lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3nn(C)nc32)CC1
InChIKey: SOXXFXPFUQXRQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf caudate tissue, using [3H]spiperone as the radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.81, ALogP 1.85, HBA 7, HBD 1, PSA 61.58, QED 0.8
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)c(Cl)cc3Nc3ncccc32)CC1
InChIKey: PHPFMMKNABDKMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf caudate tissue, using [3H]spiperone as the radioligand
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 362.26, ALogP 3.77, HBA 5, HBD 1, PSA 43.76, QED 0.77
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C)(C)C(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: GMPPOEJQKYNWMH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 489.66, ALogP 5.54, HBA 8, HBD 1, PSA 100.39, QED 0.29
Compound (SMILES): Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CCC(=O)N(CC(=O)O)CC(=O)O)C(=O)O)cc21
InChIKey: UJGMQKBOOUTYBT-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 550.53, ALogP 1, HBA 8, HBD 5, PSA 207.81, QED 0.17
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1
InChIKey: RQJMBUCEYHNCIW-PWKISDLSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity against calpain.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.49, ALogP 2.68, HBA 5, HBD 2, PSA 88.1, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N(C)[C@H](C=O)Cc1ccccc1
InChIKey: MTYVRVLHDHKHKY-BGERDNNASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity against calpain.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.49, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2cccc3ccccc23)no1
InChIKey: LLRLNJFGNSSVNF-ZEQRLZLVSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 595.55, ALogP 2.46, HBA 8, HBD 5, PSA 206.97, QED 0.14
Compound (SMILES): CCNC(=O)Oc1ccc(C)cc1
InChIKey: QITHMWRZZVHKPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 2.1, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CNC(=O)Oc1ccc2ccccc2c1
InChIKey: RLEPUHXXMVRJDI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 18290 nM (pChEMBL 4.739999771118164)
Descriptors: MW 201.22, ALogP 2.56, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCN2CCC(Nc3nc4ccccc4s3)CC2)cc1
InChIKey: OQQHIMYQQGMURL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.52, ALogP 4.55, HBA 7, HBD 1, PSA 80.53, QED 0.33
Compound (SMILES): COc1cccc(-c2cc3[nH]ccnc-3n2)c1
InChIKey: BYPXKUXIBAKVIH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2.59, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C([O-])C[C@]1(O)CCC[C@H](/C=C/C(O)CCCCc2ccccc2)C1.[Na+]
InChIKey: MJGHSHZZATUGPV-AQALUVCDSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for inhibitory activity against LTB4 receptor in human neutrophil membranes using [3H]- LTB4 as radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.47, ALogP 3.71, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc2[nH]ccnc-2n1
InChIKey: AJERRVITMXKDJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 225.25, ALogP 2.59, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C1Cc2ccccc2C1
InChIKey: RJQMRPUUAKOPJH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 358.44, ALogP 5.11, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)cc2)c2ncn(C(C)C)c2n1
InChIKey: PWCWEQRVIQWHKC-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.35, ALogP 4.34, HBA 7, HBD 3, PSA 87.89, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: DCWZTDBABTVENH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 308.43, ALogP 3.01, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C=O
InChIKey: RIWYYSANHUHQRG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.27, ALogP 2.85, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): COc1ccc2c(c1)ncn2-c1ccc(N)cc1
InChIKey: KLJLVCKIKCKKEA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 239.28, ALogP 2.62, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): O=C(O)CCNC(=O)C1CCCN(C(=O)CCN2CCNCC2)C1
InChIKey: FUKBQDRZNSNAOO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP -0.89, HBA 5, HBD 3, PSA 101.98, QED 0.56
Compound (SMILES): O=C(O)CCNC(=O)C1CCCN(S(=O)(=O)CCC2CCNCC2)C1
InChIKey: STDOMSNWECYYRP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.49, ALogP 0.01, HBA 5, HBD 3, PSA 115.81, QED 0.55
Compound (SMILES): O=C(Cc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)CC1
InChIKey: SHOWKUXSZJQBPC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 344.4, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCCCCCCCC(O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1.[Na+]
InChIKey: XMNNKQZVQCWLRF-HVOZKMMZSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for inhibitory activity against LTB4 receptor in human neutrophil membranes using [3H]- LTB4 as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.48, ALogP 4.05, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1O
InChIKey: CRTPJJNXJPKDEZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to displace [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 from in cerebral cortex synaptic membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCc2ccccc2C1
InChIKey: FGLBWUVSKJHATO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.47, ALogP 5.5, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Oc1ccc(Oc2ccccc2)cc1
InChIKey: HPROJBPBOMAPND-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 377.44, ALogP 5.03, HBA 4, HBD 1, PSA 59, QED 0.65
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Cc1ccc(Oc2ccccc2)cc1
InChIKey: OEVIJTHYVADXLD-HOYKHHGWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.47, ALogP 4.6, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory activity was determined against baker's yeast Alpha-Glucosidase
