lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2F)C1=O
InChIKey: HEEJTBJFKMOMFO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Tested for its selectivity against human Cholecystokinin type A receptor isolated from a human gallbladder cDNA library and stably transfected into a COSM6 cell line (n=1)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.54, ALogP 3.79, HBA 4, HBD 2, PSA 102.06, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C[C@H]21
InChIKey: IUJFZAIAEZRGHJ-VEYUFSJPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membranes using [3H](+)-pentazocine as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.58, ALogP 4.31, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CCCCC3)CC2C(=O)NO)cc1
InChIKey: XJFYJIMKKGZKGX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.58, ALogP 2.69, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cc(F)ccc3C)CC2C(=O)NO)cc1
InChIKey: YPEMWYFQTIBRAB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.55, ALogP 2.87, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGDNGUNKHWRLQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 424.93, ALogP 4.86, HBA 4, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cc(Cl)c(Cl)cc1N=C=S)[C@H](CN1CCCC1)c1ccccc1
InChIKey: NSJVYGCMDQRINS-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VYDBTNADENXYSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 460.96, ALogP 5.2, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): NCCCC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXTLPCYBROBSBS-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 569.66, ALogP -1.81, HBA 8, HBD 8, PSA 217.77, QED 0.1
Compound (SMILES): O=C(NC1CCCC1)P(=O)(O)O
InChIKey: CYCCYWRSDZSMIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 193.14, ALogP 0.82, HBA 2, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(NC1CCC1)P(=O)(O)O
InChIKey: UILNVWQPBYOCJX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.11, ALogP 0.43, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): COc1cc(-c2ccccc2)nc2nc(C)ccc12
InChIKey: YCKHYNHAPZIJKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.61, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Oc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: UYSLLPSTKAYJAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): Cn1ncnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: CLSRMUGSDHADPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CN1CCC(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O
InChIKey: NLEVDCFBQNJLSW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.62, ALogP 4.61, HBA 6, HBD 0, PSA 59.19, QED 0.39
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: CBFLLWSFCPBXDU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): N[C@@H](CC1CCCCC1)C(=O)N1CCCC1
InChIKey: MGRBWAQKODFLLG-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 224.35, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SPHRCFFKJXRWLW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 489.56, ALogP 3.59, HBA 8, HBD 0, PSA 81.31, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4cccnc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: AHIOIWMCDDMDRL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: SBMCXVUSNRZQAG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.68 nM (pChEMBL 8.119999885559082)
Descriptors: MW 676.81, ALogP 6.47, HBA 9, HBD 0, PSA 99.27, QED 0.14
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FVDPLVKCBNWFME-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.52, ALogP 4.66, HBA 6, HBD 0, PSA 62.67, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: KNLXBMUXNMBWBW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.57, ALogP 4.2, HBA 7, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-YBKDWAIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1182.31
Compound (SMILES): C[C@H]1CN(CCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DGEXSDIRTDWGOA-HNAYVOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 315.48, ALogP 4.3, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CNC(=O)P(=O)(O)O
InChIKey: DKRGQDKOWKPDBY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 139.05, ALogP -0.5, HBA 2, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): CCCCNC(=O)P(=O)([O-])O.[Na+]
InChIKey: XZWWCSRZYGUJCH-UHFFFAOYSA-M
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): Cc1ccc2c(Cl)cc(-c3ccccc3)nc2n1
InChIKey: CMSOCFLZPHQUAD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.72, ALogP 4.26, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: YMAOXQVSFQEHJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): O=C(N1CCCCC1)P(=O)(O)O
InChIKey: LPCNDTNDDXIPDM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 193.14, ALogP 0.77, HBA 2, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): CCCCN(CCCC)C(=O)P(=O)(O)O
InChIKey: NEQAQLUTBGWNLE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 237.24, ALogP 2.19, HBA 2, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): COc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WWOBOTABDQDBGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CCOc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: XFBOFPZZZNBLGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 266.3, ALogP 3.4, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Oc3ccccc3)ccc12
InChIKey: SLZVBIPBLILWAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.34, ALogP 4.79, HBA 4, HBD 1, PSA 55.24, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccccc5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
InChIKey: WYLMUYOKAITMJI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 744.89, ALogP 6.67, HBA 10, HBD 0, PSA 112.43, QED 0.1
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIKey: PVOZTVLKZYEWDB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.52 nM (pChEMBL 8.1899995803833)
Descriptors: MW 740.82, ALogP 7.3, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: FFQNIRWMHOFXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-BLIZRMSTSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-receptor 2 (KDR)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-XIFFEERXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against human cloned Tachykinin receptor 3 expressed in MEL cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: ADZSGFZICHOKOJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 668.84, ALogP 5.87, HBA 9, HBD 0, PSA 95.36, QED 0.12
