lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of MAP4K5
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of FGR
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of ABL2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): CS(=O)(=O)c1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: CBAMVLSSMLKIOB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.93, ALogP 3.88, HBA 6, HBD 2, PSA 96.9, QED 0.52
Compound (SMILES): CN(C(=O)N1CCC2(CCc3ccccc32)CC1)[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCN
InChIKey: XKNUACAJSZCRGE-MUUNZHRXSA-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 515.7, ALogP 4.36, HBA 3, HBD 3, PSA 94.46, QED 0.37
Compound (SMILES): c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HZESCNHZDRDJQT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor D4
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 292.39, ALogP 2.89, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: KYZSAIKOCXDHKT-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 374.51, ALogP 2.68, HBA 5, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)CC[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: DDAZJBBDUIOHII-HEVIKAOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 534.7, ALogP 6.11, HBA 3, HBD 2, PSA 64.01, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1-c1ccccc1CNS(=O)(=O)c1cccc2ccccc12)C(N)=O
InChIKey: IWCZAHGFRZDNKX-MHZLTWQESA-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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 515.64, ALogP 4.23, HBA 4, HBD 3, PSA 118.36, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1
InChIKey: CKWYMRLGBVPIHJ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.54, ALogP 2.77, HBA 5, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)NCc2cc([N+](=O)[O-])cc3nc(O)c(O)nc23)cc1
InChIKey: TWFTVYBWLAIKDA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.34, ALogP 2.28, HBA 8, HBD 4, PSA 159.74, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12
InChIKey: TZOSCVSNTDPJEE-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.34, ALogP 2.28, HBA 8, HBD 4, PSA 159.74, QED 0.38
Compound (SMILES): COc1ccccc1-c1cc(=O)c2ccccc2o1
InChIKey: YEHDMSUNJUONMW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: YZBOMOUHKKEBDP-AWCRTANDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 590.77, ALogP 6.77, HBA 6, HBD 3, PSA 108.75, QED 0.13
Compound (SMILES): O=C1NCCc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c3cccc1c23
InChIKey: XSMNDEJDQCQJJG-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.31, ALogP 5.16, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): O=C1NCCc2c(O)[nH]c3cccc1c23
InChIKey: PNSAGUZOWVWTHK-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 202.21, ALogP 1.16, HBA 2, HBD 3, PSA 65.12, QED 0.6
Compound (SMILES): CC(C)NC(=O)c1[nH]c2cccc3c2c1CCNC3=O
InChIKey: GTARMXPKNIBDGR-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 271.32, ALogP 1.59, HBA 2, HBD 3, PSA 73.99, QED 0.78
Compound (SMILES): COc1ccc(-c2ccoc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: HYVDVRAQILFVQT-GMAHTHKFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 362.47, ALogP 4.54, HBA 4, HBD 2, PSA 46.43, QED 0.68
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIKey: BGWGORXFGYPUAF-SWLSCSKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.47, ALogP -0.12, HBA 7, HBD 3, PSA 134.27, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: IWJCPVCPLCTWHT-XJKSGUPXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.54, ALogP 0.15, HBA 7, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: WIWASQOQNPNFMY-SMDDNHRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.48, ALogP -0.63, HBA 7, HBD 2, PSA 133.32, QED 0.48
Compound (SMILES): CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNC(=O)Oc1ccccc1
InChIKey: ZCNFMJAZABWJHQ-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.52, ALogP 5.42, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)NCc2cc(Br)cc3nc(O)c(O)nc23)cc1OC
InChIKey: XEINCWQFUZACMT-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.27, ALogP 2.68, HBA 7, HBD 3, PSA 113.8, QED 0.53
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: JKOZBARPXVOBPO-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.22, ALogP 2.57, HBA 7, HBD 3, PSA 138.48, QED 0.42
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)c1ccccc1
InChIKey: IFHCAXFRPOBMJG-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.19, ALogP 2.73, HBA 5, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)N1C1CCC(N2CCc3ccccc3C2)CC1
InChIKey: YKDSRIXEEBYQEB-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 360.46, ALogP 3.65, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C1=O
InChIKey: UGIVRDOCHMXQLW-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: ADBJQPXZUYOOEQ-VLIAUNLRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.41, ALogP 2.86, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: BDLXCRNZHKNUCS-VFNWGFHPSA-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 368.43, ALogP 2.65, HBA 4, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: IBAWFPDAZBAXMO-HHHXNRCGSA-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 501.68, ALogP 4.01, HBA 3, HBD 4, PSA 103.25, QED 0.33
