBA 5, HBD 0, PSA 16.2, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)cc1
InChIKey: FSHSFSWCXDGVQS-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 406.57, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)c1
InChIKey: OEHMLOUHECZJOD-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 406.57, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2cccc(C)c2)c1
InChIKey: RPOZVVKJGZOPKY-PKNBQFBNSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.71
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CCc1ccc2[nH]cc(CCN)c2c1
InChIKey: HNICQKBUQQHUMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 2.23, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): Cc1ccc(C)c(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1
InChIKey: DHBSADHWKADHPQ-JGJJZIBLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 880.89
Compound (SMILES): Cc1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(C)c1
InChIKey: GBFKURPVVGQSGU-JGJJZIBLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 protease
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 880.89
Compound (SMILES): CCOC(=O)c1cc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(C(=O)OCC)c1
InChIKey: ZVDLSNQVKXRSFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human recombinant dopamine receptor D2 was determined using radioligand competition binding assay
Measurement: Ki > 43000 nM (pChEMBL 4.367000102996826)
Descriptors: MW 509.03, ALogP 6.38, HBA 7, HBD 0, PSA 70.42, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: OXNIZHLAWKMVMX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at full length rat TRPA1 transfected in HEK293F cells assessed as increase in Ca2+ influx by FLIPR calcium assay
Measurement: EC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 229.1, ALogP 1.12, HBA 7, HBD 1, PSA 149.65, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
InChIKey: UWEZBKLLMKVIPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)ccc1O
InChIKey: URAHCRSLMJYETI-NTEUORMPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.35, ALogP 2.55, HBA 6, HBD 2, PSA 99.43, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIKey: KTVVIQKGFNOEAM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.39, ALogP 3.59, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C)cc2)c1
InChIKey: BNDAMZYEXRVHDP-PKNBQFBNSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.71
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(Cl)cc2)c1
InChIKey: RWLIXQNMLUZECC-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.13
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN=C=S)[C@@]2(C)O1
InChIKey: VVJKHTANQSKZOE-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Binding activity against Adenylate cyclase in bovine brain membrane using [125I]6-IHPP-Fsk as the radioligand.
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.63, ALogP 1.79, HBA 9, HBD 4, PSA 137.68, QED 0.2
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CEMAKGYCEDBVQU-CCMAZBEPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase enzyme strand transfer process
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 905.1, ALogP 0.94, HBA 10, HBD 12, PSA 300.89, QED 0.03
Compound (SMILES): CCCC(CCC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: REPZRYUMMQISHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.46, ALogP 2.21, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): Cc1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: IQGMENHFBGCZBZ-ITVHTBEXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 866.86
Compound (SMILES): Cc1cccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1
InChIKey: MKPARQUSNGRQFS-ITVHTBEXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 866.86
Compound (SMILES): Cc1ccccc1CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: NHTWPUVEDWYFLH-ITVHTBEXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 protease
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 866.86
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(CCOCCc2ccccc2)CCN1C(=O)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: JTQMQGCPOMWXGF-KSXVSBSBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: IC50 ~ 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 746.95, ALogP 3.81, HBA 9, HBD 3, PSA 138.9, QED 0.13
Compound (SMILES): O=C/C=C/c1ccc(O)cc1
InChIKey: CJXMVKYNVIGQBS-OWOJBTEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 148.16, ALogP 1.6, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(S)cc2)c1
InChIKey: PXUCPIADCGMAPI-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.75
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C=O)cc2)c1
InChIKey: YGVVXGLFJQYZKU-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.7
Compound (SMILES): OC[C@H]1NCC[C@@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-HSUXUTPPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase assessed as production of p-nitrophenol at by spectrophotometry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIKey: UGSQUXYEAXCLHB-JURUDPSVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.57, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCNC(=O)CBr)[C@@]2(C)O1
InChIKey: ZKNXIXAZHYISHJ-AOJWNCTJSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Binding activity against Adenylate cyclase in bovine brain membrane using [125I]6-IHPP-Fsk as the radioligand.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 575.5, ALogP 1.19, HBA 8, HBD 5, PSA 154.42, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccccc1
InChIKey: HMTQHYZKAYZSKP-YADHBBJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.56, ALogP 1.46, HBA 5, HBD 5, PSA 130.47, QED 0.35
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN=C=S)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: GKSBVJZOTQROQH-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Binding activity against Adenylate cyclase in bovine brain membrane using [125I]6-IHPP-Fsk as the radioligand.
