lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([O-])c1ccnc(Cc2cc(Cl)ccc2OCc2ccccc2)c1.[Na+]
InChIKey: RDZUFGPZNXDWET-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 353.81, ALogP 4.6, HBA 3, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): COc1cccc([C@@]2(OCC3CC3)CCCC[C@@H]2CN(C)C)c1
InChIKey: XACDGGGJRPPGDU-QUCCMNQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 317.47, ALogP 4.07, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: IXAZZNONZSLTKY-QUCCMNQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 319.49, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)c2ccccc2)cc1
InChIKey: YZLDUGXGQUKXQJ-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 516.69, ALogP 6.02, HBA 6, HBD 1, PSA 75.52, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)N(CCCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)c2ccccc2)c1
InChIKey: SMSRZWPUWULUBO-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 516.69, ALogP 6.02, HBA 6, HBD 1, PSA 75.52, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)N(CCCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nnc1C(C)C)C2)c1ccccc1
InChIKey: BIDHOLBHYBEPOD-GPOLMCQNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.69, ALogP 6.02, HBA 6, HBD 1, PSA 75.52, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: ZISAHLADKQRRPH-NTCNTBNZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 490.82, ALogP 3.36, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2C(C)(C)C)cc1OC
InChIKey: ITTCMJKZDOEMMP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.61, ALogP 4.06, HBA 5, HBD 1, PSA 90.19, QED 0.4
Compound (SMILES): Cc1noc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)n1
InChIKey: MUQCEIXNSWAZGS-LILOVNGRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 490.82, ALogP 4.53, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): Cn1cc(-c2cccc(F)c2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: OJFXKQROKKJNQP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.48, ALogP 3.24, HBA 6, HBD 2, PSA 105.02, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: AYHXZMHKTXHFLA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 545.07, ALogP 3.02, HBA 7, HBD 3, PSA 119.66, QED 0.45
Compound (SMILES): Cn1cc(-c2cccc(F)c2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: XEZYOPVIDOJUKL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 462.49, ALogP 3.1, HBA 6, HBD 2, PSA 105.02, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)NC3CCN(S(C)(=O)=O)CC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: GTRHBKNWTACPMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 551.09, ALogP 1.83, HBA 7, HBD 3, PSA 127.5, QED 0.44
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NS(C)(=O)=O)sc12
InChIKey: GOFYUEAKHHJNFS-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.54, ALogP 2.82, HBA 9, HBD 3, PSA 117.1, QED 0.35
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)cc1
InChIKey: CGEIKXUPHBHCKZ-BPFVEMAFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 413.9, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=C(CS)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OJDOJGWVKJJLMB-HNNXBMFYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 315.39, ALogP 2.4, HBA 3, HBD 3, PSA 66.4, QED 0.72
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2)nc2sc(N)nc12
InChIKey: IKXFUSDAMJSAQO-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.47, ALogP 2.75, HBA 8, HBD 3, PSA 96.95, QED 0.47
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)COCc3ccccc3)cc2Cl)CC1
InChIKey: SOYBOJZGAPAEEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2Cl)CC1
InChIKey: IWSOFJPLHFSLJW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.93, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CCOC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: SLZZYQMELQFPSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.94, ALogP 3.58, HBA 5, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(CO)CC2)c1ccc(Cl)s1
InChIKey: IAMMCOFZLZQCHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.91, ALogP 3.01, HBA 4, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(/C=C/CO)CC2)c1ccc(Cl)s1
InChIKey: IHZSBLSYJJHIIU-YCRREMRBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.94, ALogP 3.57, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=S(=O)(NC1C2CCCCC1CC2)c1ccc(Cl)s1
InChIKey: LLPXEFMTHNCKNM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.88, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): N[C@@H]1C[C@@H]1C(=O)O
InChIKey: LHKAUBTWBDZARW-STHAYSLISA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human recombinant GABAc rho1 receptor expressed in Xenopus laevis oocytes at -60mV by two-electrode voltage clamp method
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 101.11, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): C[C@@H](CCN)C(=O)O
InChIKey: AEBRINKRALSWNY-BYPYZUCNSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human recombinant GABAc rho1 receptor expressed in Xenopus laevis oocytes at -60mV by two-electrode voltage clamp method
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 117.15, ALogP 0.06, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): C[C@H](CCN)C(=O)O
