lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2ccccc2C(=O)NC)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: UGGHAGBYYAEHCI-KQGVQOGSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 776.67
Compound (SMILES): Sc1nnnn1Cc1ccccc1
InChIKey: KPUKRKAPMFWIBV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.25, ALogP 1.01, HBA 5, HBD 1, PSA 43.6, QED 0.72
Compound (SMILES): Fc1cccc(CN2CCN=C2S)c1
InChIKey: NNDSASCFEHXSQG-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 210.28, ALogP 1.93, HBA 2, HBD 1, PSA 15.6, QED 0.74
Compound (SMILES): CNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)c1
InChIKey: RTMLHKIXCXINOY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.42, ALogP 5.51, HBA 4, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2Cc3ccc(CN(C)C)n3Cc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: JHKGSUZURKZFET-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 570.69, ALogP 6.69, HBA 5, HBD 1, PSA 66.81, QED 0.24
Compound (SMILES): O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1cc(Br)c(C(=O)O)cc1OC
InChIKey: HWFCHCRFQWEFMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 261.07, ALogP 2.16, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)ccn1
InChIKey: OBRXWZRFHKQFNQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 474.44, ALogP 5.3, HBA 5, HBD 3, PSA 101.58, QED 0.43
Compound (SMILES): CC1(C)OC(C(C)(C)C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: DJETUOJRHYCFLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 5.41, HBA 3, HBD 1, PSA 45.05, QED 0.76
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)ccn1
InChIKey: JNWMCRIBVQCVQU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.41, ALogP 4.9, HBA 5, HBD 3, PSA 101.58, QED 0.49
Compound (SMILES): CN(C)CCN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1Cl)C2
InChIKey: YLNCPTHZHRDLCS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 632.21, ALogP 7.26, HBA 5, HBD 1, PSA 60.82, QED 0.19
Compound (SMILES): C[C@@H]1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: HVHGZTFFYDUNRF-RPWUZVMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 611.79, ALogP 4.17, HBA 8, HBD 0, PSA 96.46, QED 0.39
Compound (SMILES): CC1(C)OC(c2cccs2)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: JVSPQULNYQNSBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 5.8, HBA 4, HBD 1, PSA 45.05, QED 0.62
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: UXPYXAYLYNEFFP-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human Cathepsin G
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 523.53, ALogP 6.37, HBA 3, HBD 2, PSA 94.91, QED 0.19
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)Nc3cccnc3)c2)cc1
InChIKey: QDONEXASCIVOFP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.48, ALogP 6.8, HBA 5, HBD 3, PSA 101.58, QED 0.25
Compound (SMILES): CNC(=O)c1cncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: WMDYJFHQZUSINS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CN(C)C1CCN(Cc2ccc3n2Cc2ccccc2N(C(=O)c2ccc(NC(=O)c4ccccc4-c4ccccc4)cc2Cl)C3)CC1
InChIKey: JYQMSEKCPUABBR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 658.25, ALogP 7.8, HBA 5, HBD 1, PSA 60.82, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3ccc(CN4CCC(N5CCCCC5)CC4)n3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: BAZKFNFCVFOMJT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 698.31, ALogP 8.72, HBA 5, HBD 1, PSA 60.82, QED 0.18
Compound (SMILES): CC1(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: CKGYYSCRMPSKOV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.37, ALogP 4.78, HBA 3, HBD 1, PSA 45.05, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)ncc2C1)C(c1ccccc1)c1ccccc1
InChIKey: CLIFCEMSJRWXNM-PBJPIWIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 598.75, ALogP 4, HBA 7, HBD 3, PSA 139.54, QED 0.36
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2
InChIKey: NDBREZPDKQZQBI-MGURPGMTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki > 35100 nM (pChEMBL 4.454999923706055)
Descriptors: MW 568.74, ALogP 2.48, HBA 7, HBD 3, PSA 147.38, QED 0.42
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: YENKTYRMOJFDJW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.86, ALogP 5.94, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): O=C1c2ccccc2-c2cc3c(cc21)OCO3
InChIKey: DHARSBAXFUGPFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 224.22, ALogP 2.63, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): COC1C=CC23c4cc5c(cc4C[N+](C)(CC2OC(C)=O)C3C1)OCO5.[I-]
InChIKey: VIQFKCDBEOISJU-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 358.41, ALogP 1.9, HBA 5, HBD 0, PSA 53.99, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc3n2Cc2ccccc2N(C(=O)c2ccc(NC(=O)c4ccccc4-c4ccccc4)cc2Cl)C3)CC1
InChIKey: MJUUSDJPFULYNQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 630.19, ALogP 7.02, HBA 5, HBD 1, PSA 60.82, QED 0.22
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: LXQOQPGNCGEELI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 183.12, ALogP 1.09, HBA 5, HBD 1, PSA 112.3, QED 0.42
Compound (SMILES): Cc1cc(Cl)ccc1S(=O)(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIKey: MNHXBYXMXSZEQV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.9, ALogP 4.88, HBA 4, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: RTPVIVPHKVKHCZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 523.31, ALogP 6, HBA 4, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): COc1ccc([C@@H]2Cc3c(ccc(Br)c3OC)N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: SWYMEYHNHCWMGX-FDDCHVKYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.41, ALogP 3.63, HBA 6, HBD 0, PSA 68.31, QED 0.54
Compound (SMILES): CC1Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1
InChIKey: APOKJMJRSRBMEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 287.79, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4
InChIKey: JNRBVAXDZBMQSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 295.29, ALogP 2.45, HBA 5, HBD 0, PSA 49.69, QED 0.65
Compound (SMILES): CCn1c2c(c3cc4c(cc3c1=O)OCO4)C(=O)CCC2
InChIKey: XGGWLMSCLLZCNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.3, ALogP 2.27, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccc2ncccc12
InChIKey: NDDZXHOCOKCNBM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 174.16, ALogP 2.14, HBA 3, HBD 0, PSA 56.03, QED 0.49
Compound (SMILES): O=C(O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: USYDPWDCQLRHIY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.87, ALogP 4.57, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: RRCLIZXDPUAQLV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 523.31, ALogP 6.05, HBA 4, HBD 3, PSA 92.35, QED 0.37
Compound (SMILES): CCCC[C@H](N)C(=O)N(O)CC(=O)NCCc1ccccn1
InChIKey: CISVEFSPLNQFPS-ZDUSSCGKSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against Methionine aminopeptidase 1
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.38, ALogP 0.48, HBA 5, HBD 3, PSA 108.55, QED 0.45
Compound (SMILES): CC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: INMUMXWXTDTJDF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity against Progesterone receptor (PR) in transcriptional activation assay in human T47D breast carcinoma cell line
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 296.35, ALogP 4.39, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(=O)Nc3cccnc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NFZINQPVSSYWKG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 526.9, ALogP 7.44, HBA 4, HBD 3, PSA 92.35, QED 0.24
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCN=[N+]=[N-])CCc1ccccc1
InChIKey: LPYMQRVYNBUDBN-USXIJHARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against sialidase (influenza A virus by enzyme inhibition assay.).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.44, ALogP 0.57, HBA 6, HBD 3, PSA 170.72, QED 0.3
Compound (SMILES): C[C@@H]1CSC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: GWSDRJYGBYCJNK-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 261.35, ALogP 1.85, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC1CSC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: GWSDRJYGBYCJNK-ACGXKRRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 261.35, ALogP 1.85, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CCS(=O)(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: PRVQAJVZMNEHKT-RTWAWAEBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 563.74, ALogP 3.13, HBA 8, HBD 0, PSA 96.46, QED 0.51
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c1
InChIKey: RNJSJPFDMYEHPI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.48, ALogP 4.53, HBA 4, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc(O)c2ccccc2n1
InChIKey: DSBAJYNIVIRLCB-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.66, ALogP 0.88, HBA 8, HBD 5, PSA 188.92, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIKey: NQABUEUFRXDDFI-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 387.51, ALogP 2.42, HBA 5, HBD 4, PSA 120.96, QED 0.24
Compound (SMILES): Cc1ccc(N2CC(=O)SCC(C)C2=O)cc1
InChIKey: ORJJWXMVPDTPRE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 249.34, ALogP 2.24, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CC1SC(=O)C2CSCN2C1=O
InChIKey: QTWHVXCQSZHINS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 203.29, ALogP 0.55, HBA 4, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)cc1
