lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against A1 adenosine receptor
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCONC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: WGEZURZHFRGUCB-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.47, ALogP 3.17, HBA 5, HBD 4, PSA 131.11, QED 0.16
Compound (SMILES): Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: KTQASNDGWLUTPN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O
InChIKey: VPZVRDLFBIYDOY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 413.86, ALogP 2.91, HBA 6, HBD 1, PSA 76.56, QED 0.67
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1
InChIKey: AAEVPRISMKXZKU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 4.42, HBA 2, HBD 3, PSA 83.55, QED 0.36
Compound (SMILES): CCCCOc1ccc(-n2ccnc2)cc1
InChIKey: QJWFZZZHWWOBNM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 216.28, ALogP 3.05, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1ccc(COc2ccc(-n3ccnc3)cc2)nc1
InChIKey: IMJROXJEYNKELD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.29, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCCCOc1ccc(-n2ccnc2)cn1
InChIKey: DCDHWTNKKCKJLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 245.33, ALogP 3.23, HBA 4, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CCP(=O)(O)O)cc1
InChIKey: XDSPSYJWGHPIAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from S1P1 receptor (unknown origin) expressed in CHO cell membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.49, ALogP 3.78, HBA 3, HBD 4, PSA 103.78, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(CCOc2ccc(-n3ccnc3)cc2)CC1
InChIKey: GGPFRXPJXXCZQB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 2.03, HBA 6, HBD 0, PSA 59.83, QED 0.8
Compound (SMILES): CN(C)CCCOc1ccc(-n2ccnc2)cc1
InChIKey: QEYKJWXDJGDHTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 245.33, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): CN(C)CCCCCCOc1ccc(-n2ccnc2)cc1
InChIKey: FIFQJYUSSPRJIZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against kappa opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 6 nM nor-BNI
Measurement: Kd = 3722 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: The compound was tested for binding affinity against human Dopamine receptor D3
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Clc1cccc(N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: LJDXYTBGUJEQSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1Br)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ONKQNWHNBOMBCR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 777.68, ALogP 6.62, HBA 6, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
InChIKey: WDZSPNFWRVITEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter expressed in LCK PK1 cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 399.3, ALogP 4, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Clc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NAFPAUNPTMADIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 2647 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1ccccc1SCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OFYWYKMCRWMPPQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 3.99, HBA 6, HBD 2, PSA 109.58, QED 0.45
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2
InChIKey: OCIKRCLBDNYUFW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity against human opioid Delta receptor transfected into Chinese hamster ovary (CHO) cells using [3H]Cl-DPDPE as radioligand
Measurement: EC50 = 95.92 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.41, ALogP 1.41, HBA 6, HBD 2, PSA 78.71, QED 0.75
Compound (SMILES): CCCCC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KJSHBZLXBZYVMR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.92, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CVYMNORESIPOLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine receptor M3
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 621.92, ALogP 6.19, HBA 7, HBD 3, PSA 106.83, QED 0.12
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(O)ncc2CC3(O)C1C5
InChIKey: LCNCABZWEXDLGV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity against human opioid Delta receptor transfected into Chinese hamster ovary (CHO) cells using [3H]Cl-DPDPE as radioligand
Measurement: EC50 = 61.49 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.38, ALogP 0.81, HBA 7, HBD 3, PSA 98.94, QED 0.64
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5
InChIKey: XUUWKSLSKQMXRE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity against human opioid Delta receptor transfected into Chinese hamster ovary (CHO) cells using [3H]Cl-DPDPE as radioligand
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.48, ALogP 2.77, HBA 6, HBD 2, PSA 78.71, QED 0.64
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: QBIRETGBCIAZCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]NMS
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1
InChIKey: ZNXOKLWCOWOECF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which express endothelin B receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.55, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(F)cc1-3
InChIKey: UAXYYPCBGHLJKQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 309.38, ALogP 5.55, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity constant measured against M3 muscarinic receptor in rat submaxillary gland
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1124.4
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: XCYAYLWZCRGKDS-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIKey: WNLPVNSWPNRWQU-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]QNB from HM1 receptor binding to acetylcholine was evaluated by ligand inhibition assay
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 462.63, ALogP 4.02, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