Measurement: IC50 = 91900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(C=O)cc1)C(=O)O
InChIKey: UJSNKTGYHDLGGE-BJMVGYQFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 201.18, ALogP 1.49, HBA 3, HBD 1, PSA 78.16, QED 0.46
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: BZONSFYUVVDXHG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 342.87, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)NCCCN1CCCC1
InChIKey: VUPZSYSARNHDRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 316.85, ALogP 2.25, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: SXNUNNAPZNTPQV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 235.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): S=C(NCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIKey: FHUGNTNBIYBCRF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 311.88, ALogP 2.79, HBA 2, HBD 2, PSA 27.3, QED 0.62
Compound (SMILES): N=C(N)N(CCCCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: CUKXWMLXTIIQHF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 364.97, ALogP 4.47, HBA 2, HBD 2, PSA 56.35, QED 0.35
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)nc32)CC1
InChIKey: PHMRBSUBYLCOFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf caudate tissue, using [3H]spiperone as the radioligand
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 315.36, ALogP 1.34, HBA 7, HBD 1, PSA 61.58, QED 0.79
Compound (SMILES): CN(C)CCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: WKHHTMXHSFWCIX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 281.36, ALogP 2.97, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): O=C(O)CCNC(=O)C1CCCN(C(=O)OCC2CCNCC2)C1
InChIKey: YCUMTXOGJSWWPO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.41, ALogP 0.43, HBA 5, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): O=C(O)CCNC(=O)C1CCCN(C(=O)NCC2CCNCC2)C1
InChIKey: JUTHYRUQAMCNCV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.42, ALogP 0, HBA 4, HBD 4, PSA 110.77, QED 0.54
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NCCc3ccc(OCC(=O)O)cc3)cc21
InChIKey: RDLJTFJLMIIZLK-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 526.55, ALogP 2.58, HBA 7, HBD 4, PSA 165.22, QED 0.22
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC2=NOC(CN3CCCCC3=O)C2)CC1
InChIKey: JAUBBRVLQJATCN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1A adrenergic receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.55, ALogP 2.75, HBA 6, HBD 0, PSA 57.61, QED 0.69
Compound (SMILES): C(#Cc1ccccc1)COCC1CCN(Cc2ccccc2)CC1
InChIKey: NBNYXJWRMQPRPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.45, ALogP 3.97, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): C(COCC1CCN(Cc2ccccc2)CC1)=C(c1ccccc1)c1ccccc1
InChIKey: CBBXSFLTMNJOGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.56, ALogP 6.05, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(CC)cc2F)cc1F
InChIKey: YMJWWFSMUSMMFX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 701.8, ALogP 6.55, HBA 7, HBD 3, PSA 139.26, QED 0.14
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: AHLWGTUBPHXANM-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 8.24 nM (pChEMBL 8.079999923706055)
Descriptors: MW 521.7, ALogP 4.64, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: FMRZZWFHPADOAW-SXOMAYOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 507.68, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3)n2C)n(CCC)c1=O
InChIKey: YADAAFDDAMXDEJ-FMIVXFBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat forebrain membranes using N6-[3H]cyclohexyladenosine
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.46, ALogP 2.9, HBA 7, HBD 0, PSA 71.05, QED 0.63
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GJODKCLLKMWGDQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 454.58, ALogP 1.5, HBA 7, HBD 2, PSA 135.99, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: GONBGRAZGKAXAL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 649.75, ALogP 5.56, HBA 8, HBD 3, PSA 148.49, QED 0.19
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: OHBYAEPYMITRJA-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 542.12, ALogP 4.99, HBA 4, HBD 4, PSA 107.53, QED 0.2
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]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PXCMGJMNTZLMFD-MKVQGMSTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1576.77
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)O
InChIKey: HOFHLVNYTOGMEY-BCELNCAISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1447.61
Compound (SMILES): COc1ccc(C(SCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: PUVZOYCETPRHJK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 521.68, ALogP 5.53, HBA 6, HBD 1, PSA 68.23, QED 0.33
Compound (SMILES): O=C(O)C1CCCN(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: JRHIZITXMGMVQP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 431.6, ALogP 5.51, HBA 3, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: QFAPNJQECYOFGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 417.94, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCNS(=O)(=O)N2CCOCC2)cc1
InChIKey: LHIMKPOFOYDWFM-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 680.87, ALogP 1.07, HBA 8, HBD 6, PSA 195.27, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)NO)cc1
InChIKey: BUFVDSAQIYWDGD-UHSQPCAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 692.28, ALogP 3.14, HBA 7, HBD 6, PSA 196.79, QED 0.1
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(CCC)c1=O