InChIKey: AEBRINKRALSWNY-SCSAIBSYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAc rho1 receptor expressed in Xenopus laevis oocytes at -60mV by two-electrode voltage clamp method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 117.15, ALogP 0.06, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OC)CN2)c1
InChIKey: IQDCIRJRTXUGDV-JVYGEBFASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 531.64, ALogP 3.61, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)c1
InChIKey: CPPXTZVZIDUKJO-FXSWLTOZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.62, ALogP 2.96, HBA 5, HBD 4, PSA 101.9, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCCN2)c1
InChIKey: QOXKSOYSLISNQZ-UODIDJSMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 501.62, ALogP 3.99, HBA 4, HBD 3, PSA 81.67, QED 0.44
Compound (SMILES): CCCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: BJSPCVGBAKIYFP-MJGOQNOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.46, ALogP 4.07, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: ZFUPFIUXGORYPF-AEFFLSMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.44, ALogP 3.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)c2ccccc2)cc1
InChIKey: JUXBGMCJLYWPSS-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.69, ALogP 6.32, HBA 5, HBD 1, PSA 66.29, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)N(CCCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)c2ccccc2)c1
InChIKey: FKCAMFNRBHONBH-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.69, ALogP 6.32, HBA 5, HBD 1, PSA 66.29, QED 0.39
Compound (SMILES): Cc1noc(-c2c(Cl)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)n1
InChIKey: DBJGJJQFAGHCHY-LILOVNGRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 507.27, ALogP 5.04, HBA 6, HBD 2, PSA 101.14, QED 0.47
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@](C)(O)C(F)(F)F)c(F)c1
InChIKey: WPLIXKJNKYUJKF-SFHVURJKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.33, ALogP 3.35, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1
InChIKey: XFTBWHJLZXUJBO-NTCNTBNZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 483.25, ALogP 4.47, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): COC(=O)c1cc(NC(=O)/C=C/c2ccco2)ccc1N1CCOCC1
InChIKey: KVMZTMIXUYFYTD-FNORWQNLSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aures sortase A by FRET assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 356.38, ALogP 2.55, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): Cn1cc(-c2ccsc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: IXTJFQPCKLOPDZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 450.52, ALogP 3.02, HBA 7, HBD 2, PSA 105.02, QED 0.5
Compound (SMILES): Cn1cc(-c2ccccc2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: FJGQUQATJORJJU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 462.49, ALogP 3.1, HBA 6, HBD 2, PSA 105.02, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)NC3CN(S(C)(=O)=O)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: JYKZDTHDFRXKQT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 551.09, ALogP 1.83, HBA 7, HBD 3, PSA 127.5, QED 0.44
Compound (SMILES): Cn1cc(C2C=CN=N2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: FIVGKJJWXJXLRA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.46, ALogP 2.31, HBA 8, HBD 2, PSA 129.74, QED 0.66
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2nc3c(s2)CN(C)CC3)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIKey: RJANOYGGZVXLGN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.04, ALogP 2.41, HBA 6, HBD 3, PSA 110.43, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(C)c(CCO)sc2=O)c(N)n1
InChIKey: RWODGYBNOPNGQQ-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 279.37, ALogP 1.09, HBA 6, HBD 2, PSA 81.14, QED 0.88
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)cc1
InChIKey: IIIZQYRMSFTVQP-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 379.46, ALogP 3.08, HBA 3, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nccnc12
InChIKey: FLYSGGFIJWABBI-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.39, ALogP 2.78, HBA 7, HBD 2, PSA 83.82, QED 0.51
Compound (SMILES): CCCCC1([C@@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: HBUPHLCCOHKMME-QPAUGHQASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.53, ALogP 4.2, HBA 3, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): CN1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: BERLNDGSHCXVKP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.01, ALogP 3.74, HBA 9, HBD 2, PSA 104.32, QED 0.31
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)COc3ccccc3)cc2Cl)CC1
InChIKey: SNYLXINFZFDVHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 373.88, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(OC)no3)CC2)c(F)c1
InChIKey: XTMBMYRXRQHHIJ-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 550.37, ALogP 4.72, HBA 7, HBD 2, PSA 119.76, QED 0.39
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: LPFDGODMHWRNHZ-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 508.3, ALogP 4.98, HBA 4, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)c3ccno3)CC2)c(F)c1
