lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccnc4ccccc34)cc2)C1=O
InChIKey: FFWNQKAKLAZUFB-GYCJOSAFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.48, ALogP 3.2, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): Cc1cncc(C)c1COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: YBFNSQBHQFSVAT-ZHRRBRCNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.48, ALogP 2.66, HBA 5, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNC(=O)c1ccccc1
InChIKey: JOGIZWICIRWGFL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.52, ALogP 5.06, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CCCCCCOc1cccc(CC/N=C(\S)Nc2nccs2)c1
InChIKey: JBJMJOZCKSQFNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.55, ALogP 5.04, HBA 4, HBD 2, PSA 46.51, QED 0.27
Compound (SMILES): S=C(NCCc1cccc(Oc2ccccc2)c1)Nc1nccs1
InChIKey: KXHQRQPUFMBQAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.49, ALogP 4.46, HBA 4, HBD 2, PSA 46.18, QED 0.64
Compound (SMILES): C[S+]([O-])c1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: FGEPGZOWAMUQGG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.94, ALogP 4.21, HBA 5, HBD 2, PSA 85.82, QED 0.4
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)OP(=O)(O)CCCc1ccccc1
InChIKey: MPIMSIROJYQCNO-YWUUFRFPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.69, ALogP 4.97, HBA 5, HBD 4, PSA 124.96, QED 0.16
Compound (SMILES): COc1ccc(-c2csc(-c3cc(C(=N)N)sc3C)n2)cc1OC
InChIKey: LIWUUXYWSYYDIP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.48, ALogP 4.15, HBA 6, HBD 2, PSA 81.22, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(CCCc2ccccc2)CC1
InChIKey: CBUHEWSZFIJEIZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.45, ALogP 2.91, HBA 4, HBD 0, PSA 66.69, QED 0.56
Compound (SMILES): COc1cccc(CC(=O)N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: SUMPWAQUYXJYFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.48, ALogP 3.01, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1=O
InChIKey: WTYPBULLPNGNTN-ASSNKEHSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.43, ALogP 4.69, HBA 4, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): COc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)cc(OC)c1
InChIKey: FLJLPPYUZKFFLM-CMJOXMDJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.49, ALogP 2.67, HBA 6, HBD 2, PSA 97.33, QED 0.5
Compound (SMILES): CSc1ccccc1-c1[nH]c2cccc3c2c1CCNC3=O
InChIKey: OFJMEKODNHGXEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 308.41, ALogP 3.84, HBA 2, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): O=C1NCCc2c(-c3ccc(Cn4cccc4)cc3)[nH]c3cccc1c23
InChIKey: ZLFVDICCMDJJIP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human Poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.41, ALogP 3.97, HBA 2, HBD 2, PSA 49.82, QED 0.58
Compound (SMILES): CN(C)Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIKey: SNEIEJXAZHWQSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.41, ALogP 3.18, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): CN(C)Cc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1
InChIKey: FCYQYEPRWPMDBZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.41, ALogP 3.18, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccncc3)cc2)C1=O
InChIKey: XKXZGTYAPMUIFV-VLIAUNLRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.42, ALogP 2.04, HBA 5, HBD 2, PSA 91.76, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNCCc1ccccc1
InChIKey: GZTYPOSUWPGFFZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.57, ALogP 5.46, HBA 2, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNS(=O)(=O)c1ccccc1
InChIKey: BNULFSVIEDFQPK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.58, ALogP 4.61, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C2CCCC(n3nnc4ccccc43)C2)CC1
InChIKey: ZBSYTKMCHQSBSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.52, ALogP 3.75, HBA 6, HBD 0, PSA 46.42, QED 0.68
Compound (SMILES): [N-]=[N+]=Nc1ccccc1CC/N=C(\S)Nc1nccs1
InChIKey: ZRIKGAUBWSWRSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 304.4, ALogP 4.03, HBA 4, HBD 2, PSA 86.04, QED 0.22
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CNC2(CO)CCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DBLIVDPSCFDYOT-BJSJXSMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 712.6, ALogP 8.33, HBA 6, HBD 2, PSA 66.32, QED 0.12
Compound (SMILES): COc1ccc(CSc2sc(C(=N)N)cc2-c2nc(-c3ccccc3)cs2)cc1
InChIKey: UZRPEXUMIZAQBZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.62, ALogP 6.12, HBA 6, HBD 2, PSA 71.99, QED 0.21
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)N1CCN(CCCc2ccccc2)CC1
InChIKey: RBKCNCSBIRWKOL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 367.45, ALogP 2.91, HBA 4, HBD 0, PSA 66.69, QED 0.56
Compound (SMILES): CN(C)CC(C)(C)CNC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIKey: ACKXHGYZLMTECL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.62, ALogP 5.1, HBA 4, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCC)OP(=O)(O)CCCc1ccccc1
InChIKey: NEIVDWDBIVCGCM-ZLPBPMGLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
InChIKey: MIHZWSQPXITQHW-NYMHPOLGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 594.77, ALogP 6.14, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)OCc1ccccc1
InChIKey: JAFKVNVFNXFIEC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.22, ALogP 3.23, HBA 6, HBD 3, PSA 104.57, QED 0.62
Compound (SMILES): Cc1cc(C)cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c1
InChIKey: AHGKFZKBVGBMPT-HXOBKFHXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.49, ALogP 3.27, HBA 4, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O
