lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VFBRUMHJLLKXHR-BVBILCAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 501.67, ALogP 3.92, HBA 4, HBD 3, PSA 95.66, QED 0.58
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)c1nc2ccccc2o1
InChIKey: USGUIZQPBLITAR-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 568.52, ALogP 1.56, HBA 10, HBD 5, PSA 226.09, QED 0.16
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: DKWZZPNPMONVAM-DQEYMECFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 586.54, ALogP 4.93, HBA 6, HBD 5, PSA 162.24, QED 0.14
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: QCXQRVQRFRSCLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 549.63, ALogP 5.88, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)cc2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: HHAHHFFADDXEEC-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 583.11, ALogP 3.66, HBA 8, HBD 4, PSA 149.87, QED 0.24
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12
InChIKey: YTMAQHHWGOVABH-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.78, ALogP 1.95, HBA 5, HBD 2, PSA 104.16, QED 0.65
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12
InChIKey: YTMAQHHWGOVABH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.78, ALogP 1.95, HBA 5, HBD 2, PSA 104.16, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1CO
InChIKey: IKCJFOHBTHZLPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.37, ALogP 2.84, HBA 5, HBD 2, PSA 98.21, QED 0.64
Compound (SMILES): CCc1cn2c(NCC(C)=O)nc(-c3ccccc3)nc2n1
InChIKey: TXGOBCSSUGPHCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 2.35, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1CO
InChIKey: KRHRIRZHIARKBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.82, ALogP 3.35, HBA 5, HBD 2, PSA 98.21, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1CO
InChIKey: NSHHMWCQJXIHES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 476.27, ALogP 3.46, HBA 5, HBD 2, PSA 98.21, QED 0.6
Compound (SMILES): O=C(NC1CCN(CC2CCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: OJFDFZDJBGCLLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.62, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)n1
InChIKey: FFERIMSSXPDFOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.56, ALogP 3.55, HBA 4, HBD 2, PSA 65.46, QED 0.77
Compound (SMILES): CC(CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: MCBNZMRZUYBCAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 254.35, ALogP 1.92, HBA 4, HBD 1, PSA 50.63, QED 0.38
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1ccncc1)CC2
InChIKey: BERJRHQIPAWMTI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.41, ALogP 3.19, HBA 6, HBD 1, PSA 66.55, QED 0.6
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: OYOQIJPHFVGZAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 318.81, ALogP 2.57, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): Fc1ccc(CCN2CCC3(C=Cc4cc(F)ccc4O3)CC2)c(F)c1
InChIKey: HTKIFNUUHOERMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.39, ALogP 4.59, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccccc1
InChIKey: WBTAHXUCBNIOHJ-WWEDSPNTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 499.66, ALogP 4.34, HBA 3, HBD 1, PSA 83.71, QED 0.5
Compound (SMILES): O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: GWOFUCIGLDBNKM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.81, ALogP 3.14, HBA 6, HBD 3, PSA 91.68, QED 0.58
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: IVDPZUHWAICFCI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 392.8, ALogP 3.18, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)O)cc1
InChIKey: XXZSVWMGWAHXHS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.43, ALogP 2.28, HBA 6, HBD 2, PSA 146.92, QED 0.51
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MVKXNUAZLQCMIS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.45, ALogP 2.83, HBA 6, HBD 2, PSA 129.85, QED 0.34
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: LLUNUQDALGKEIJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.4, ALogP 1.38, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: SOEJFPRFUJUHDW-QITLCBANSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12)C1CCCC1
InChIKey: MGGUVXIOYHCEOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 383.46, ALogP 4.59, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F
InChIKey: MGYXHBLZZIWHEY-CLOONOSVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.53, ALogP 3.81, HBA 4, HBD 3, PSA 78.59, QED 0.57
Compound (SMILES): CC(C)c1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: OFPIEKUICFGVGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 349.44, ALogP 4.04, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccsc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: DUJZVZNVMYQVAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 398.57, ALogP 3.91, HBA 4, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(F)c2)cc1CO
InChIKey: UZBWSCAZNXXCTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.37, ALogP 2.84, HBA 5, HBD 2, PSA 98.21, QED 0.64
Compound (SMILES): COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1