InChIKey: CZQCGKNDOKTZEE-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.35, ALogP 4.72, HBA 6, HBD 2, PSA 106.35, QED 0.46
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccccc2)c1.[Na+]
InChIKey: VRFFAALPCBSBQF-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 352.82, ALogP 5.21, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: ZCBQEXNDAUWJPW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.8, ALogP 4.6, HBA 3, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): O=C(O)c1[nH]c(CN(C2CCCCC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)nc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GBTGJEIWPHUICK-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]VCAMIg from VLA4 expressed in Jurkat cells
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 598.55, ALogP 7.2, HBA 4, HBD 2, PSA 103.36, QED 0.21
Compound (SMILES): O=C(O)c1[nH]c(CN(C2CCCCC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)nc1Cc1ccc2ccccc2c1
InChIKey: STOFABAKBJPYPQ-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]VCAMIg from VLA4 expressed in Jurkat cells
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 572.51, ALogP 6.68, HBA 4, HBD 2, PSA 103.36, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCN2)c1
InChIKey: WULLYSXEDSDDPT-DSNGMDLFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 487.59, ALogP 3.6, HBA 4, HBD 3, PSA 81.67, QED 0.45
Compound (SMILES): CC(C)C(c1nc(Cc2ccc3ccccc3c2)c(C(=O)O)[nH]1)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: PKLXUXOLWGFFOC-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]VCAMIg from VLA4 expressed in Jurkat cells
Measurement: IC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 546.48, ALogP 6.18, HBA 4, HBD 2, PSA 103.36, QED 0.27
Compound (SMILES): COc1cccc([C@@]2(OC)CCCC[C@@H]2CN(C)C)c1
InChIKey: VWXSFQRIRPPNDO-WBVHZDCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)N(CCCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nnc1C(C)C)C2)c1ccccc1
InChIKey: DUYQIPZSCJDDKS-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 500.69, ALogP 6.32, HBA 5, HBD 1, PSA 66.29, QED 0.39
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccoc2)C(c2ccccc2)C1
InChIKey: LHUZQSJUWNSCSM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.51, ALogP 3.97, HBA 4, HBD 1, PSA 84.87, QED 0.39
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)NCc1ccccc1)c1ccccc1
InChIKey: VPFJSJRNUOALOS-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 500.69, ALogP 5.68, HBA 5, HBD 1, PSA 66.29, QED 0.41
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@@](C)(O)C(C)C)c(F)c1
InChIKey: PVZLGDZOZMXDFG-NRFANRHFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.41, ALogP 3.44, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1
InChIKey: WPLIXKJNKYUJKF-GOSISDBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 417.33, ALogP 3.35, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)[C@H](CC(C)C)C2)cc1OC
InChIKey: PQHVVWQJRVCDPO-JOCHJYFZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.61, ALogP 4.06, HBA 5, HBD 1, PSA 90.19, QED 0.37
Compound (SMILES): COC(=O)c1cc(NC(=O)/C=C/c2cccs2)ccc1N1CCOCC1
InChIKey: ADWAUCMXNMRZRE-FNORWQNLSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aures sortase A by FRET assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.45, ALogP 3.02, HBA 6, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): Cn1cc(-c2cccnc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: GGLPGJVTKZZDOK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 445.48, ALogP 2.35, HBA 7, HBD 2, PSA 117.91, QED 0.5
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: FZXMYKGXLJPDMQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 515.04, ALogP 2.41, HBA 6, HBD 3, PSA 110.43, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(NC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)c(=O)n(C)c2)cc1
InChIKey: DIKUASZNXNXSOM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.52, ALogP 2.97, HBA 7, HBD 2, PSA 114.25, QED 0.47
Compound (SMILES): CN1CCc2nc(C(=O)NC3CCNCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: IXZPJIUGSCCDCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473, ALogP 2.16, HBA 6, HBD 4, PSA 102.15, QED 0.47
Compound (SMILES): Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1
InChIKey: VXCONGLPCAPYEU-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 280.35, ALogP 0.48, HBA 7, HBD 2, PSA 94.03, QED 0.85
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: GNFGAVCXKPDIDD-QUJGQYFQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.52, ALogP 4.05, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): N=C(N)N/N=C/c1ccc(/C=N/NC(=N)N)cc1
InChIKey: DJQYBCUFGZTQSR-IAGONARPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 246.28, ALogP -0.68, HBA 4, HBD 6, PSA 148.52, QED 0.24
Compound (SMILES): Cc1cnc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2n1
InChIKey: VTXVSDWMIQHUGV-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.42, ALogP 3.09, HBA 7, HBD 2, PSA 83.82, QED 0.5
Compound (SMILES): Cc1cnc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2n1