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N(C)CCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: VPXIXNOYGWAFBJ-TWRBBEJXSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 577.77, ALogP 4.87, HBA 5, HBD 4, PSA 129.55, QED 0.16
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)NCCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: PIGZARJNTKNUIJ-XDAJTCOGSA-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 nM (pChEMBL 9)
Descriptors: MW 563.74, ALogP 4.53, HBA 5, HBD 5, PSA 138.34, QED 0.14
Compound (SMILES): c1ccc(NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: SYTXFJLANOSNFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 415.55, ALogP 3.9, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1
InChIKey: ZLFLXBCKFALASU-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 443.6, ALogP 4.07, HBA 5, HBD 3, PSA 69.11, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccccc4C3=O)CC2)CC1
InChIKey: OZMAVRLBUFUUJL-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.53, ALogP 3.42, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: FJKKVOAZFMLBII-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.22, ALogP 2.57, HBA 7, HBD 3, PSA 138.48, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: KJQLQEWCQDLQEA-GXFFZTMASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.42, ALogP -0.77, HBA 7, HBD 2, PSA 136.56, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: PDYICDUZWJCQQF-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.52, ALogP 0.83, HBA 7, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): COc1ccccc1CCN1CCN(CCCc2ccccc2)CC1
InChIKey: VXHNZWJDUQQSEQ-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIKey: BRSYUNJNYYWNHY-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): NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: PFHVDWXLOBKESO-MHZLTWQESA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 581.62, ALogP 4.68, HBA 4, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): COc1cccc2oc(-c3ccc(F)cc3)cc(=O)c12
InChIKey: KMZLUSUMKZLCBD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1
InChIKey: PKLJUXFGICQUNP-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CNCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: JXVBEWOAJQNHNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 485.64, ALogP 4.14, HBA 6, HBD 3, PSA 90.87, QED 0.31
Compound (SMILES): CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1
InChIKey: MFGSDSRTGUVZQG-DFQSSKMNSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus
UniProt: P0C0E6
Assay: Displacement of [CH3-3H]deoxythymidine from Varicella zoster virus recombinant thymidine kinase after 30 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.46, ALogP 3.03, HBA 7, HBD 2, PSA 97.72, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OCC(O)CN2CCCCC2)cc1
InChIKey: IHCSOZZNVAFSOX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: VXVNMUQIRGITQV-WMLDXEAASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.56, ALogP 0.54, HBA 7, HBD 2, PSA 133.32, QED 0.33
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: PPMWKOUCHYHRKC-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): C[C@H](CC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1
InChIKey: BXOMSSZQDYWGJB-HSZRJFAPSA-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 477.61, ALogP 5.53, HBA 3, HBD 2, PSA 71.09, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1
InChIKey: HGOXUQUWFDSTAA-NRFANRHFSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.56, ALogP 3.41, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): c1ccc(C2CCCCN2C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: WGWBIIDCWJHIOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 468.65, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.4
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2C1
InChIKey: GXQXCSXSNUMKJD-XJDOXCRVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.47, ALogP 1.88, HBA 5, HBD 4, PSA 120.9, QED 0.42
Compound (SMILES): Clc1ccccc1CCN1CCN(c2[nH]nc3c2CCc2ccccc2-3)CC1
InChIKey: DBPSAINLCKSSJL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor D4
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 392.93, ALogP 4.19, HBA 3, HBD 1, PSA 35.16, QED 0.72
Compound (SMILES): CC(C)N(CC(O)COc1ccc(C(=O)CCc2ccccc2)cc1)C(C)C
InChIKey: ROPGZQQRTXTXRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 383.53, ALogP 4.36, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: CRSRSQNHOYZNPH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.57, ALogP 4.2, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): OC(COc1ccccc1C(O)CCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: NMNPPYXDZREMDV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.58, ALogP 4.05, HBA 5, HBD 2, PSA 56.17, QED 0.47
Compound (SMILES): CCCCC(N)C(=O)N1CCCCC1
InChIKey: MHNFDNJENWJAHH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 198.31, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): c1ccc(CCCN2CCCCC2)cc1
InChIKey: LFJUASFZPZFRFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 203.33, ALogP 3.11, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): c1ccc(CCN2CCN(c3ccccn3)CC2)cc1