InChIKey: NJYCOGNPAOHBPY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.45, ALogP 4.22, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C#N)N3CCN(C4CCCCC4)C[C@@H]3C)cc2)cc1
InChIKey: ZZGCDZZIMASOAY-DQUNLGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.64, ALogP 4.43, HBA 6, HBD 0, PSA 73.64, QED 0.63
Compound (SMILES): Cn1cc2c(n1)CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2
InChIKey: HKLXVLDFJWIKOS-HKAKYLBBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 555.75, ALogP 2.84, HBA 6, HBD 2, PSA 113.4, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1
InChIKey: LZERJKGWTQYMBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): C[C@@H]1CN(C2CCCCC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: GQMBOHPGAUQZPU-UXHICEINSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 470.64, ALogP 4.65, HBA 6, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)[C@H](C)C2)CC1
InChIKey: YPJAGLUHTJBDET-RPBOFIJWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 613.75, ALogP 6.22, HBA 5, HBD 0, PSA 60.93, QED 0.33
Compound (SMILES): Cc1cccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5ccccc5C)CC4)C[C@H]3C)cc2)c1
InChIKey: ATQAKLGDHJQRTO-SXOMAYOGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 559.78, ALogP 5.51, HBA 5, HBD 0, PSA 60.93, QED 0.4
Compound (SMILES): CCNC(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: VDIOPGCRFGFABO-RTWAWAEBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 542.7, ALogP 3.51, HBA 7, HBD 1, PSA 91.42, QED 0.6
Compound (SMILES): N=C(N)c1ccc2oc(/C=C/C=C/C=C/c3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: YJFBRKIDGCDWFF-CRQXNEITSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 396.45, ALogP 5.03, HBA 4, HBD 4, PSA 126.02, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)OCC=O
InChIKey: WZPKZEDPVINBHB-ZCFIWIBFSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined before heating
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 235.2, ALogP -0.68, HBA 8, HBD 1, PSA 112.99, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(C)c(C)c(C)cc3o2)cc1
InChIKey: CMMLREBGPOOVPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.35, ALogP 4.69, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): N=C(N)c1ccc(C2=Cc3cc(C(=N)N)ccc3S2(=O)=O)cc1
InChIKey: REHJEBAFAVFSRP-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 326.38, ALogP 1.54, HBA 4, HBD 4, PSA 133.88, QED 0.5
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)c1ccc([C@H](C)N3CCN(C4CCN(C(=O)c5ccccc5C)CC4)C[C@H]3C)cc1)OCO2
InChIKey: MCWUCXFVKUSMAV-RPBOFIJWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 619.78, ALogP 4.94, HBA 8, HBD 0, PSA 88.62, QED 0.37
Compound (SMILES): CC1SC(=O)CNC1=O
InChIKey: SKHMYCKSUJUSEE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 145.18, ALogP -0.24, HBA 3, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): N=C(N)N/N=C/c1ccc2cc(-c3ccc(/C=N/N=C(N)N)cc3)sc2c1
InChIKey: LACOGWPZIPYJQK-WDBPGAOMSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of BoNT/A light chain metalloprotease activity
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.46, ALogP 1.99, HBA 5, HBD 5, PSA 151.02, QED 0.26
Compound (SMILES): N=C(N)c1ccc(-c2csc3ccc(C(=N)N)cc23)cc1
InChIKey: VMWWDHLPNAKRQW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 294.38, ALogP 3.14, HBA 3, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3cc(C(=N)N)ccc3s2)cc1
InChIKey: PTVUEPBSVZQNED-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 337.41, ALogP 2.72, HBA 4, HBD 5, PSA 128.84, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2SC)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: GUGKWCMYXROLSY-HGNWYHMCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 766.7
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: JHKGUGIKUGELSW-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of sialidase (Flu A, 5 nM)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.35, ALogP -0.61, HBA 5, HBD 3, PSA 121.96, QED 0.54
Compound (SMILES): CCOC(=O)C1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: SWLNWRPERFZMQP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.38, ALogP 3.93, HBA 5, HBD 1, PSA 71.35, QED 0.85
Compound (SMILES): CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1
InChIKey: HIKUMGCHSRPIBA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 298.41, ALogP 4.7, HBA 4, HBD 1, PSA 45.05, QED 0.83
Compound (SMILES): CC1(C)OC(C(F)(F)F)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: AGDLFZRDAMVXKE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 338.35, ALogP 4.85, HBA 4, HBD 1, PSA 45.05, QED 0.81
Compound (SMILES): N=C(N)c1ccc2oc(Cc3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: GDNKXAVWNDFNLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.34, HBA 4, HBD 4, PSA 126.02, QED 0.34
