lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)cc1
InChIKey: LAMUPVVILVBHJF-VAPLLCTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523.67, ALogP 5.43, HBA 5, HBD 1, PSA 59, QED 0.54
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C#N)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: JAOLQNOGMSKATQ-VAPLLCTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 518.66, ALogP 5.3, HBA 5, HBD 1, PSA 73.56, QED 0.55
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C(C)(C)C)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: GTRBALJVIPOIBZ-LHEOBKLGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 549.76, ALogP 6.72, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cc(F)cc(F)c3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: PUBSQRWHEBSORN-ZDRBTZMISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.63, ALogP 5.7, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccn3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: UILYDWPVKDMLCL-AKOOALSVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 175.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 494.64, ALogP 4.82, HBA 5, HBD 1, PSA 62.66, QED 0.61
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccnc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: SREZEGRENRFSJE-AKOOALSVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 341.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 494.64, ALogP 4.82, HBA 5, HBD 1, PSA 62.66, QED 0.61
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccncc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: AAKKTJVHZGBWLJ-AKOOALSVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 246.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 494.64, ALogP 4.82, HBA 5, HBD 1, PSA 62.66, QED 0.61
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccsc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: DSSSZHYCKLIZGW-ZDHFQYEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor assessed as inhibition of corticoid-induced transcription in human A549 cells by GRE-linked luciferase reporter gene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 499.68, ALogP 5.49, HBA 5, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BANRVMJUSXDIBF-NNJIEVJOSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 19090 nM (pChEMBL 4.71999979019165)
Descriptors: MW 413.86, ALogP 1.86, HBA 4, HBD 4, PSA 105.66, QED 0.51
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCNC1
InChIKey: AZUPVGFTZXWNOW-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.99, ALogP 3.44, HBA 6, HBD 1, PSA 70.47, QED 0.65
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CCCc2ccccc2)C1
InChIKey: JPJXVZBGYBEWQN-UIOOFZCWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 576.17, ALogP 5.78, HBA 6, HBD 0, PSA 61.68, QED 0.28
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC[C@H](n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)C2)C1
InChIKey: JBZGTCHTLDTIHZ-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.01, ALogP 3.78, HBA 6, HBD 0, PSA 61.68, QED 0.58
Compound (SMILES): CC(C)N1CC[C@H](N(C)C(=O)N2CC[C@H](n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)C2)C1
InChIKey: RHEIAZQERJIKFS-PMACEKPBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.07, ALogP 4.56, HBA 6, HBD 0, PSA 61.68, QED 0.53
Compound (SMILES): CCN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: VKRCCXYLSZWAHX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCC2)C1
InChIKey: UOCKASIVRXARLO-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.08, ALogP 4.7, HBA 6, HBD 0, PSA 61.68, QED 0.51
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCCC2)C1
InChIKey: XLEBNXXELANZQW-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.11, ALogP 5.09, HBA 6, HBD 0, PSA 61.68, QED 0.48
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCC(C)(C)CC2)C1
InChIKey: INEACRKPYDPVAY-ZEQRLZLVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.19, ALogP 6.12, HBA 6, HBD 0, PSA 61.68, QED 0.38
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC2CC2)C1
InChIKey: RFBOPCUCOYYXLV-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.08, ALogP 4.56, HBA 6, HBD 0, PSA 61.68, QED 0.5
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC2CCCCC2)C1
InChIKey: KXTCHTKEXKEZJN-ZEQRLZLVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 554.16, ALogP 5.73, HBA 6, HBD 0, PSA 61.68, QED 0.4
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIKey: CBUUEZPMVUFWCA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.42, ALogP 3.79, HBA 5, HBD 0, PSA 45.4, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by PAMPA method
Measurement: Kd = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(F)C1
InChIKey: FTIDRMNTTJHUPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.41, ALogP 3.2, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(Cc2ccoc2)C1
InChIKey: JJJKKFREMVFRMZ-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.07, ALogP 4.94, HBA 7, HBD 0, PSA 74.82, QED 0.36
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC2CCOC2)C1
InChIKey: RZPQRBOXKISZBA-VRJTXETASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.11, ALogP 4.19, HBA 7, HBD 0, PSA 70.91, QED 0.48
Compound (SMILES): CN1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: VWOBNWMZSJXLKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 268.32, ALogP 2.13, HBA 5, HBD 0, PSA 45.4, QED 0.68