Compound (SMILES): O=C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: RDECIIJACWTCQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 235.22, ALogP 1.99, HBA 2, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): Cn1nnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KZPAEJGLSCXYBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: WOYBCGRCOVCAFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CC(C)NC(=O)P(=O)(O)O
InChIKey: ZBIIKTYRXGHZSP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): O=C(N1CCOCC1)P(=O)(O)O
InChIKey: XUDXDIFMUCLQQH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 195.11, ALogP -0.38, HBA 3, HBD 2, PSA 87.07, QED 0.56
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ncccc12
InChIKey: IPVMHKHKTQYJIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(F)ccc12
InChIKey: JYUCERXIHOMWBK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical membranes
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): O=C(NC1CCCCCC1)P(=O)(O)O
InChIKey: PZCAQCXIXVTXSS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.19, ALogP 1.6, HBA 2, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): O=C(NCC1CCCCC1)P(=O)(O)O
InChIKey: XBMRQHZMWARLEG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 221.19, ALogP 1.45, HBA 2, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: WEDYEBJLWMPPOK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 218.2, ALogP 2.9, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: IVQOPWPGYZWSKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 484.58, ALogP 4.43, HBA 5, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: TZOUCQOJXCRYRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.58, ALogP 4.43, HBA 5, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): Cn1nncc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: VHHAXHJBNHCDMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CCn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: NEBSYJAENXRLFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.61, ALogP 4.25, HBA 6, HBD 1, PSA 71.22, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: DUTDDZFCPPOWFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: ZVIMMGQTBAKKGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 301.14, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3F)nc2n1
InChIKey: AXHXSGOIYWBQTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CC(C)c1ccccc1Nc1ncnc2c1ncn2[C@H]1OC(CO)C(O)C1O
InChIKey: AEIAQTQSFDKUPO-SRMCDNDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 385.42, ALogP 1.3, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): O=C(NC1CCCCC1)P(=O)(O)O
InChIKey: QQRCALUVCOFAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.17, ALogP 1.21, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccccc2)c1
InChIKey: HIMYFSLMYAONKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 359.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): CCn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: CJGRIFQTJRPEFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 501.61, ALogP 4.25, HBA 6, HBD 1, PSA 71.22, QED 0.41
Compound (SMILES): C[C@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1
InChIKey: INIUOCWMNJACSH-QFIPXVFZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.3 expressed in Xenopus oocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.58, ALogP 5.71, HBA 4, HBD 2, PSA 80.32, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: DMWVGXGXHPOEPT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2 in the presence of 100uM ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.41, ALogP 5.18, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): CCN(CC)C(=O)P(=O)(O)O
InChIKey: DCJBWQGCBUBISK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 181.13, ALogP 0.63, HBA 2, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): O=C(NC1CC1)P(=O)(O)O
InChIKey: XNEFJXZBPPJDHR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 165.09, ALogP 0.04, HBA 2, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): CCC(CC)NC(=O)P(=O)(O)O
InChIKey: NBDIMGROXSSYHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 195.16, ALogP 1.06, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCC(C)NC(=O)P(=O)(O)O
InChIKey: FRMUISNHCCQMGM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: JNBVLGDICHLLTN-DZUOILHNSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: The compound was tested for its inhibitory activity against human gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.78, ALogP 2.31, HBA 6, HBD 5, PSA 139.87, QED 0.2
Compound (SMILES): C[C@H]1CN(CCc2cccc(F)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: HCCVFSPHCNXGBG-HRAATJIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.44, ALogP 4.37, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[C@H]1CN(CCc2ccc(Cl)c(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UOXOBPULBGPOLT-YCRPNKLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.34, ALogP 5.54, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cn1cnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: FGCMVLRDXLMALY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)cn1
InChIKey: BJICDRUQIDTHQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZYNCQGUPXUKGPO-CCAWOAKWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 887.05, ALogP 3.06, HBA 8, HBD 10, PSA 280.78, QED 0.05
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: ZIWFCOIGUNPHPM-HKUYNNGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.41, ALogP 4.18, HBA 4, HBD 2, PSA 42.52, QED 0.79
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-JYFHCDHNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 involved in steroid biosynthesis
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)C(N)=O
InChIKey: BISOEENGZHMDEO-RLXIHFJVSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibitory activity against translocase I
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 569.52, ALogP -4.57, HBA 13, HBD 7, PSA 253.76, QED 0.16
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human Alpha-1D adrenergic receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was measured on 5-hydroxytryptamine 1D receptor beta in CHO cells transfected with human 5-HT1D beta gene labeled with [3H]5-HT