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.66, ALogP 2.36, HBA 10, HBD 3, PSA 143.75, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QFDQJGWBGDLMEH-AWGCQBATSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 804.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: RRAKHAIESIPIKE-AWGCQBATSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 804.79
Compound (SMILES): CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1
InChIKey: QOHZDEJDJNDBJB-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.7
Compound (SMILES): CCN(CC#CC#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1
InChIKey: USOJQQZZCHMWNX-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.7
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)C2CCCCC2)c1
InChIKey: NHKNQRYVWFVEPG-UKTHLTGXSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.73
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12
InChIKey: JWJOTENAMICLJG-NKJVGWOCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 528.54, ALogP 6.58, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN(C)CCN1CCCC1
InChIKey: SLSHWIBRFKMJGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 358.36, ALogP 3.5, HBA 3, HBD 0, PSA 9.72, QED 0.67
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: KLNHGSFLGAYBKI-SZPZYZBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 442.56, ALogP 1, HBA 6, HBD 6, PSA 150.7, QED 0.32
Compound (SMILES): O=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: BBPLNAPIDXLLDO-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was tested for inhibitory activity against recombinant Protein-tyrosine phosphatase 1B (human). 
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 794.32, ALogP 9.68, HBA 5, HBD 1, PSA 83.91, QED 0.16
Compound (SMILES): Clc1ccc(CCNCCNCCN2CCCC2)cc1Cl
InChIKey: PEISBNCVNNOSAK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 330.3, ALogP 2.81, HBA 3, HBD 2, PSA 27.3, QED 0.68
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C#N)c1
InChIKey: SADUBVXUWQTVGN-XYOKQWHBSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.7
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2-c2ccsc2)c1
InChIKey: RVPZMGATIUKZBS-XYOKQWHBSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.81
Compound (SMILES): C#Cc1ccc([Si](C)(C)COc2cccc(CN(CC)C/C=C/C#CC(C)(C)C)c2)cc1
InChIKey: KMORJEVUOMOPHK-ZRDIBKRKSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.71
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccc(Cl)c(Cl)c3)CC(=O)N21)C(=O)c1nccs1
InChIKey: HOFJCHLFPAHOCZ-LIXNJBPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 608.55, ALogP 2.22, HBA 7, HBD 4, PSA 161.58, QED 0.13
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C(=O)C(F)(F)F)cc2)c1
InChIKey: REWBWTJLLFPRHF-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.69
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(O)c3)CCC12
InChIKey: NOUYCYGNOBPMES-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.54, ALogP 4.24, HBA 3, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YAPUNMULEJCRPY-HDICACEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 386.45, ALogP -0.23, HBA 6, HBD 6, PSA 150.7, QED 0.33
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](O)c3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: KWWMUYWJDSLOAW-OLOOMHLZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 541.63, ALogP 0.01, HBA 8, HBD 5, PSA 181.81, QED 0.12
Compound (SMILES): Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: COZBGFUHIPXOOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was tested for inhibitory activity against recombinant Protein-tyrosine phosphatase 1B (human). 