InChIKey: LQCYBWKPUXERHX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 267.38, ALogP 2.45, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CC1CCN(CCc2ccccc2)CC1
InChIKey: HRWOMUZLXQICPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 203.33, ALogP 2.96, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1NCCc2c(-c3ccc4[nH]ccc4c3)[nH]c3cccc1c23
InChIKey: LEQTVGHPTNSWLT-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 301.35, ALogP 3.6, HBA 1, HBD 3, PSA 60.68, QED 0.49
Compound (SMILES): O=C1NCc2c(-c3ccccc3)[nH]c3cccc1c23
InChIKey: IYQQQOPMPOKHBL-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 8.300999641418457)
Descriptors: MW 248.29, ALogP 3.08, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): O=C1NCc2c[nH]c3cccc1c23
InChIKey: PYLXNOZFJZQGBX-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 172.19, ALogP 1.41, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cc1OC
InChIKey: OKVKLZPKRNEJKI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 391.54, ALogP 4.56, HBA 7, HBD 2, PSA 81.22, QED 0.37
Compound (SMILES): Cc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCc1ccccn1
InChIKey: FYIDUMMKLNXSFF-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 493.61, ALogP 5.76, HBA 4, HBD 2, PSA 80.32, QED 0.31
Compound (SMILES): Clc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1Cl
InChIKey: MXPILNNLSULRSB-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 377.36, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): COc1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: OTYCWDJAFZNXAF-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): C[C@@H](CC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1
InChIKey: BXOMSSZQDYWGJB-QHCPKHFHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.61, ALogP 5.53, HBA 3, HBD 2, PSA 71.09, QED 0.32
Compound (SMILES): NCCCCN1CCN(CCCc2ccccc2)CC1
InChIKey: KAANMJJXMDCTFH-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 275.44, ALogP 1.98, HBA 3, HBD 1, PSA 32.5, QED 0.74
Compound (SMILES): NCCCN1CCN(CCCc2ccccc2)CC1
InChIKey: QXAVRIBVRRIVFU-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 261.41, ALogP 1.59, HBA 3, HBD 1, PSA 32.5, QED 0.81
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(O[C@H]4CCN(C(=N)N)C4)cc3)cc2C1
InChIKey: KEMVTEALAWDZSJ-XJDOXCRVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.52, ALogP 1.49, HBA 5, HBD 5, PSA 161.98, QED 0.33
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)C1
InChIKey: HMCODFFVZZHCLM-HMTLIYDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.53, ALogP 2.59, HBA 5, HBD 4, PSA 135.96, QED 0.39
Compound (SMILES): O[C@H]1Cc2ccccc2C1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: WAFWIRIIXUFABJ-QBHOUYDASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 456.59, ALogP 3.39, HBA 6, HBD 3, PSA 82, QED 0.4
Compound (SMILES): CCCC(N)C(=O)N1CCCCC1
InChIKey: ZMEMJRDPYLWFGD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 184.28, ALogP 1.13, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): CCC(N)C(=O)N1CCCCC1
InChIKey: ZCICKIPNYNVXMI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 88700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 170.26, ALogP 0.74, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): NCC(N)C(=O)N1CCCCC1
InChIKey: JVCNLFFNIXVBAD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 171.24, ALogP -0.72, HBA 3, HBD 2, PSA 72.35, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: VVZFBVIPGIVQRI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 363.4, ALogP 0.77, HBA 6, HBD 4, PSA 132.96, QED 0.36
Compound (SMILES): CC1CCN(CCCc2ccccc2)CC1
InChIKey: KTMRLYLKGLPIQW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 217.36, ALogP 3.35, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1
InChIKey: HBEWWMJAYHPHBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 471.61, ALogP 4.56, HBA 5, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCC[C@@H]2CCCc3c(OC)cccc32)CC1
InChIKey: INGWKGCHJJYQIB-FQEVSTJZSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN(C2CCCN(c3ccccc3)C2)C1=O
InChIKey: KUMPYNAQSAMMEH-CMTDTASOSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 574.73, ALogP 3.21, HBA 6, HBD 2, PSA 107.37, QED 0.43
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN(CCC(c2ccccc2)c2ccccc2)C1=O
InChIKey: LXCUULSIVUCZLY-XCFYWRQRSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 609.77, ALogP 4.76, HBA 5, HBD 2, PSA 104.13, QED 0.26
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN(CCCc2ccccc2)C1=O
InChIKey: JPOFLPAPXHQXEJ-LNOYQOGMSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.67, ALogP 3.17, HBA 5, HBD 2, PSA 104.13, QED 0.42
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: ZQKHTXVTPWRZTN-JHTIXPBXSA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 560.48, ALogP 3.7, HBA 5, HBD 3, PSA 112.92, QED 0.39
Compound (SMILES): N#Cc1[nH]c2cccc3c2c1CCNC3=O
InChIKey: HBZGWQIGAVXYTC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 211.22, ALogP 1.33, HBA 2, HBD 2, PSA 68.68, QED 0.69