InChIKey: AUTYMDYSWZPNAO-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 434.45, ALogP -1.4, HBA 7, HBD 3, PSA 159.34, QED 0.4
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIKey: BXAQOWOZHVENQM-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.42, ALogP -1.31, HBA 6, HBD 5, PSA 194.19, QED 0.23
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12
InChIKey: ZSVQUSFCJUITKQ-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 304.78, ALogP 2.04, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): NCCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: QEUNDODSNWYTBN-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.45, ALogP -1.09, HBA 6, HBD 4, PSA 170.34, QED 0.36
Compound (SMILES): CCC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIKey: ZCDGGGMLNYNTDX-SOYKGTTHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 608.68, ALogP 8.62, HBA 4, HBD 2, PSA 80.56, QED 0.1
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccc(F)cc4O3)CC2)c(F)c1
InChIKey: RJHAJYOHAGENKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12
InChIKey: MDNRLBJVVXKURL-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 3.68, HBA 5, HBD 3, PSA 124.81, QED 0.33
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: DTZNDJBEGDTKCC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.24, ALogP 3.83, HBA 5, HBD 3, PSA 124.81, QED 0.37
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: ILEWHNIGBOCHFV-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.33, ALogP 2.8, HBA 5, HBD 3, PSA 124.81, QED 0.39
Compound (SMILES): N=C(N)NCc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: VJKORSBWUAIYSD-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)Nc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIKey: QNAZZNDAFAAQKP-NTISSMGPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(NC(=N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: KGQCYFLHOPQKND-FERBBOLQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 529.64, ALogP 2.81, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc12
InChIKey: CBYBYXMTWANDTJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.45, ALogP 2.83, HBA 6, HBD 2, PSA 129.85, QED 0.34
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc1)O2
InChIKey: OUOHCCLYSSBSLR-BRKUKBBPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 579.69, ALogP 6.82, HBA 6, HBD 3, PSA 105.09, QED 0.18
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSCc1ccccc1Cl
InChIKey: NAJZBQCCBCKDIT-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 623.07, ALogP 2.09, HBA 10, HBD 5, PSA 212.95, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)n1cccc1
InChIKey: TXZQLIIAZDRDKP-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 418.49, ALogP 3.63, HBA 4, HBD 2, PSA 82.77, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)C
InChIKey: CMMDLQPRTVGRCP-NWVWQQAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 494.64, ALogP 2.25, HBA 5, HBD 4, PSA 124.76, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: SRNHSTWHMJIPBN-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 444.52, ALogP 3.8, HBA 4, HBD 3, PSA 72.8, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCC[C@@H]1CCO
InChIKey: MXJQBTKRTZFXOM-PMPSAXMXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 394.49, ALogP 0.86, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccncc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: ODALTOXTLZKACI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2cccnc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: SQSAXGWIZUBYJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1
InChIKey: GLAINAZGDXQPHT-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 443.54, ALogP 3.67, HBA 4, HBD 3, PSA 78.59, QED 0.6
Compound (SMILES): COC(=O)C[C@@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
InChIKey: CRFQJHNXTNBRQR-CYBMUJFWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 433.42, ALogP -1.61, HBA 7, HBD 4, PSA 183.19, QED 0.21
Compound (SMILES): NCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: BLYNAXCUGJLQAA-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.42, ALogP -1.48, HBA 6, HBD 4, PSA 170.34, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: QNBBONUOVHBLSG-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 451.52, ALogP 5.6, HBA 4, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4cccc(F)c4O3)CC2)c(F)c1
InChIKey: GIUIKVQZCWGRMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): NCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: CBELHQKPOFWOOH-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.4, ALogP -1.53, HBA 6, HBD 4, PSA 170.34, QED 0.4
Compound (SMILES): CC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIKey: WLQPPALUSRVBEY-WCWDXBQESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Compound was tested in vitro for inhibitory activity against type 2 5-alpha reductase Isozyme homogenated from rat epididymis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 594.66, ALogP 8.23, HBA 4, HBD 2, PSA 80.56, QED 0.11
Compound (SMILES): CC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1
InChIKey: NEMDNWMQAPMOSM-OCEACIFDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 558.68, ALogP 7.95, HBA 4, HBD 2, PSA 80.56, QED 0.12
