lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.19, ALogP 6.12, HBA 6, HBD 0, PSA 61.68, QED 0.38
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CN1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: VWOBNWMZSJXLKD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2 adrenergic receptor expressed in HEK293T cells after 1 to 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Antagonist activity at human MCHR1 by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 542.11, ALogP 4.33, HBA 7, HBD 0, PSA 70.91, QED 0.49
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-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 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: Inhibitory concentration against human immunodeficiency virus 1 protease in MT-4 cells
Measurement: IC50 = 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: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
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)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@@H]23)O1
InChIKey: FZBBHBCZJLNRCC-CUYVQJCZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 43700 nM (pChEMBL 4.360000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 286.42, ALogP 3.25, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(Cl)c(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: PTDVPXOIEWMMPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B 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(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: NJOXEHZFYGYQTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B 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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B 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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 630.96 nM (pChEMBL 6.199999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in KBV1 cells overexpressing Pgp
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in KB31 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 = 13 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human recombinant delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human recombinant delta opioid receptor expressed in in CHO cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
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 NOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1809.07
Compound (SMILES): N=C(Nc1ccc2sc(N)nc2c1)c1cccs1
InChIKey: PMJLXZQZFUUSKS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 252.37, ALogP 2.98, HBA 5, HBD 3, PSA 74.79, QED 0.57
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: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible NOS activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 expressed in COS7 cells by CO2 hydration reaction
Measurement: Ki = 98600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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)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 CCR1
Measurement: Ki = 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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
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(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: PFODPHDNBFSMOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.86, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccc(Cl)c2)C[C@@H]1CN.Cl
InChIKey: CEIFRCHESJYGAV-YLCXCWDSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN.Cl
InChIKey: BQVGMMZEMYVSEG-YLCXCWDSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(Cl)c(Cl)c2)C[C@@H]1CN.Cl
InChIKey: RNCIACMEJHVHTB-BTAXJDQBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 315.24, ALogP 3.08, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(F)cc2)C[C@@H]1CN.Cl
InChIKey: LNJPACRITRAPDO-YLCXCWDSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(OC)cc2)C[C@@H]1CN.Cl
InChIKey: QYRCGGFQBGDCLK-CACIRBSMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 1.78, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccc3ccccc23)C[C@@H]1CN.Cl
InChIKey: MRKKJHMQCSAOGH-AEFICSSHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc3ccccc3c2)C[C@@H]1CN.Cl
InChIKey: GZGKZFGZACMZQZ-ZFNKBKEPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccs2)C[C@@H]1CN.Cl
InChIKey: FLLURJXYRWMZSP-HTMVYDOJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccsc2)C[C@@H]1CN.Cl
InChIKey: WUHUCBOHCBBBNJ-YLAFAASESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc(Cl)c2)C[C@H]1CN.Cl
InChIKey: CEIFRCHESJYGAV-SBKWZQTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Cl)cc2)C[C@H]1CN.Cl
InChIKey: BQVGMMZEMYVSEG-SBKWZQTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN.Cl
InChIKey: RNCIACMEJHVHTB-OTKFKWBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 315.24, ALogP 3.08, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(F)cc2)C[C@H]1CN.Cl
InChIKey: LNJPACRITRAPDO-SBKWZQTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(OC)cc2)C[C@H]1CN.Cl
InChIKey: QYRCGGFQBGDCLK-MELYUZJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 1.78, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc3ccccc23)C[C@H]1CN.Cl
InChIKey: MRKKJHMQCSAOGH-GIDGLZBFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3ccccc3c2)C[C@H]1CN.Cl
InChIKey: GZGKZFGZACMZQZ-JUOYHRLASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN.Cl
InChIKey: WUHUCBOHCBBBNJ-STEACBGWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)[C@@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-CQSZACIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)[C@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2=O)cc1OCCN1CCCCC1
InChIKey: ZLODSUVSAVWGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.46, ALogP 3.72, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1OCCN1CCCCC1
InChIKey: YYVDDAVCQPNANZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCCCC1
InChIKey: WYNAMUYUMAUFBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCCCC1
InChIKey: RPMSSCHTMOHRNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCCCC1
InChIKey: PJXFMOJRGXCYJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: SFCUBPJDBVYXNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: LLWKDZOJBDXOOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: BHWFOLYNSFBBTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: NNOWVTHMEZYXKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.93, ALogP 4.62, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cccc(F)c3C2=O)cc1OCCN1CCCCC1
InChIKey: HAYDFHFRRCRHBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 384.45, ALogP 3.86, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): COc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: FYGCHEKVHUZRBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.38, ALogP 4.73, HBA 4, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: APEDIPJHWNTQGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.49, ALogP 4.99, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1ccc(N2Cc3cccc(C#N)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: QOLIQXGECDTQSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.5, ALogP 3.84, HBA 5, HBD 0, PSA 65.8, QED 0.73
Compound (SMILES): COc1ccc(N2Cc3cccc(OC)c3C2=O)cc1OCCN1CCCCC1
InChIKey: JTRMSTRJUZTMKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.49, ALogP 3.73, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)c3c(Cl)cccc3C2C)cc1OCCN1CCC(C)CC1
InChIKey: MPRNTKMGUHUBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.96, ALogP 5.18, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): COc1ccc(N2Cc3c(F)ccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: XRQFPQYRQPBQCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 466.48, ALogP 5.12, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3c(F)c(F)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: MNDDCKGNBGTVKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.91, ALogP 4.9, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: DOLGNZVJVHFJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: AJQRQOPZYZMBLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3ccc(Cl)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: KNLMOIKUSVDDQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(Cl)c(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: OETPBSVGYRUJIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 463.41, ALogP 5.58, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)c(C)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: VBUNLDDXAPTFKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.41, ALogP 5.58, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3cc(F)cc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: WGFMMFHWGQNJEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.48, ALogP 5.12, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3cc(C)cc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: CWYLHTHVLKCZIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 408.54, ALogP 4.58, HBA 4, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): COc1ccc(N2Cc3cc(C)cc(C)c3C2=N)cc1OCCN1CCC(C)CC1
InChIKey: YVRFLLKKXUHMAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 407.56, ALogP 4.77, HBA 4, HBD 1, PSA 48.79, QED 0.75
Compound (SMILES): COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCC(C)C1
InChIKey: PDPHGOYIBMEXMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.38, ALogP 5.27, HBA 4, HBD 0, PSA 42.01, QED 0.6