InChIKey: SILWDMNSPADQHV-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.42, ALogP 3.09, HBA 7, HBD 2, PSA 83.82, QED 0.5
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCCN4CCOCC4)c23)ccc1OCc1ccccn1
InChIKey: HYWZCMMMRGRRRF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 495.97, ALogP 3.83, HBA 9, HBD 2, PSA 110.31, QED 0.32
Compound (SMILES): OC1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: YJELZTGEMAQGHU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510, ALogP 3.95, HBA 9, HBD 3, PSA 121.31, QED 0.27
Compound (SMILES): OCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: BVXBBIZFISJCMB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.84, ALogP 3.1, HBA 8, HBD 3, PSA 118.07, QED 0.4
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2Cl)CC1
InChIKey: SDHOGIQMQNVNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.91, ALogP 4.05, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccccc2)cc1)N(Cc1ccccc1)c1cccn(O)c1=S
InChIKey: FGVRDWMLTSAQAQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4591 nM (pChEMBL 5.340000152587891)
Descriptors: MW 464.57, ALogP 5.64, HBA 6, HBD 1, PSA 71.77, QED 0.28
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCCN1O
InChIKey: DIWCYPNWGCAUKU-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.85, ALogP 2.79, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): O=C([O-])c1csc(Cc2cc(Cl)ccc2OCc2ccccc2)c1.[Na+]
InChIKey: YIRXLRZAKBIQRL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.85, ALogP 5.27, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CO[C@]1(c2ccccc2)CCCC[C@@H]1CN(C)C
InChIKey: HRKLUXSFAYPUIK-CVEARBPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CO[C@@]1(c2ccccc2)CCCC[C@H]1CN(C)C
InChIKey: HRKLUXSFAYPUIK-JKSUJKDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)NC(C)C)c1ccccc1
InChIKey: YRYVZPIAIBHXNY-UBRQYEGLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.65, ALogP 4.89, HBA 5, HBD 1, PSA 66.29, QED 0.62
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)Nc1ccccc1)c1ccccc1
InChIKey: PWCOKUZCBGXGGD-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.66, ALogP 6.01, HBA 5, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@@H](O)C(C)(C)C)c(F)c1
InChIKey: AWARRHATTAOZIW-GOSISDBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.41, ALogP 3.44, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@H](O)C(F)(F)F)c(F)c1
InChIKey: PYQVBEAYNAXQOE-HNNXBMFYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 403.3, ALogP 2.96, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@@H](O)C(C)C)c(F)c1
InChIKey: STPGUVGBBUKEOY-SFHVURJKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 377.39, ALogP 3.05, HBA 4, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): O=C(O)CC1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21
InChIKey: WOXAQXBQXVXPHE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity against human integrin alphaVbeta3 expressed in CHO-K1 cells measured after 4 hrs by Cell adhesion assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.56, ALogP 4.31, HBA 5, HBD 4, PSA 127.42, QED 0.29
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@@H](O)C(F)(F)F)c(F)c1
InChIKey: PYQVBEAYNAXQOE-OAHLLOKOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.3, ALogP 2.96, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): Cn1cc(-c2cccc(O)c2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: NQHIKOUEIKTYET-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.49, ALogP 2.66, HBA 7, HBD 3, PSA 125.25, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc(O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: ZNBSWNJGFHGISJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 460.49, ALogP 2.66, HBA 7, HBD 3, PSA 125.25, QED 0.43
Compound (SMILES): CN1CCc2nc(C(=O)NC3CNCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: YHKBTZIBCZKWPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473, ALogP 2.16, HBA 6, HBD 4, PSA 102.15, QED 0.47
Compound (SMILES): Cn1cc(-c2ccccc2O)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: OYXHTTOPLOXRLY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.49, ALogP 2.66, HBA 7, HBD 3, PSA 125.25, QED 0.43
Compound (SMILES): CN1CCc2nc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: HSURSXUYOFVNCD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.12, ALogP 3.8, HBA 7, HBD 3, PSA 119.66, QED 0.44
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): CC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: VCLIJEXQJYQZJP-GFXFGIRVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.25, HBA 3, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): CCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: RMECTAMPYLXVMJ-LHWQUMODSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.41, ALogP 2.64, HBA 3, HBD 2, PSA 77.84, QED 0.72
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)cnc12
InChIKey: BJILNBJSTFTMIK-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.41, ALogP 2.37, HBA 8, HBD 3, PSA 109.84, QED 0.44
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2Cl)CC1
InChIKey: IKOHDVPRNAINBB-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 383.92, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCOCC4)c23)ccc1OCc1ccccn1
InChIKey: GOWVVIDXCJWUFJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 481.94, ALogP 3.43, HBA 9, HBD 2, PSA 110.31, QED 0.37
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HVBCQBVRPBCTHZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.4, ALogP 3.6, HBA 7, HBD 1, PSA 98.07, QED 0.57
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N(C)c3cccn(O)c3=O)cc2)cc1
InChIKey: WIAJGSYMEDWMGP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 402.43, ALogP 2.71, HBA 7, HBD 1, PSA 98.07, QED 0.64
Compound (SMILES): O=C([O-])c1ccc(Cc2cc(Cl)ccc2OCc2ccccc2)s1.[Na+]
InChIKey: HXWMHPDAHRZXLK-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.85, ALogP 5.27, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C([O-])c1ccc(Cc2cc(Cl)ccc2OCc2ccccc2)o1.[Na+]
InChIKey: CXXYYIHGGMZUAL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 342.78, ALogP 4.8, HBA 3, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): Cc1cc(C(=O)[O-])oc1Cc1cc(Cl)ccc1OCc1ccccc1.[Na+]
InChIKey: XKRBCHJTGABSNC-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.81, ALogP 5.11, HBA 3, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C[C@@H]2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1=O
InChIKey: SDBXVHANLMKILP-CJESRSHOSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]VCAMIg from VLA4 expressed in Jurkat cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 483.37, ALogP 2.91, HBA 4, HBD 1, PSA 94.99, QED 0.68
Compound (SMILES): CNC[C@@H]1CCCC[C@@]1(OC)c1cccc(O)c1
InChIKey: OSJBPKOZISTQCO-DZGCQCFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 249.35, ALogP 2.64, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CNC[C@@H]1CCCC[C@@]1(OC)c1cccc(OC)c1
InChIKey: ZQJYAEVPJBDRFS-GOEBONIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.95, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CNC[C@H]1CCCC[C@]1(OC)c1cccc(O)c1
InChIKey: OSJBPKOZISTQCO-HIFRSBDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 249.35, ALogP 2.64, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CCCNC(=O)N(CCCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nnc1C(C)C)C2)c1ccccc1
InChIKey: WBSRZJQISJYJIC-UBRQYEGLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.65, ALogP 4.89, HBA 5, HBD 1, PSA 66.29, QED 0.59
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)NC1CCCC1)c1ccccc1
InChIKey: PAKDJVACSZEOLD-GPOLMCQNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.69, ALogP 5.43, HBA 5, HBD 1, PSA 66.29, QED 0.55
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@H](C)O)c(F)c1
InChIKey: MLQVLQCUUQNCGW-JTQLQIEISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 349.33, ALogP 2.42, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@@H](C)O)c(F)c1
InChIKey: MLQVLQCUUQNCGW-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 349.33, ALogP 2.42, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)[C@H](C(C)C)C2)cc1OC
InChIKey: NHRRFDZINPNYTH-QFIPXVFZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.58, ALogP 3.67, HBA 5, HBD 1, PSA 90.19, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(S(C)(=O)=O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: QZOIWKBYWVWXTO-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 522.59, ALogP 2.36, HBA 8, HBD 2, PSA 139.16, QED 0.42
Compound (SMILES): O=Cc1cc(NC(=O)/C=C/c2cccs2)ccc1N1CCOCC1
InChIKey: UUEPBEYMSAMGMY-GQCTYLIASA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aures sortase A by FRET assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 342.42, ALogP 3.05, HBA 5, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): Cn1cc(C2C=NC=N2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: CSAUVQDMXRETMK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 434.46, ALogP 1.45, HBA 8, HBD 2, PSA 129.74, QED 0.65
Compound (SMILES): CN1CCc2nc(C(=O)NC3CN(C(=O)OC(C)(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: QONKHBKJVKMNDU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.12, ALogP 3.8, HBA 7, HBD 3, PSA 119.66, QED 0.44
Compound (SMILES): Cc1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[nH]1
InChIKey: IQXMSKNDTHUFOZ-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.41, ALogP 3.02, HBA 6, HBD 3, PSA 86.72, QED 0.46
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)Cc3ccc(F)cc3)cc2Cl)CC1
InChIKey: ZGDAAENDKZIMAW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 375.88, ALogP 3.8, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCCCO4)c23)ccc1OCc1ccccn1
InChIKey: YXSPCGHWERIFCY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 495.97, ALogP 4.52, HBA 9, HBD 2, PSA 110.31, QED 0.35
Compound (SMILES): COC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: RHSAUGZCZKFNLC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510, ALogP 4.21, HBA 9, HBD 2, PSA 110.31, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3)cc2Cl)CC1
InChIKey: PUIFCTVMZJJWPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.86, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)N1CCOCC1
InChIKey: GJFWRLSCEYCXSO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 519.96, ALogP 2.59, HBA 8, HBD 1, PSA 118.38, QED 0.48