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 563.11, ALogP 8.87, HBA 2, HBD 1, PSA 20.23, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: GHFRSFJFEXFNGH-YADHBBJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 442.56, ALogP 1.17, HBA 6, HBD 6, PSA 150.7, QED 0.29
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PXAHNSFMMQPHRE-KXEZSSGCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Competitive binding affinity against Growth factor receptor bound protein 2 was assessed using SHC(pTyr-317) phospopeptide in biacore surface plasmon resonance (SPR) method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 1065.17
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)CCc2ccccc2)c1
InChIKey: QJKLOSMKSCELCW-UKTHLTGXSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.74
Compound (SMILES): CN(CCCCN(C)CCc1ccc(Cl)c(Cl)c1)CCCCN1CCCC1
InChIKey: MQTLLDWVOYZIBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.47, ALogP 5.06, HBA 3, HBD 0, PSA 9.72, QED 0.42
Compound (SMILES): CN(CCN(C)Cc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: IVZVBQGLCWFENV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 344.33, ALogP 3.45, HBA 3, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): C=Cc1ccc([Si](C)(C)COc2cccc(CN(CC)C/C=C/C#CC(C)(C)C)c2)cc1
InChIKey: FZWMSYRZGDMOJT-ZRDIBKRKSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.72
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)cc2)c1
InChIKey: POIOVHOBWCSGOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.55, ALogP 1.96, HBA 7, HBD 3, PSA 127.05, QED 0.36
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1
InChIKey: VTUWWZYFAXSACB-LFQPHHBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.44, ALogP 4.76, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): C[C@@]12CCCC[C@]13O[C@@H]3C(=O)C(C#N)C2
InChIKey: FMXZQAROMDQACI-OFLACMMISA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 205.26, ALogP 1.82, HBA 3, HBD 0, PSA 53.39, QED 0.57
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: FAMPXKRAIPNAHQ-BGYRXZFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 46190 nM (pChEMBL 4.329999923706055)
Descriptors: MW 382.51, ALogP 1.14, HBA 4, HBD 4, PSA 110.24, QED 0.44
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FPYBEUBFEPPARH-BGYRXZFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 414.51, ALogP 0.55, HBA 6, HBD 6, PSA 150.7, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: RRGJXNYBDGUXGY-WMPKNSHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 498.67, ALogP 2.56, HBA 6, HBD 6, PSA 150.7, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VNIKIAIFGZCFAJ-HNRBIFIRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 526.72, ALogP 3.34, HBA 6, HBD 6, PSA 150.7, QED 0.2
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)NCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: XZSZPQWHOSGHDA-JVUMBYKBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 540.65, ALogP 0.66, HBA 7, HBD 5, PSA 173.61, QED 0.13
Compound (SMILES): Cc1ccc(CCC(=O)N2CC(=O)N3[C@@H](CC[C@H]3C(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C2)cc1
InChIKey: OPRYEAXUPRMWGI-YSTUSHMSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 553.69, ALogP 1.01, HBA 7, HBD 3, PSA 164.08, QED 0.16
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)Cc2ccccc2)c1
InChIKey: VIOWEXYEOUQNRZ-UKTHLTGXSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.71
Compound (SMILES): NCCNCCNCCc1ccc(Cl)c(Cl)c1
InChIKey: QPPJXTHRTYRJPM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 276.21, ALogP 1.67, HBA 3, HBD 3, PSA 50.08, QED 0.63
Compound (SMILES): NCCNCCc1ccc(Cl)c(Cl)c1
InChIKey: ODVXDOIVSLSBSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 233.14, ALogP 2.08, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): NCCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: UWFAJBPPPPFAEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 330.3, ALogP 2.89, HBA 3, HBD 1, PSA 32.5, QED 0.8
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JCIAONMFGLNKAM-SZPZYZBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 21880 nM (pChEMBL 4.659999847412109)
Descriptors: MW 442.56, ALogP 1.33, HBA 6, HBD 6, PSA 150.7, QED 0.26
Compound (SMILES): NC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIKey: FWIBHIYGJBNQCZ-FXAWDEMLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 450.97, ALogP 1.72, HBA 5, HBD 3, PSA 127.75, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIKey: PGTZOYPMRUMGFH-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 525.52, ALogP 4.01, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1
InChIKey: OQSSNFYWAFZEHG-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.08, ALogP 3.35, HBA 4, HBD 2, PSA 81.75, QED 0.53