InChIKey: LACTUOLELFMBLS-LHEWISCISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Ability to displace [3H]QNB from HM2 receptor binding to acetylcholine was evaluated by ligand inhibition assay
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 701.05, ALogP 10.06, HBA 6, HBD 2, PSA 110.8, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit using Ac-nLPnLD-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.25
Compound (SMILES): CCCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NBYXOMZEWLMKJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ACXANRVNFDEJLV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 333.48, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3
InChIKey: NVTFLQJKFXTAOZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.5, ALogP 6.83, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CCCCC1Oc2ccc(C)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: YKQNBGVCIMLMLA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 347.5, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CCCCC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HKKAPCOJXICOAX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.47, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): OCCOCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: SPARNWYFZQKTHR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 417.5, ALogP 4.08, HBA 4, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(N)ncc2CC3(O)C1C5
InChIKey: KTEOARIYVZXCNX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity against human opioid Delta receptor transfected into Chinese hamster ovary (CHO) cells using [3H]Cl-DPDPE as radioligand
Measurement: EC50 = 66.09 nM (pChEMBL 7.179999828338623)
Descriptors: MW 352.39, ALogP 0.68, HBA 7, HBD 3, PSA 104.73, QED 0.64
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1
InChIKey: AHIVDMYTJFPCST-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.56, ALogP 4.89, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2n[nH]cc2CC3(O)C1C5
InChIKey: VGCJASRZUDMBDW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity against human opioid Delta receptor transfected into Chinese hamster ovary (CHO) cells using [3H]Cl-DPDPE as radioligand
Measurement: EC50 = 25.02 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.37, ALogP 1.03, HBA 5, HBD 3, PSA 81.61, QED 0.67
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
InChIKey: ZBRHTUMWSDPCMI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): c1ccc2sc(-c3ccncc3)nc2c1
InChIKey: PDSIQRUYAXGTJG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCNCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AKCFGSWTIGIRNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 462.58, ALogP 5.86, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: PVLOMLBAVRLZPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 463.57, ALogP 6.28, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity against beta-1 adrenergic receptor
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3nsnc3c1)CC2
InChIKey: QHTFQZNDPJWDIE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.49, ALogP 2.62, HBA 6, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIKey: HWOUIMXZGKRMNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine receptor D2
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 365.43, ALogP 2.34, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): O=C(OC1CCc2ccccc21)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: SCVQVEVLACTYJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 391.47, ALogP 3.24, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GXLMYIVPJMIMFS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.53, ALogP 4.54, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: YNPHJHPQIGUKLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine receptor D2
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 470.96, ALogP 2.46, HBA 6, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O
InChIKey: HSXNVULMYZGNGF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using L-arginine-7-amino-4-Methylcoumarine as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccc2nc(O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIKey: PAJSQNJPMJTKTN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against M1 muscarinic receptor
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 399.88, ALogP 4.27, HBA 6, HBD 1, PSA 59.75, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: NEXSUYYCMZKEBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]NMS
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 742.07, ALogP 8.03, HBA 8, HBD 3, PSA 102.07, QED 0.06
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2cccs2)c2ccc(F)cc2)cc1
InChIKey: FUXJAOQVDVQZMM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 469.6, ALogP 6.34, HBA 4, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCOc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: QMNLHOYOYRYELH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.57, ALogP 6.54, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B (Akt-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCOC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UDYVQHLPMVKSOP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.89, ALogP 6.43, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIKey: QTZKOUSSPHZWGR-NTCAYCPXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for its inhibitory activity against Thromboxane A2 synthase obtained from bovine platelet microsomes
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.6, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-GSDHBNRESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate production in Cos-7 cells expressing human CCK1R
Measurement: IC50 = 20860 nM (pChEMBL 4.679999828338623)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZPHNPDOWNMOBPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 443.89, ALogP 3.13, HBA 6, HBD 1, PSA 80.34, QED 0.78