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HDBHDPIRGZHXCM-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.58, ALogP 2.54, HBA 5, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HAIGFFSNUYJTQK-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.52, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: ZZEIPXVXVCUKGA-XJKSGUPXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.47, ALogP 0.82, HBA 6, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: XSRNARMVVHYSOO-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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 353.47, ALogP 3.39, HBA 4, HBD 0, PSA 49.62, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccccc1CCN1CCN(CCCc2ccccc2)CC1
InChIKey: FSMJTIORYULTNT-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 353.47, ALogP 3.39, HBA 4, HBD 0, PSA 49.62, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCC[C@H]2CCCc3c(OC)cccc32)CC1
InChIKey: INGWKGCHJJYQIB-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): COc1cccc2c1CCC[C@@H]2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-LJQANCHMSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCC(O)C1
InChIKey: CMEJZCCOTAAGJD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 371.31, ALogP 2.98, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJXBWDNNWDVMN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 393.38, ALogP 1.09, HBA 7, HBD 3, PSA 150.08, QED 0.4
Compound (SMILES): COc1ccc(F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: UROCNOMWWGVJRX-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 314.4, ALogP 3.42, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)c3ccc(OC)cc3)CC2)cc1
InChIKey: OIZIPNKDGRHAPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.71, ALogP 4.5, HBA 7, HBD 3, PSA 134.19, QED 0.19
Compound (SMILES): COc1ccc(-c2c(C)nn(C)c2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: ANZFXGLNFJTREE-DHLKQENFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 404.56, ALogP 4.3, HBA 5, HBD 2, PSA 51.11, QED 0.64
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1
InChIKey: KIEVPIBIYKKJRJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: XSMMFHYHIAOGPC-QGTPRVQTSA-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 457.55, ALogP 0.64, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): CNCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: PJWUXKNZVMEPPH-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum Pfmrk
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 265.34, ALogP 0.73, HBA 4, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: YVCCTHCWKOIESX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 438.51, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: PFIFGQWOKBQYID-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.41, ALogP 1.49, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): C=CCOC(=O)N1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)C1
InChIKey: YAKWWGRPUVLVJG-SKCDSABHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.6, ALogP 3.4, HBA 7, HBD 2, PSA 127.41, QED 0.22
Compound (SMILES): C=CCN1CCC2c3cc(O)ccc3CC1C2C
InChIKey: ZOJJMIHMCCDEFD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor was determined
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 243.35, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.31, ALogP 0.47, HBA 4, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): O=C1NCCc2c(-c3cccnc3)[nH]c3cccc1c23
InChIKey: KXPPOBXQOHQSAK-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 263.3, ALogP 2.52, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)NO)cc1
InChIKey: HCQXIXVRBXTURQ-NZQKXSOJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.56, ALogP 2.43, HBA 6, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): CC(C)CCNC(=O)c1ccncc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIKey: LIMMKNLUGJOUFG-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.54, ALogP 4.95, HBA 4, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): CC(C)CCNC(=O)c1cccnc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIKey: JTDGLJYOAPIGTA-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 431.54, ALogP 4.95, HBA 4, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): CC(C)CCNC(=O)c1ccccc1-c1ccncc1CNC(=O)OCc1ccccc1
InChIKey: STJSBYJNUJPZHM-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.54, ALogP 4.95, HBA 4, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCN[C@@H]2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-OAQYLSRUSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): CCC(C)C(N)C(=O)N1CCC(F)C1
InChIKey: INAAURZIHBQNQA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 202.27, ALogP 0.93, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1
InChIKey: SBIQGLZKCCTUIC-HEHGZKQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.5, ALogP 0, HBA 7, HBD 4, PSA 145.27, QED 0.25
Compound (SMILES): CCCN([C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1)S(C)(=O)=O
InChIKey: CPBPQYOAJUZJNL-SWLSCSKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.52, ALogP 0, HBA 7, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: YNSHKUPPIHHCNP-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 484.56, ALogP 0.19, HBA 8, HBD 2, PSA 146.21, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: YQLGIKXRTZJNLK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.59, ALogP 4.23, HBA 5, HBD 2, PSA 70, QED 0.44