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)[nH]2)cc1
InChIKey: NLYYZWPKTIYUOI-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 303.37, ALogP 2.92, HBA 2, HBD 5, PSA 115.53, QED 0.38
Compound (SMILES): N=C(N)c1ccc(C2=Cc3ccc(C(=N)N)cc3C2)cc1
InChIKey: KMRREDJDPNDZJC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 276.34, ALogP 2.35, HBA 2, HBD 4, PSA 99.74, QED 0.51
Compound (SMILES): Nc1ccc(N)c([N+](=O)[O-])c1
InChIKey: HVHNMNGARPCGGD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 153.14, ALogP 0.76, HBA 4, HBD 2, PSA 95.18, QED 0.35
Compound (SMILES): CC1SC(=O)C(C)(C)N(C2CCCC2)C1=O
InChIKey: YRFFURNCPYYBFT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 241.36, ALogP 2.2, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CC1SC(=O)C(C)N(C2CCCC2)C1=O
InChIKey: AEUNLQOVYCFCBB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 227.33, ALogP 1.81, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CC1SC(=O)CN(C2CCCC2)C1=O
InChIKey: ZQWCCXOGVKDRQB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 213.3, ALogP 1.42, HBA 3, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)NC1CCCCC1
InChIKey: QICFFMYGGKUOPM-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of sialidase (Flu A, 5 nM)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.37, ALogP -0.37, HBA 5, HBD 4, PSA 130.75, QED 0.56
Compound (SMILES): CCC1CCCN1CNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: RKUWDWCBTBJTQI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 561, ALogP 7.36, HBA 4, HBD 3, PSA 82.7, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cccc(C(=O)NCc4ccccc4)c3)cc2)no1
InChIKey: TXTXUCYZLZLYLX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 484.56, ALogP 6.34, HBA 5, HBD 3, PSA 105.49, QED 0.28
Compound (SMILES): CC1Nc2ccc(-c3csc(C#N)c3)cc2C2(CCCCC2)O1
InChIKey: ORBICRUQXVLSEE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 324.45, ALogP 5.23, HBA 4, HBD 1, PSA 45.05, QED 0.78
Compound (SMILES): CCCNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: QUZVAUUHBXZYSQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.51, ALogP 5.55, HBA 5, HBD 3, PSA 105.49, QED 0.45
Compound (SMILES): CCCSc1nsnc1C1=CCN(C)CC1
InChIKey: MRQUPRPEAWUIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 was determined by measuring its ability to displace [3H]pirenzepine from bovine striatal membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 255.41, ALogP 2.76, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1
InChIKey: DZFNPOZRQHNAAX-NHCUHLMSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 456.65, ALogP 4.93, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1
InChIKey: VFKYCWCBFFUIIU-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 442.63, ALogP 4.37, HBA 5, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)[C@@H](C)C3)cc2)cc1
InChIKey: RSOCHPRSLOSOOO-LEWJYISDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 456.65, ALogP 4.93, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1C(=O)NCCN
InChIKey: DJNSIUOSUSWQEG-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of sialidase (Flu A, 5 nM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.33, ALogP -3.22, HBA 6, HBD 7, PSA 192.65, QED 0.2
Compound (SMILES): CC(S)C(=O)N1CSC[C@H]1C(=O)O
InChIKey: LXQJJKNBGQICEQ-AKGZTFGVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 221.3, ALogP 0.29, HBA 4, HBD 2, PSA 57.61, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
InChIKey: PHYBFKLXQMCMNU-XFWWHTIISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against sialidase (influenza A virus by enzyme inhibition assay.).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.37, ALogP -0.41, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Average Binding Constant for CDK5; NA=Not Active at 10 uM
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): C=CCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIKey: SXUYEZYCRHATMZ-GBXCKJPGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 490.52, ALogP 4.44, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): CCCN(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIKey: ZXQCDCRQPKJQFT-GBXCKJPGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.54, ALogP 4.66, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C(C)=O)C(=O)[C@@H]2O)cc1
InChIKey: UHGWRWRWXSLVBG-LAUBAEHRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.46, ALogP 3.23, HBA 4, HBD 1, PSA 70.08, QED 0.76
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2cccc3ccccc23)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: KWKIGHPLOSHXMA-YFUDBYGISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 769.67
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3s2)cc1