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCOCC2)C1
InChIKey: VZCUNBALUOBEHK-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.11, ALogP 4.33, HBA 7, HBD 0, PSA 70.91, QED 0.49
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC2CCOCC2)C1
InChIKey: LJLZPSQRAPUBTC-GOTSBHOMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.13, ALogP 4.58, HBA 7, HBD 0, PSA 70.91, QED 0.46
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CCC2CCOCC2)C1
InChIKey: XPHYZINAPPVGJK-ZEQRLZLVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.16, ALogP 4.97, HBA 7, HBD 0, PSA 70.91, QED 0.42
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC(=O)C(C)(C)C)C1
InChIKey: GMHQJBKYAGURAB-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 556.13, ALogP 4.77, HBA 7, HBD 0, PSA 78.75, QED 0.45
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: DQDAYGNAKTZFIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for the HIV Protease inhibitory activity of the compound
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 280.32, ALogP 4.04, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: VFTGDXPPYSWBSO-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.52, ALogP 3.14, HBA 8, HBD 2, PSA 103.68, QED 0.51
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc21
InChIKey: LSPGRTPRIJOMNA-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 510.42, ALogP 5.37, HBA 4, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: WYSKJJIHDSVWPV-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 427.55, ALogP 3.95, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: QLBNWGYCFZRBTF-VWXURSGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 501.63, ALogP 0.74, HBA 8, HBD 3, PSA 130.37, QED 0.48
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: OKQRJNSDZLFCKE-CUYVQJCZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: RMFOYNMWESQGBZ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.6, ALogP 4.49, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@@H]23)O1
InChIKey: FZBBHBCZJLNRCC-CUYVQJCZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4Cl)OC(C)(C)O[C@@H]23)O1
InChIKey: JRTAARITAXOAAO-CUYVQJCZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.02, ALogP 1.67, HBA 8, HBD 3, PSA 130.37, QED 0.52
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: CLNZVLYLUNHHJW-CUYVQJCZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.56, ALogP 1.16, HBA 8, HBD 3, PSA 130.37, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)NCc5ccc(S(N)(=O)=O)cc5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: LEWGDIPTXPUENR-CQAGSAPUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 660.77, ALogP 1.64, HBA 10, HBD 4, PSA 176.54, QED 0.3
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: BTMYCYUSKNWPJE-MBIULKOWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 654.75, ALogP 0.81, HBA 13, HBD 4, PSA 202.32, QED 0.31
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1
InChIKey: UWTHGZFFTNZQDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Activity at M3 muscarinic receptor in guinea pig assessed as effect on carbachol-induced trachea contraction
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 286.42, ALogP 3.25, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1cccc(Cl)c1)C1C=CCCC1
InChIKey: QSFJQYMBIFILOF-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.03, ALogP 4.91, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1cc(F)c(F)c(F)c1)C1CCCCC1
InChIKey: KGVRKQKEMBCJOV-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.57, ALogP 4.9, HBA 3, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccc2ccccc2c1)C1CCCCC1
InChIKey: ZBKXXCRGPCDCCJ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.66, ALogP 5.64, HBA 3, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2F)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: CJZFPYIBTMCQPN-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.59, ALogP 4.62, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(Cl)c(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: PTDVPXOIEWMMPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.42, ALogP 5.52, HBA 5, HBD 0, PSA 46.94, QED 0.46
Compound (SMILES): COc1ccc(N2Cc3c(c4ccc(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: NJQUATWTCFAQNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 453.97, ALogP 4.87, HBA 5, HBD 0, PSA 46.94, QED 0.53
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: NJOXEHZFYGYQTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.97, ALogP 4.87, HBA 5, HBD 0, PSA 46.94, QED 0.53
Compound (SMILES): COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: YNBNVUOECVEHTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 4.35, HBA 5, HBD 0, PSA 46.94, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CN(c2ccc(OC)c(OCCN3CCCCC3)c2)C1=O
InChIKey: XOSWZTBZHAOGQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.22, HBA 6, HBD 0, PSA 56.17, QED 0.54
Compound (SMILES): COc1ccc(N2Cc3c(c4ccc(Cl)cc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: WDLIINQFJCWSHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468, ALogP 5.11, HBA 5, HBD 0, PSA 46.94, QED 0.5
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: FWYDEFAULIELSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 468, ALogP 5.11, HBA 5, HBD 0, PSA 46.94, QED 0.5