InChIKey: GOWUYJZGNHYGEC-SZNDQCEHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNC(=O)Nc1ccccc1
InChIKey: UYDDIZMTLXUIDP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.54, ALogP 5.45, HBA 2, HBD 3, PSA 70.23, QED 0.46
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: ACGHBLOHNBYBKB-KDURUIRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.47, ALogP 3, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCC(=O)N(CCCN=C(N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: WOQPFMCJBFSWRF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO (2 nM ) from opioid receptor mu 1 in human brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.52, ALogP 1.6, HBA 3, HBD 2, PSA 87.95, QED 0.4
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MTGCTWAUNJMIJB-JFXHSDHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 682.53, ALogP 8.2, HBA 5, HBD 0, PSA 54.37, QED 0.14
Compound (SMILES): CCOC(=O)C1CCCN(C2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DIISULLEIDDLEJ-XVDWRUNBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 740.61, ALogP 8.46, HBA 7, HBD 0, PSA 63.6, QED 0.09
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GVFWBCYSHWYPGP-AETRBLLXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 682.58, ALogP 8.92, HBA 5, HBD 0, PSA 37.3, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GWOIWHSKGRWNPH-MLYMZAKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 696.56, ALogP 8.45, HBA 5, HBD 0, PSA 54.37, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QBBGNPIZYIFEFU-XOKHWMEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 668.51, ALogP 7.81, HBA 5, HBD 0, PSA 54.37, QED 0.14
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC(C)C
InChIKey: SQGZIDMWOODZLF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 513.6, ALogP 5.57, HBA 7, HBD 1, PSA 89.05, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1)C(N)=O
InChIKey: QXKHSISTTMTXCV-VWLOTQADSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.57, ALogP 4.41, HBA 4, HBD 3, PSA 110.52, QED 0.41
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: VBPVZEMPZISXMF-WMLDXEAASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.5, ALogP 0.44, HBA 7, HBD 2, PSA 108.41, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1
InChIKey: FLOLVFLAXFXKBU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.55, ALogP 5.15, HBA 4, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KJBQTISDZZFFDE-LAUBAEHRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.54, ALogP 2.6, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIKey: GFBZWGUJPGYRBU-GJJMEYSYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 629.72, ALogP 5.55, HBA 5, HBD 3, PSA 120.76, QED 0.18
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC)OP(=O)(O)CCCc1ccccc1
InChIKey: NEIVDWDBIVCGCM-KHUDPXOFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): COC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)OC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: RLJAGKCCDNSYPX-VSGBNLITSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: In vitro binding affinity was evaluated against mouse Somatostatin receptor type 2 (mSSTR-2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 560.7, ALogP 3.98, HBA 6, HBD 3, PSA 126.75, QED 0.25
Compound (SMILES): COC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: HGHAEFXYQVJDKM-VSGBNLITSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: In vitro binding affinity was evaluated against mouse Somatostatin receptor type 2 (mSSTR-2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.71, ALogP 3.56, HBA 5, HBD 4, PSA 129.55, QED 0.22
Compound (SMILES): CCC(=O)N(CCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: DFIQEYNYBQJLCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO (2 nM ) from opioid receptor mu 1 in human brain
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 401.6, ALogP 2.98, HBA 3, HBD 3, PSA 85.45, QED 0.29
Compound (SMILES): CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: CRMUZTJTSYBYHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 321.46, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCC(=O)N(CCCCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: ZZQJYQGXZYPGPW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.65, ALogP 3.76, HBA 3, HBD 3, PSA 85.45, QED 0.24
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCC(OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KEIDAWJRPFNTCH-HOGWAELTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 755.63, ALogP 8.4, HBA 7, HBD 1, PSA 75.63, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HLLXSXCPLYJSSX-MULCNKJOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 670.52, ALogP 7.25, HBA 6, HBD 1, PSA 57.53, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(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](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-UROBEHEXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QKDREOIGKWPZQZ-RRYCAANRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 783.68, ALogP 9.03, HBA 7, HBD 1, PSA 75.63, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: CHCOTWNQXXEITG-SWLSCSKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.44, ALogP -0.34, HBA 7, HBD 2, PSA 108.41, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: YHGUMMDSDIJRSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 353.47, ALogP 3.39, HBA 4, HBD 0, PSA 49.62, QED 0.54
Compound (SMILES): CNC(=O)c1[nH]c2cccc3c2c1CCNC3=O
InChIKey: OUPIWCNVMBULGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 243.27, ALogP 0.81, HBA 2, HBD 3, PSA 73.99, QED 0.69