InChIKey: ZPJUNXOZGNTJJS-DHZHZOJOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.88, ALogP 3.54, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCc1c[nH]c2ccccc12
InChIKey: HYHJVZXAKUNAHS-LJXBCJFASA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1030.24
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.O=S(=O)(O)O
InChIKey: NVGOUBIJVPSVSL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 mediated [3]GABA uptake expressed in HEK293 cells after 3 mins by scintillation counting
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C1NCN(c2cccc(C(F)(F)F)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: FHBXEVMVIDIWNV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.49, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COC(=O)CNC(=O)C(C)N(C(=O)CC1OC(COc2ccccc2)C(O)C(O)C1O)C(CCC(=O)O)C(=O)O
InChIKey: ZWZLQEHYRHKAIE-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 570.55, ALogP -1.87, HBA 11, HBD 6, PSA 229.46, QED 0.13
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-HXUWFJFHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1O
InChIKey: JINJZWSZQKHCIP-NLULIJGNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against B/Lee/40 Influenza B Neuraminidase.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CCc1ccccc1Cc1ccc(CP(=O)(O)CC(CCc2ccccc2)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: WALHBIOGMPBGKI-NLIBRCFJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 576.72, ALogP 6.14, HBA 3, HBD 3, PSA 95.5, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2Cl)cc1)C(C)(C)C
InChIKey: ZSRPSCNAFVEYRR-ZBAATNBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.11, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccc(OC)cc2)cc1)C(C)(C)C
InChIKey: DMUZNXFYXIXAFS-FUJFQHJFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
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]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BNVRRSHZQVWOLK-XUDDDVGMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1520.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PQMYCKBYSJOSDN-DLWNPBRVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1518.73
Compound (SMILES): CC(=O)N(C)C(C)C#CCN1CCCC1
InChIKey: VHYUYQHTMPWAPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested for inhibiting [3H]pirenzepine Binding to Muscarinic receptor (M1) receptor in Rat Cortex Homogenates
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1
InChIKey: LUHJAOVICRNTRC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.41, ALogP 2.19, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OCCC4CC4)cc3F)c(=O)c2c1
InChIKey: NPBJGLQTLJRBIP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 635.72, ALogP 5.17, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: COFPUUSXDAODDA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 691.83, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1
InChIKey: YZRHNUCZSNUXFT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 679.81, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
InChIKey: RGTVFBJQARSWHO-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 543.75, ALogP 4.09, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XTNWQOXFVSNCOT-QNWIHAEASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 984.17, ALogP -0.71, HBA 10, HBD 11, PSA 347.29, QED 0.05
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: HSSYPZBJVLXPLH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 514.45, ALogP 6.11, HBA 4, HBD 1, PSA 59, QED 0.35
Compound (SMILES): CN1CCN(c2cccc3[nH]cnc23)CC1
InChIKey: VNORITPQZHTCHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 216.29, ALogP 1.31, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O)[C@@H](OC)C[C@@H](C)c2ncoc2C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)C(O)CC1=O
InChIKey: PFWOYZZGFBYUBT-UHDWECBGSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Binding affinity to protein phosphatase, calcineurin (CN) was determined
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 815.06, ALogP 6.11, HBA 12, HBD 3, PSA 178.09, QED 0.21
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O)[C@@H](OC)C[C@@H](C)CC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O
InChIKey: RNAVJUXBBIBAEL-RBPGPZHOSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Binding affinity to protein phosphatase, calcineurin (CN) was determined
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 790.05, ALogP 5.3, HBA 11, HBD 3, PSA 169.13, QED 0.17
Compound (SMILES): O=C1NCN(c2cccc(Br)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: AVSGXJXRFGUGTJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 462.39, ALogP 4.63, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C1NCN(c2cccc(F)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: CAJFOZGSDFEZSJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PXZGKJZGZFEGMY-ODSLYJBDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1496.68
Compound (SMILES): CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)C(F)(F)F
InChIKey: AXFWXPZNJYBYIS-FREDPBAWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for purified Human neutrophil elastase was determined in the presence of pig liver esterase, in vitro.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 674.66, ALogP 3.65, HBA 7, HBD 2, PSA 134.35, QED 0.22
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BIAFEJMLZNVRCH-JFXHSDHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 697.55, ALogP 6.96, HBA 6, HBD 0, PSA 57.61, QED 0.14
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: YRZRPGJWDWZLMN-JVFAEYSFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 668.55, ALogP 8.67, HBA 5, HBD 0, PSA 37.3, QED 0.14