InChIKey: SPCBWDMYJMBYDT-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 294.38, ALogP 3.14, HBA 3, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@]2(C)C[C@@H](C(=O)N[C@@H](CC)B3OC4C5CC(C[C@]4(C)O3)C5(C)C)n3c2ncc(NCc2cccc(C(F)(F)F)c2)c3=O)cc1
InChIKey: HBBHABDTVWCOFY-QKQHLIOXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 792.66
Compound (SMILES): CC(S)C(=O)N(C1CCCC1)C(C)C(=O)O
InChIKey: GWBYOVYUSUSAON-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 245.34, ALogP 1.55, HBA 3, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)cc1Cl
InChIKey: BHKHERHIEAOOFN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.93, ALogP 5.18, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CC(=O)N[C@H]1C(O)O[C@H](C(O)CO)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: GTBAGSPQZSDAOI-TVARTVTISA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Concentration required to inhibit beta-galactosidase enzyme by 50% from jack bean was reported
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 762.76
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
InChIKey: VFTOHJFKIJLYKN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  16690 nM (pChEMBL 4.7779998779296875)
Descriptors: MW 227.22, ALogP 2.87, HBA 3, HBD 1, PSA 63.37, QED 0.51
Compound (SMILES): CC(=O)SC(C)C(=O)N(C1CCCC1)C(C)C(=O)O
InChIKey: OIYPSORHOAVQFH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 287.38, ALogP 1.9, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): CC(S)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: RZHIRPSMSFRFJN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 231.32, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccccc3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: VPKWAUQGXHGIAK-RPWUZVMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 575.73, ALogP 4.62, HBA 7, HBD 0, PSA 79.39, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cnc2c1
InChIKey: XPAZGLFMMUODDK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of human xanthine oxidase
Measurement: IC50 = 86840 nM (pChEMBL 4.059999942779541)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): CCCN(CCc1ccc(Cc2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ICJUBDNDCIISKF-ICDZXHCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 479.58, ALogP 2.26, HBA 5, HBD 3, PSA 121.96, QED 0.48
Compound (SMILES): CCCN(CCc1ccc(C(C)C)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: XSLMSJXDVXJCAZ-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.53, ALogP 1.79, HBA 5, HBD 3, PSA 121.96, QED 0.55
Compound (SMILES): CCCN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: GECSHGIJOCAZTF-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.34, ALogP 1.97, HBA 5, HBD 3, PSA 121.96, QED 0.55
Compound (SMILES): COc1ccc2[nH]cc(CCN3CCCC3)c2c1F
InChIKey: FJCRAYWNOXUYOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was determined using [125I]- DOI as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 262.33, ALogP 2.95, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2cccnc2)NC1=O
InChIKey: AXSNBGVNNQNRRU-YOXLSHQNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1291.86
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)cc1
InChIKey: UOPWSCWEIVISCZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: In vitro inhibition of Hepatitis C polymerase.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.4, ALogP 4.67, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1CCCC1C
InChIKey: SENVOKTYIMRFIU-ZVBMGDMTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 311.34, ALogP -0.8, HBA 5, HBD 3, PSA 121.96, QED 0.63
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: GQYQVRLKCQSBAG-QOVNPHLHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 613.84, ALogP 2.63, HBA 7, HBD 6, PSA 174.96, QED 0.15
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: PSJSZNPHBFFAHS-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 577.77, ALogP 3.52, HBA 8, HBD 0, PSA 96.46, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIKey: LOTKRQAVGJMPNV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 186.1, ALogP 1.64, HBA 4, HBD 0, PSA 86.28, QED 0.52
Compound (SMILES): C[C@@H]1CN(C2CCNCC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: KSVDOWBNBPBIBU-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.62, ALogP 3.07, HBA 7, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): C[C@@H]1CN(C2CCCCC2)CCN1[C@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: GQMBOHPGAUQZPU-WOJBJXKFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 470.64, ALogP 4.65, HBA 6, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)[C@H](C)C3)cc2)cc1
InChIKey: RSOCHPRSLOSOOO-NHCUHLMSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 456.65, ALogP 4.93, HBA 5, HBD 0, PSA 49.85, QED 0.62