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SCFHGNMHMPSWDS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 545.64, ALogP 6.35, HBA 5, HBD 3, PSA 104.31, QED 0.16
Compound (SMILES): Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: OBEYMPYDVQYKGH-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 545.64, ALogP 6.28, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc(Br)cc1
InChIKey: YOARGBHUDXYTJE-MHWRTBLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 578.55, ALogP 5.11, HBA 3, HBD 1, PSA 83.71, QED 0.4
Compound (SMILES): O=P(O)(O)CNC(Cc1ccc2c(c1)Cc1ccccc1-2)c1nnn[nH]1
InChIKey: GMVORDUXJHSXTM-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.34, ALogP 1.78, HBA 5, HBD 4, PSA 124.02, QED 0.38
Compound (SMILES): CC(OC[n+]1ccn(C)c1/C=N/O)C1CCCCC1.[Cl-]
InChIKey: DASGWSCKUOEYLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 266.37, ALogP 2.06, HBA 4, HBD 1, PSA 50.63, QED 0.38
Compound (SMILES): Cn1cc[n+](COCC2CCCCC2)c1/C=N/O.[Cl-]
InChIKey: KATMQOFDULSKOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 252.34, ALogP 1.68, HBA 4, HBD 1, PSA 50.63, QED 0.37
Compound (SMILES): CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1
InChIKey: LTQRPVFZQDTKGR-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 494.59, ALogP 5.6, HBA 5, HBD 2, PSA 88.52, QED 0.25
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N
InChIKey: GTXYIOXMYVVGEC-SYGMWZTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Ki value determined against Opioid receptor kappa 1 using [3H]U69, 593 at the Kd concentration 0.95 nM
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 284.4, ALogP 3.22, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: BNMHWGJBZGPFLG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 721.34, ALogP 5.59, HBA 6, HBD 2, PSA 129.85, QED 0.12
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1csc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c1)C(=O)CSCc1ccccc1Cl
InChIKey: GLQGBIUHNGLPEY-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 627.12, ALogP 3.36, HBA 9, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCC[C@@H]1CC1CC1
InChIKey: VEDUWGNJXRLFHV-SQNIBIBYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.53, ALogP 2.28, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC#N
InChIKey: DHJAHFWTVDJKOO-SEFLRBGSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Ki value determined against Opioid receptor kappa 1 using [3H]U69, 593 at the Kd concentration 0.95 nM
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 270.38, ALogP 2.83, HBA 3, HBD 1, PSA 47.26, QED 0.9
Compound (SMILES): C=CC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: VFMQDJMQHYADNQ-ULQDDVLXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.51, ALogP 2.05, HBA 4, HBD 3, PSA 86.71, QED 0.47
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: JHWQHWQWPOUPOL-AWEZNQCLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.33, ALogP 1.42, HBA 5, HBD 5, PSA 149.1, QED 0.35
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: AQONBFMXHUIOEN-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.51, ALogP 3.48, HBA 6, HBD 1, PSA 121.06, QED 0.41
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: WBLCYZLPPWOMON-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.44, ALogP 3.41, HBA 5, HBD 1, PSA 117.82, QED 0.47
Compound (SMILES): Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: YRRVEDQQANFYHX-NLFFAJNJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 443.54, ALogP 3.67, HBA 4, HBD 3, PSA 78.59, QED 0.6
Compound (SMILES): O=C(CCCN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: PNYKTOLTLVTHTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.49, ALogP 3.73, HBA 4, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): Cc1cn2c(NCC3CCCCC3)nc(-c3ccccc3)nc2n1
InChIKey: CPUVAWGVKDVBDZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.43, ALogP 4.09, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): O=C(NC1CCN(CC2CCCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ANXXZECPSLPAFT-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Ability to inhibit binding of [3H]NMS was determined by receptor binding assay using membranes from chinese hamster ovary (CHO) cells expressing cloned Muscarinic acetylcholine receptor M3
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.6, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): Cc1cn2c(NC3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: SUVBNOIILHXKCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 293.37, ALogP 3.45, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: INHVEWGDJNLCCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 390.45, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): N#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: NPJOTTITGQHAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: OJNQCUZKRUOLMJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.27, ALogP 3.57, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1
InChIKey: RWGVSRQXGMSYRZ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.42, ALogP 2.58, HBA 5, HBD 2, PSA 112.78, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1cccnc1
InChIKey: QHKQIPCBIONNNA-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.66, ALogP 2.1, HBA 10, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)o1)C(=O)CSCc1ccccc1Cl