Compound (SMILES): COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: JNLFLPPNFADZFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.54, ALogP 4.6, HBA 5, HBD 0, PSA 46.94, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: OJJKKSKUYRTJPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.54, ALogP 4.6, HBA 5, HBD 0, PSA 46.94, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(F)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: KRZIEFJSNCXYLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.54, ALogP 4.6, HBA 5, HBD 0, PSA 46.94, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)c3c(n(C)c4ccccc34)C2O)cc1OCCN1CCC(C)CC1
InChIKey: AKJANOFIDXVZOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 3.95, HBA 6, HBD 1, PSA 67.17, QED 0.62
Compound (SMILES): COc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCCCC1
InChIKey: IRBQSIACRBGJRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.55, ALogP 4.94, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: PMLOBLMWKWWJRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.58, ALogP 5.18, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCN)c1ccccc1
InChIKey: RMNSTABIWGFSQE-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by cell voltage clamp assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.46, ALogP 3.98, HBA 2, HBD 1, PSA 49.57, QED 0.85
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CC[C@H](N)C(F)F)c1ccccc1
InChIKey: RZPQYTXPEIHPIJ-REWPJTCUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by cell voltage clamp assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.47, ALogP 4.61, HBA 2, HBD 1, PSA 49.57, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: FNKQAWOMLOQFHU-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1808.08
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBZMGFMIRYMDNB-ZJXZEEHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 1922.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: GVIRJSRJRJCCJE-HCYVKCTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1940.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as reduction in beta-arrestin 2 recruitment measured after 1.5 hrs by PathHunter assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1809.07
Compound (SMILES): N=C(Nc1ccc2sc(N)nc2c1)c1cccs1
InChIKey: PMJLXZQZFUUSKS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 274.37, ALogP 3.38, HBA 5, HBD 3, PSA 74.79, QED 0.5
Compound (SMILES): N=C(Nc1ccc2nc(N)sc2c1)c1cccs1
InChIKey: DOOGFJOHPWEHOH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 274.37, ALogP 3.38, HBA 5, HBD 3, PSA 74.79, QED 0.5
Compound (SMILES): CCSC(=N)Nc1ccc2sc(N)nc2c1
InChIKey: NXVMLACGHCLFBM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 252.37, ALogP 2.98, HBA 5, HBD 3, PSA 74.79, QED 0.57
Compound (SMILES): CCSC(=N)Nc1ccc2nc(N)sc2c1
InChIKey: ROUITZBECQQTSH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 252.37, ALogP 2.98, HBA 5, HBD 3, PSA 74.79, QED 0.57
Compound (SMILES): N=C(Nc1ccc2sc(NCCc3ccccn3)nc2c1)c1cccs1
InChIKey: YSNNZVROLNMCOZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.51, ALogP 4.84, HBA 6, HBD 3, PSA 73.69, QED 0.33
Compound (SMILES): N=C(Nc1ccc2sc(NCCN3CCOCC3)nc2c1)c1cccs1
InChIKey: SCCBBFJXHRRFRM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.53, ALogP 3.54, HBA 7, HBD 3, PSA 73.27, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: VJXOFNUAQFCRFQ-QTCJXMFWSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 984.19, ALogP -1.38, HBA 13, HBD 11, PSA 336.24, QED 0.05
Compound (SMILES): N=C(Nc1ccc2sc(NC3CCN(Cc4ccccc4)CC3)nc2c1)c1cccs1
InChIKey: WIXPEYLZXBBVCS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.63, ALogP 5.87, HBA 6, HBD 3, PSA 64.04, QED 0.26
Compound (SMILES): N=C(Nc1ccc2sc(NC3CCN(Cc4ccc(F)cc4)CC3)nc2c1)c1cccs1
InChIKey: NKTATTDEPZUQAU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 465.62, ALogP 6.01, HBA 6, HBD 3, PSA 64.04, QED 0.24
Compound (SMILES): CN1CCCC1CCNc1nc2cc(NC(=N)c3cccs3)ccc2s1
InChIKey: IZUZWABUQJOJND-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.56, ALogP 4.69, HBA 6, HBD 3, PSA 64.04, QED 0.43
Compound (SMILES): N=C(Nc1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1
InChIKey: DRFCDCAVGGNYKO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.51, ALogP 4.84, HBA 6, HBD 3, PSA 73.69, QED 0.33
Compound (SMILES): N=C(Nc1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1
InChIKey: NURNOEJZWIKGEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.53, ALogP 3.54, HBA 7, HBD 3, PSA 73.27, QED 0.45
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1
InChIKey: MPTXKTCXRIUELW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.63, ALogP 5.87, HBA 6, HBD 3, PSA 64.04, QED 0.26
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccc(F)cc4)CC3)sc2c1)c1cccs1
InChIKey: LLCLIFTYTYSUOO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.62, ALogP 6.01, HBA 6, HBD 3, PSA 64.04, QED 0.24
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4cnc[nH]4)CC3)sc2c1)c1cccs1
InChIKey: AJUMWQHTJSVBPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.63, ALogP 4.64, HBA 7, HBD 4, PSA 92.72, QED 0.24
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1
InChIKey: ACTRHEQNZRHTRP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.56, ALogP 6.68, HBA 6, HBD 3, PSA 64.04, QED 0.18
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(C4CCOCC4)CC3)sc2c1)c1cccs1