Compound (SMILES): COc1cccc2c1CCC[C@@H]2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CNC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FZOYRIYTSQLEGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.49, ALogP 3.26, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCC(=O)N(CCCCCCCCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: VVEBDJNZNHXLME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO (2 nM ) from opioid receptor mu 1 in human brain
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.76, ALogP 5.32, HBA 3, HBD 3, PSA 85.45, QED 0.15
Compound (SMILES): CNCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GEINFTMBZZZXQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 350.51, ALogP 3.73, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): COc1[nH]c2cccc3c2c1CCNC3=O
InChIKey: DXSYUFITKMNQME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 216.24, ALogP 1.46, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): O=C1NCCc2c(C(c3ccccc3)c3ccccc3)[nH]c3cccc1c23
InChIKey: UPKUCIOIJSLJPD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.44, ALogP 4.63, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): C[C@@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1
InChIKey: INIUOCWMNJACSH-JOCHJYFZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.58, ALogP 5.71, HBA 4, HBD 2, PSA 80.32, QED 0.32
Compound (SMILES): COC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCC(C)C
InChIKey: GCQMVWHPYNFZKA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.45, ALogP 3.99, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Nc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: QUISWIVXLVPLCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 323.48, ALogP 3.06, HBA 3, HBD 1, PSA 32.5, QED 0.79
Compound (SMILES): Nc1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: IPNHJXMXZBINPY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.48, ALogP 3.06, HBA 3, HBD 1, PSA 32.5, QED 0.79
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OC(C)(C)C)cc2)C1=O
InChIKey: GIIDEADTCZPLKY-XIKOKIGWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.25, HBA 4, HBD 2, PSA 78.87, QED 0.65
Compound (SMILES): O=CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: DRGWDHFIRPBKTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 335.45, ALogP 3.71, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1c(O)noc1C1CCNCC1
InChIKey: PACUXLHRGQUIQZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human full length Glu-plasminogen in buffer assessed as inhibition of interaction with fibrin preincubated for 15 mins followed by thrombin addition measured every 2 mins for 15 hrs by Spectra-Max reader analysis in presence of tPA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 182.22, ALogP 1.16, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: PMZARHVVWDLWAC-MULCNKJOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 654.52, ALogP 8.28, HBA 5, HBD 0, PSA 37.3, QED 0.14
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCC2=S)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SYJCRSZNLUABHV-XOKHWMEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 684.57, ALogP 8.61, HBA 5, HBD 0, PSA 37.3, QED 0.1
Compound (SMILES): COCCOc1cc2c(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)ncnc2cc1OC
InChIKey: WRJXGKRIXJFQMA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.6, ALogP 3, HBA 9, HBD 1, PSA 90.77, QED 0.21
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: LFGRTEFPFZAVNT-TXILKVRRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 697.55, ALogP 7.14, HBA 6, HBD 1, PSA 80.39, QED 0.15
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(c2cccc(-c3ccccc3)c2)C1=O
InChIKey: QWRFKRBFZKDKOP-YMHHMKOLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 623.8, ALogP 6.2, HBA 5, HBD 3, PSA 120.76, QED 0.13
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(C2CCC(c3ccccc3)CC2)C1=O
InChIKey: WJNFRXDCJOMDIS-OTPHCBAJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 in experiment 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 629.85, ALogP 6.06, HBA 5, HBD 3, PSA 120.76, QED 0.17
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(CCCc2ccccc2)C1=O
InChIKey: WSNROJRGRINVPX-IFAMKMIRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.65, ALogP 2.83, HBA 5, HBD 3, PSA 112.92, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)c1[nH]c2cccc3c2c1CCNC3=O
InChIKey: QKNOJBQUFNZCJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 305.34, ALogP 2.71, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): O=C1NCCc2c(-c3ccc[nH]3)[nH]c3cccc1c23
InChIKey: VNSKVRAHQYBTJT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 251.29, ALogP 2.45, HBA 1, HBD 3, PSA 60.68, QED 0.61
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)CC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FMYMFUHWQBEETO-IPELMVKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 471.58, ALogP 1.03, HBA 7, HBD 4, PSA 145.27, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)C(=O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: BGDARAHTNRWTGV-FXAWDEMLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.56, ALogP 1.41, HBA 7, HBD 2, PSA 129.14, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): Nc1ccccc1CCN1CCN(CCCc2ccccc2)CC1
InChIKey: KXUCDWJVRPFSJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 323.48, ALogP 3.06, HBA 3, HBD 1, PSA 32.5, QED 0.79
Compound (SMILES): CCCc1[nH]c(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)nc1C
InChIKey: DHZUAVLIRKWSQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 413.93, ALogP 5.31, HBA 3, HBD 2, PSA 78.61, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(-c2nc3c([nH]2)CCCC3)[nH]c2ccc(Cl)cc12
InChIKey: HYJNEINDEAJDLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 411.91, ALogP 4.92, HBA 3, HBD 2, PSA 78.61, QED 0.5