InChIKey: KCYRHEUMORWGHJ-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 611.05, ALogP 2.89, HBA 9, HBD 5, PSA 200.31, QED 0.18
Compound (SMILES): Cc1ccccc1CN1CCC(NC(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIKey: KRCWDAGTDHZOFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: CJDXHNZNBXVNIP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.54, ALogP 3.85, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC#N
InChIKey: SJIZBTMQJSTRNH-LNTUIOFPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 256.35, ALogP 2.44, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): c1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: HAULFEWWRJNEKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.44, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O)C(=O)O
InChIKey: DIMICEBZHGBESR-MHTVFEQDSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 420.36, ALogP 1.81, HBA 5, HBD 5, PSA 149.1, QED 0.35
Compound (SMILES): O=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2
InChIKey: MWKPULBVVRSUJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 391.48, ALogP 3.76, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C1NCCN1CCN1CCC(S(=O)(=O)c2ccccc2)CC1
InChIKey: CCFCIFUXOWLDJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 337.44, ALogP 0.95, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc12
InChIKey: OLYLZZQOHLJXFS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.44, ALogP 3.41, HBA 5, HBD 1, PSA 117.82, QED 0.47
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: YPIODQRZHCEAGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): NCc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: PQLJILRFRUEHRW-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.57, ALogP 3.55, HBA 4, HBD 3, PSA 78.59, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XFTLHKDSWBEMSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 329.47, ALogP 3.17, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
InChIKey: CRYXEQGCGZTMIV-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.45, ALogP -1.22, HBA 7, HBD 4, PSA 183.19, QED 0.21
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1cnc2ccccc2c1
InChIKey: LGJZQZFSGWSQNO-VBDKILDKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 550.7, ALogP 4.89, HBA 4, HBD 1, PSA 96.6, QED 0.34
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)O)cc1
InChIKey: JFWOFWRWKXGIMI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.42, ALogP 2.46, HBA 6, HBD 1, PSA 134.89, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)O)cc1
InChIKey: LYZDQVSPENJBHK-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 394.41, ALogP 2.27, HBA 6, HBD 1, PSA 127.05, QED 0.54
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: GCVZBRULNGAXOG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.86, ALogP 2.04, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: ICCAPQVBVNHAEX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.38, ALogP 3.39, HBA 9, HBD 1, PSA 169.96, QED 0.36
Compound (SMILES): CCOC(=O)c1c(O)c(O)nc2ccccc12
InChIKey: NGBBSZVWDWXFQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.22, ALogP 1.82, HBA 5, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1
InChIKey: NQWKKVJOEVKIHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CC(=O)NCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)ccc1S(N)(=O)=O
InChIKey: GTYHRYBZFSGLDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 472.88, ALogP 3.5, HBA 5, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)N(C)C
InChIKey: PRLDSOUJDJOOFI-ZEQRLZLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 451.61, ALogP 3.35, HBA 4, HBD 2, PSA 72.88, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: DZNPKDVRRVUXBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 365.45, ALogP 3.45, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
InChIKey: ASKBYBNQNYTQNX-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 423.56, ALogP 2.75, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCc3ccc(F)cc3F)CC1)O2
InChIKey: ORRBREIXBAIZTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 373.44, ALogP 4.38, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: XRDCEFYZBWNYJD-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.39, ALogP 1.96, HBA 6, HBD 2, PSA 155.12, QED 0.5
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: BYFGXTUYWNOQIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: XBPHQBHEHZWXJN-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.4, ALogP 1.38, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: FJMFYVOMLSWPCY-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.45, ALogP 1.64, HBA 7, HBD 3, PSA 158.95, QED 0.32
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: CSBBYUZQQAEEFE-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase (ChC) using a linear regression program
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.84, ALogP 2.24, HBA 8, HBD 2, PSA 172.99, QED 0.34
Compound (SMILES): COC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(C(=N)N)cc2)[C@@H](CC(=O)O)C1=O
InChIKey: RXIOXTFLJJOEFS-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 433.42, ALogP -1.61, HBA 7, HBD 4, PSA 183.19, QED 0.21