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): C[C@H]1CN(CCCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KUHRKDRJGGTHKQ-WMZHIEFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.51, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SQHPLCBBYWXCOO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 563.64, ALogP 4.45, HBA 8, HBD 1, PSA 93.74, QED 0.32
Compound (SMILES): CCCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: JGTZSCABIIBTAA-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 303.49, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): C[C@H]1CN(CCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QKKOFEVVROUWFB-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 329.51, ALogP 4.69, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@H]1CN(CC2CCCO2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YTCFSEQUWGPVLS-HXFVUSARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 289.42, ALogP 3.17, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCc1ccc2nc(N)sc2c1
InChIKey: XSDOQGXRBLPHHU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.26, ALogP 2.44, HBA 3, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc([N+](=O)[O-])cc3)nc2n1
InChIKey: MGONMXNIZCTIPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): Cc1ccc2ccc(-c3ccccc3)nc2n1
InChIKey: BGLSJWRWFABGNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc(-c2ccccc2)nc2c1ccc(=O)n2C
InChIKey: ZTDDTJJCIKYWRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.61, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-BVAGGSTKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 involved in steroid biosynthesis
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(C(F)(F)F)cc3)C2)cc(OC)c1OC
InChIKey: BEYBSSSCFNIKNG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 772.84, ALogP 8.04, HBA 8, HBD 0, PSA 86.13, QED 0.09
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: USCDVFNXTCISHV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: AOMZRTTZRBZOAC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): C[C@H]1CN(Cc2ccoc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LNJUVFLSOJKZMF-KBXCAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 285.39, ALogP 3.78, HBA 3, HBD 1, PSA 36.61, QED 0.93
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(F)cc3)nc2n1
InChIKey: SNGDBODRLXYCRJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QZUYFNRMMUUWLX-PGRDOPGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 323.48, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: ALBWWALSEOWKRA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.51, ALogP 5.32, HBA 5, HBD 0, PSA 57.74, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against native 5-HT1A-receptors from rat hippocampus using radioligand ([3H]8-hydroxy-2-(di-n-propylamino)-tetraline) binding assay
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): C[C@H]1CN(CC(O)Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: APTJADCVFISWLZ-QNGGVGCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 339.48, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): C[C@H]1CN(CCC(=O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IQGJBVSSFDCTAJ-HTAPYJJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 337.46, ALogP 4.26, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): O=C([O-])C1(C(=O)[O-])Oc2cc3c(cc2O1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC3.[Na+].[Na+]
InChIKey: DNXPJMGBSBGERP-SZKOKKDDSA-L
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonistic activity against Beta-1 adrenergic receptor in guinea pig atrium
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.87, ALogP 2.55, HBA 6, HBD 4, PSA 125.32, QED 0.39
Compound (SMILES): CCn1c(-c2ccccc2)cc(=O)c2ccc(C)nc21
InChIKey: FWHOTNQFRIOUCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.39, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCC(C)C(N)C(=O)N1CCCCC1
InChIKey: CGPFEPGLMSJJPP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 198.31, ALogP 1.37, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: VROFQJNNYWWTGM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.56, ALogP 4.86, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: DVICNJMXCZEIQX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): CCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: YXYDXPGFJJVNGD-QFBILLFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cc1cccc(CCCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1
InChIKey: PKAFUVROWMSSIP-WMZHIEFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 337.51, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=Cc1ccc(C2=CN3CCC2CC3)s1
InChIKey: NGRQZBLQNGSLEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 219.31, ALogP 2.63, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): c1ccc2c(c1)C(=C1CN3CCC1CC3)c1ccccc1-2
InChIKey: YIDUXCASAXKJEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 273.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2CCc2ccccc21
InChIKey: ZHHAFUJWPPGPNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 317.43, ALogP 3.63, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2-c2ccccc21
InChIKey: FCXGFIPSMPFKDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 289.38, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): N=C(S)N/N=C/c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KNKPKVLPPSVQLN-AERZKKPOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.77, ALogP 4.33, HBA 4, HBD 3, PSA 70.36, QED 0.32
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: ZAKRNKMZQWVQEU-UFWORHAWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 355.25, ALogP 4.15, HBA 4, HBD 2, PSA 72.86, QED 0.37
Compound (SMILES): C[C@@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: UXCSHAYCUHVVKW-CYBMUJFWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 0.468 nM (pChEMBL 9.329999923706055)
Descriptors: MW 417.86, ALogP 4.93, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2Oc2ccccc21
InChIKey: GPNLQCQDIKQSIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 305.38, ALogP 3.64, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(Cc1cccc(I)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NLCXVPPXKXFHNE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): Cc1cccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1
InChIKey: GFAIEOUMNCNUKZ-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89