Compound (SMILES): OCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: CLVLPTHZLQBGKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 309.41, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CCOC(=O)CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: UGHBJNQFYIFUDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.47, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2ccccc2)CC1
InChIKey: XOBUAHLUTFRWNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(N2CCCC(C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ASXZZPJDUJGTRI-JSKGAOECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 711.57, ALogP 7.39, HBA 6, HBD 1, PSA 80.39, QED 0.14
Compound (SMILES): CCOC(=O)C1CCCN(CC2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DLNVCYVSPSXJST-CMXZEOLJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 754.64, ALogP 8.71, HBA 7, HBD 0, PSA 63.6, QED 0.08
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UFUOAMPDHLOAIL-BJSJXSMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 725.6, ALogP 7.63, HBA 6, HBD 1, PSA 80.39, QED 0.13
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCc1ccccc1
InChIKey: IFAVFMRBYILKCW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.56, ALogP 4.44, HBA 7, HBD 1, PSA 103.61, QED 0.42
Compound (SMILES): CCCCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC
InChIKey: MQLWVJBZNLQADK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 527.63, ALogP 5.96, HBA 7, HBD 1, PSA 89.05, QED 0.27
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(C)CCNC(=O)c1ncccc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIKey: LABFGCRULVUXPF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.54, ALogP 4.95, HBA 4, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): NCCN1CCN(CCCc2ccccc2)CC1
InChIKey: VUFGQYMLRSZNSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 247.39, ALogP 1.2, HBA 3, HBD 1, PSA 32.5, QED 0.82
Compound (SMILES): NCCCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: HGKYBNVDLZNAIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.42, ALogP 1.5, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): NCCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: NLSJHWWMDDNTCV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 275.4, ALogP 1.11, HBA 3, HBD 1, PSA 49.57, QED 0.85
Compound (SMILES): CNC(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: VLGURNLPQGCFIS-JOYOIKCWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.4, ALogP -0.74, HBA 6, HBD 4, PSA 137.07, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(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](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: DBQMOWPZVCVWBP-CBWRAPNLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1555.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(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](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-YAUXYEBKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.81
Compound (SMILES): COc1ccccc1N1CCN(CCCN[C@@H]2CCCc3c(OC)cccc32)CC1
InChIKey: JQDKIHJGQVYOCG-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.57, ALogP 3.88, HBA 5, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): CCOC(=O)C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: OYVHGIIMTHUYCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.45, ALogP 3.81, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): N#CCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: CNIDOVFNKPSGRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 318.42, ALogP 4.16, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: DBEPIBIYXBKJKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 304.39, ALogP 3.77, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): S=C(NCCc1ccccc1)Nc1nc2ccccc2s1
InChIKey: PKNPAMNXDLTPNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.45, ALogP 3.83, HBA 3, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: AVXIGOUSBQQJBP-YEUVXTHWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1555.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(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](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JWYNWKQLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1640.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(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](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-QKIWMXRMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1640.97
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: PNFHNRJQQVSHOG-AETRBLLXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 698.58, ALogP 7.89, HBA 6, HBD 1, PSA 57.53, QED 0.14
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2CCO)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AUQCRJDJIAOZCU-WUGRJRDASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 726.63, ALogP 8.67, HBA 6, HBD 1, PSA 57.53, QED 0.12
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2CO)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VHRZZRMHNFWXJO-FEMONOMJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 712.6, ALogP 8.28, HBA 6, HBD 1, PSA 57.53, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCOCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WCYNXQRFYZBERD-JVFAEYSFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 684.55, ALogP 7.77, HBA 6, HBD 0, PSA 46.53, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(CC(O)CO)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WYYLASXIFHLJPX-CMXZEOLJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 770.64, ALogP 7.42, HBA 7, HBD 2, PSA 94.83, QED 0.11