Compound (SMILES): CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)c(O)c2)c(O)cc1O
InChIKey: FEALTYYKRMRXTG-QPJJXVBHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Non-competitive inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D glucopyranoside as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.38, ALogP 3.91, HBA 5, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): Oc1nc2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2
InChIKey: PXWAOPCHLIOXQZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine receptor D4.4
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 359.81, ALogP 3.3, HBA 6, HBD 2, PSA 68.54, QED 0.66
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for human immunodeficiency virus type 1 protease
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(c1c(O)nc2cc(Cl)ccc2c1O)C1CC1
InChIKey: MXEFWCFPCLDOOG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 263.68, ALogP 2.89, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: QETCNYZNLBVXLI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 1, PSA 59.75, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-LLVKDONJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(NCCCn1c(O)nc2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIKey: JJXREGYWYMPRSA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.82, ALogP 3.44, HBA 7, HBD 2, PSA 94.84, QED 0.61
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: CZMZTJBQMHRZQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 476.57, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCCN2CCOCC2)c2ccc(F)cc2)cc1
InChIKey: ABQQJUQDHRDZGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability of compound to inhibit dopamine uptake of receptor was determined
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 486.6, ALogP 4.42, HBA 5, HBD 0, PSA 34.17, QED 0.46
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: KTQASNDGWLUTPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against M1 muscarinic receptor
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 355.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O
InChIKey: VPZVRDLFBIYDOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine receptor D4.4
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.86, ALogP 2.91, HBA 6, HBD 1, PSA 76.56, QED 0.67
Compound (SMILES): CCCCOc1ccc(-n2ccnc2)cc1
InChIKey: QJWFZZZHWWOBNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 216.28, ALogP 3.05, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CCP(=O)(O)O)cc1
InChIKey: XDSPSYJWGHPIAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]-S1P from S1P3 receptor (unknown origin) expressed in CHO cell membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.49, ALogP 3.78, HBA 3, HBD 4, PSA 103.78, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 6000 nM CTAP
Measurement: Kd = 4667 nM (pChEMBL 5.329999923706055)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: The compound was tested for binding affinity against Dopamine receptor D4
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Clc1cccc(N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: LJDXYTBGUJEQSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1Br)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ONKQNWHNBOMBCR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 777.68, ALogP 6.62, HBA 6, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
InChIKey: WDZSPNFWRVITEJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity for dopamine transporter expressed in LCK PK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.3, ALogP 4, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Clc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NAFPAUNPTMADIM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2
InChIKey: OCIKRCLBDNYUFW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand
Measurement: EC50 = 2729.5 nM (pChEMBL 5.559999942779541)
Descriptors: MW 351.41, ALogP 1.41, HBA 6, HBD 2, PSA 78.71, QED 0.75
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CVYMNORESIPOLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 621.92, ALogP 6.19, HBA 7, HBD 3, PSA 106.83, QED 0.12
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(O)ncc2CC3(O)C1C5
InChIKey: LCNCABZWEXDLGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand
Measurement: EC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 353.38, ALogP 0.81, HBA 7, HBD 3, PSA 98.94, QED 0.64
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5
InChIKey: XUUWKSLSKQMXRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand
Measurement: EC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.48, ALogP 2.77, HBA 6, HBD 2, PSA 78.71, QED 0.64
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Affinity constant measured against M4 muscarinic receptor rat NG108-15 cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1124.4
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIKey: WNLPVNSWPNRWQU-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Ability to displace [3H]QNB from HM2 receptor binding to acetylcholine was evaluated by ligand inhibition assay
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 462.63, ALogP 4.02, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
InChIKey: LACTUOLELFMBLS-LHEWISCISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]QNB from HM1 receptor binding to acetylcholine was evaluated by ligand inhibition assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 701.05, ALogP 10.06, HBA 6, HBD 2, PSA 110.8, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-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 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7
Measurement: Ki = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(N)ncc2CC3(O)C1C5
InChIKey: KTEOARIYVZXCNX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand
Measurement: EC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 352.39, ALogP 0.68, HBA 7, HBD 3, PSA 104.73, QED 0.64