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YPLGVMIJHPJLRA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 335.43, ALogP 3.07, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: HQEANUUDGAQVBA-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of human placenta expressed as Ki
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: JMGMYORMUHCVGM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of human placenta expressed as Ki
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: OKUPGFDLSGBQRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 483.67, ALogP 6.2, HBA 6, HBD 3, PSA 92.78, QED 0.41
Compound (SMILES): CCOCCOCCOCCOCCCCOCC1OC(CC(=O)N(C(C)C(=O)NCC(=O)OC)C(CCC(=O)O)C(=O)O)C(O)C(O)C1O
InChIKey: ZQYHEEPJBNLUJE-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 726.77, ALogP -2.07, HBA 15, HBD 6, PSA 266.38, QED 0.04
Compound (SMILES): Cc1oc(C2NCC(O)C2O)cc1C(=O)NC(C)C
InChIKey: VHRUAYMCMAKGDX-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.31, ALogP 0.09, HBA 5, HBD 4, PSA 94.73, QED 0.62
Compound (SMILES): O=C(O)CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: JJZXSGSWLVQWHL-GGAORHGYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 581.11, ALogP 2.73, HBA 6, HBD 6, PSA 173.93, QED 0.12
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cccc2ccccc12
InChIKey: ZASQBLZNVJGQGV-RLPBTFTISA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1106.34
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cccc2ccccc12
InChIKey: XEEAYLMXOWIVKA-AWKBQQJLSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1067.3
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cccc2ccccc12
InChIKey: TVAIWKOCVAYXMG-YFSJYYLMSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1117.36
Compound (SMILES): CCCC1C(=O)CC[C@@H](C)[C@@H](CCc2cccnc2)OC(=O)[C@@H]2CCCN(C2)C(=O)C(O)CC[S+]([O-])CC[C@@H](OC)C[C@@H](C)CC(=O)N1C
InChIKey: XYGYIBMZWDIBCG-SPAJHYMYSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Binding affinity to protein phosphatase, calcineurin (CN) was determined
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 705.96, ALogP 4.11, HBA 9, HBD 1, PSA 149.4, QED 0.34
Compound (SMILES): Cc1c2cc(c(C)[n+]1-c1ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)CCCCCCCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UTVSLTWGWRNBMS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 550.75, ALogP 3.71, HBA 7, HBD 2, PSA 135.99, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NKVYJIUBXBSTFE-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 516.65, ALogP 2.86, HBA 7, HBD 2, PSA 135.99, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cccc3-c3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UUUJIJRPADHFGP-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 550.67, ALogP 3.6, HBA 7, HBD 2, PSA 135.99, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: DPDLLWHIDCKKEA-VOIYBZDDSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1452.51
Compound (SMILES): CC(C)Nc1nc(Cl)c(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: XDNNQWBDYFHHSY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.97, ALogP 2.26, HBA 8, HBD 6, PSA 189.21, QED 0.14
Compound (SMILES): C[N+]1(C)CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2.[I-]
InChIKey: FBPHTHKZWFXRBN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic receptor (M2) in Rat Heart
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 338.43, ALogP 3.07, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: RTPFGRHZMOLMJM-DQEKOYEXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 566.7, ALogP 3.43, HBA 5, HBD 5, PSA 167.42, QED 0.28
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N(C)C2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JBKANADLNPFWIK-XVDWRUNBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 739.63, ALogP 8.13, HBA 6, HBD 0, PSA 57.61, QED 0.12
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)Nc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QKYWAGUMOSICDJ-BJSJXSMNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki > 680 nM (pChEMBL 6.166999816894531)
Descriptors: MW 719.55, ALogP 7.98, HBA 6, HBD 1, PSA 66.4, QED 0.11
Compound (SMILES): NC(=O)CNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OXQZXDGLSIMETJ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 706.56, ALogP 7.15, HBA 5, HBD 3, PSA 87.82, QED 0.16
Compound (SMILES): NC(=O)CN[C@@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OXQZXDGLSIMETJ-UHSQPCAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 706.56, ALogP 7.15, HBA 5, HBD 3, PSA 87.82, QED 0.16
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DHQPHHROSYZCMG-JFXHSDHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 713.55, ALogP 6.2, HBA 7, HBD 0, PSA 66.84, QED 0.15
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCCC2CO)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QZJRHSQLPCOJGA-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 741.6, ALogP 6.71, HBA 7, HBD 1, PSA 77.84, QED 0.14
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MSMBJZMONMUMMG-MLYMZAKTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 727.57, ALogP 6.32, HBA 7, HBD 1, PSA 77.84, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: URSUMOWUGDXZHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): Oc1ccc2[nH]cc(/C=N/Nc3ncc[nH]3)c2c1
InChIKey: JQSXLHFJQDVRNF-FRKPEAEDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonistic activity against 5-hydroxytryptamine 1D receptor in calf caudate using [3H]-GTI
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 241.25, ALogP 2.04, HBA 4, HBD 4, PSA 89.09, QED 0.42