InChIKey: MTWXMNWWNGOHQM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.63, ALogP 4.85, HBA 7, HBD 3, PSA 73.27, QED 0.39
Compound (SMILES): COc1cccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)c1
InChIKey: ZRQNLFRRNDWEQD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.66, ALogP 5.88, HBA 7, HBD 3, PSA 73.27, QED 0.23
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)cc1
InChIKey: JKCMRFBLPLIHBN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 477.66, ALogP 5.88, HBA 7, HBD 3, PSA 73.27, QED 0.23
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)cc1
InChIKey: FHFNDIVJRLHNNN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.67, ALogP 5.66, HBA 8, HBD 3, PSA 90.34, QED 0.17
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccc(C(=O)O)cc4)CC3)sc2c1)c1cccs1
InChIKey: RDEJBAAVSOBTGG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS activity
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 491.64, ALogP 5.57, HBA 7, HBD 4, PSA 101.34, QED 0.2
Compound (SMILES): NS(=O)(=O)[O-].[Na+]
InChIKey: QDWYPRSFEZRKDK-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 by CO2 hydration reaction
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
InChIKey: KWCVJAURCBEMIX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity in human bradykinin B1 receptor by FLIPR method
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 484.44, ALogP 6.05, HBA 4, HBD 2, PSA 77.81, QED 0.49
Compound (SMILES): N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2ncccc2NC(=O)c2ccno2)CC1
InChIKey: GNNDELPJNRLQIM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity in human bradykinin B1 receptor by FLIPR method
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 469.47, ALogP 5.4, HBA 6, HBD 2, PSA 103.84, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 >= 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: OWMGOMSSWLIZMB-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 500.96, ALogP 2.97, HBA 7, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CNc1c(Nc2cc(Br)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: NOFUPGBMLMZXFI-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 545.41, ALogP 3.08, HBA 7, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(N)c(=O)c1=O
InChIKey: SVZACGGDLRYGPX-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.93, ALogP 2.51, HBA 7, HBD 2, PSA 104.97, QED 0.49
Compound (SMILES): COCCNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: PKBHNAIWHJDFAJ-QGZVFWFLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 545.01, ALogP 2.99, HBA 8, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCO)c(=O)c1=O
InChIKey: QFUOOSDIBULPDT-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.98, ALogP 2.33, HBA 8, HBD 3, PSA 111.21, QED 0.34
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN)c(=O)c1=O
InChIKey: UJKOQKDKEVRFHE-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530, ALogP 2.3, HBA 8, HBD 3, PSA 117, QED 0.34
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCOCC2)c(=O)c1=O
InChIKey: PDPPVAWOMSYKMX-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 600.09, ALogP 2.67, HBA 9, HBD 2, PSA 103.45, QED 0.32
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCNCC2)c(=O)c1=O
InChIKey: NJIUIOIOXNZKIA-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 599.11, ALogP 2.25, HBA 9, HBD 3, PSA 106.25, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2cccnc2)c(=O)c1=O
InChIKey: CYGAJNKOYQUXNL-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.04, ALogP 3.94, HBA 8, HBD 2, PSA 103.87, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1Nc1c(N)c(=O)c1=O
InChIKey: CDFCCOBGVDQLRB-FUVBFXSKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.94, ALogP 3.15, HBA 6, HBD 2, PSA 95.74, QED 0.41
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1 by radioligand binding assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XALJTPOAALNLJP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 547.61, ALogP 1.56, HBA 7, HBD 3, PSA 173.17, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YTJNSUHDNZWJPI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 531.61, ALogP 1.44, HBA 6, HBD 3, PSA 163.94, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nitrobenzylamide as substrate after 15 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNSDZTXHZUYKJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 546.63, ALogP 0.86, HBA 7, HBD 4, PSA 175.97, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: IIOCRGOBAHXAAI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.49, ALogP 0, HBA 6, HBD 4, PSA 141.83, QED 0.31
Compound (SMILES): O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1
InChIKey: NEORUQGSXSELGQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.45, ALogP 6.06, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(F)cc3F)CCC2)c1
InChIKey: IZIBNQBAAHDUEI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.43, ALogP 6.34, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(Cl)c(Cl)c3)CCC2)c1
InChIKey: SNOXKVUZPPGORG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 439.34, ALogP 7.37, HBA 2, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(Cl)cc3F)CCC2)c1
InChIKey: BHDXKCMVCKNNED-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 422.88, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.47