lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: XLOJERAZKPXCAW-AUTNGVDOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 707.82, ALogP 8.54, HBA 8, HBD 3, PSA 144.64, QED 0.06
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LKVFZCXXFXGYDC-DJNXLDHESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity of compound against recombinant human Calpain 1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.5, ALogP 1.93, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): Cc1cccc(Oc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: LCHHVOWFKUIKMX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.79, ALogP 3.72, HBA 5, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(F)cc2)C(C)C)CC1
InChIKey: UNUWGGCGYVIFOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.59, ALogP 4.94, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)c1ccccc1
InChIKey: ZXXLWKKFCLKYQY-WJPVBLRZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 593.58, ALogP 4.04, HBA 6, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): NCCNC(=O)CCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)S[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: JIWAAWYXMISOFH-YIXXDRMTSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.52, ALogP 4.26, HBA 5, HBD 3, PSA 104.53, QED 0.34
Compound (SMILES): CCCCC1=NC2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QQXUWSWJFJDVQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro inhibition of specific binding of [125I]AII to Angiotensin II receptor, type 1 from rat liver membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.57, ALogP 5.17, HBA 5, HBD 1, PSA 87.13, QED 0.55
Compound (SMILES): Oc1nc2cc(F)c(Cl)c(F)c2nc1O
InChIKey: CSKHLMXZMHQWGD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 232.57, ALogP 1.97, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)c(Cl)c2nc1O
InChIKey: MVCXAPXDPCEJBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.48, ALogP 3, HBA 4, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(F)c(F)c2)C(C)C)CC1
InChIKey: HTUPLSKAYCKZRG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.58, ALogP 5.08, HBA 3, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: QVHOLGDTQLACOM-QUAHOIDUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 573.61, ALogP 5.17, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: QJTIBSMGWLVSTE-VIJSPRBVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 559.58, ALogP 4.78, HBA 4, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4nc(C)cnc34)c2Cl)cc1
InChIKey: VSQGHQJEJGIEDQ-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4cnc(C)nc34)c2Cl)cc1
InChIKey: FRQLTBAERTVIAL-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CC1CCCN(C2(c3ccccc3)CCCCC2)C1
InChIKey: IEOJHRAIYGJUBG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity against phencyclidine receptor was determined by the displacement of [3H]TCP of whole rat brain minus cerebellum.
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@@H]1CCC[C@@](c2ccccc2)(N2CCCCC2)C1
InChIKey: VSKMDQWCLVIXCA-SJLPKXTDSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity against phencyclidine receptor was determined by the displacement of [3H]TCP of whole rat brain minus cerebellum.
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C(F)(F)F)CC2)c2ccc(C)cc2)cc1
InChIKey: ORUJCINTLKUHJM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 533.64, ALogP 6.52, HBA 3, HBD 1, PSA 56.13, QED 0.34
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIKey: DPSADWBPDLMTOY-BCDMVZSVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.61, ALogP 2.45, HBA 9, HBD 3, PSA 161.63, QED 0.21
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)N2CCC(N3CCCCC3)CC2)C1=O)NCc1cccc2ccccc12
InChIKey: VRYSVJFDHQPREE-KAODMTDESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 653.68, ALogP 6.27, HBA 5, HBD 1, PSA 72.96, QED 0.31
Compound (SMILES): CCCCC1=NCC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CRBWYWQPJSJHQB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro inhibition of specific binding of [125I]AII to Angiotensin II receptor, type 1 from rat liver membrane
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 418.54, ALogP 5.54, HBA 3, HBD 1, PSA 69.97, QED 0.64
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)c(C)cn2Nc1ccncc1F
InChIKey: GUHMRCCRDRBMHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.084-0.19
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.32, ALogP 3.08, HBA 5, HBD 2, PSA 68.18, QED 0.78
Compound (SMILES): CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NCc3ccccc3)ccc21
InChIKey: NSXZYACTNFGWSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.014-0.14
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.5, ALogP 5.45, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OCC(=O)OC
InChIKey: DVEJCFWCNRPSKE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.6, ALogP 5.75, HBA 6, HBD 1, PSA 83.09, QED 0.25
Compound (SMILES): OC(CN(Cc1cccc(-c2ccccn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: FHKWSMWOPWMKAH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.49, ALogP 6.47, HBA 4, HBD 1, PSA 45.59, QED 0.32
Compound (SMILES): OC(CN(Cc1ccc(F)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: MXKLZWSZBAYRSH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 471.45, ALogP 6.81, HBA 4, HBD 1, PSA 45.84, QED 0.29
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2cccc(F)c2)C(C)C)CC1
InChIKey: IDZICZAULARHJJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.59, ALogP 4.94, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: In vitro vitamin D receptor-mediated antiproliferative activity in rat osteosarcoma ROS 17/2.8 cells
Measurement: ED50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: PEDXQUUSXXYPJU-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 524.59, ALogP 4.39, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): O=C(C[C@H]1S[C@H](c2cccs2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: UTGOKZZHASSFQF-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 566.75, ALogP 3.39, HBA 7, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CCCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1
InChIKey: VZDSICGZEIITJX-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 334.46, ALogP 2.87, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: PFQNKAXKKHNHGE-CYTLCNBWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 655.65, ALogP 5.15, HBA 6, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(c3ccccn3)CC2)c2ccc(C)cc2)cc1
InChIKey: DQQUWTIATKHALF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 441.62, ALogP 5.22, HBA 3, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1ccc(C)cc1C
InChIKey: FHDVYEOUEPVNBG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.54, ALogP 6.8, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OCCCCCCC
InChIKey: OGUOHBRTTDWYKQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.73, ALogP 8.55, HBA 4, HBD 1, PSA 56.79, QED 0.19
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OCC(=O)O
InChIKey: ATUIJHVFDULDBI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.58, ALogP 5.66, HBA 5, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1ccco1
InChIKey: JQIPRTCIAOGEKB-PXDATVDWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 569.51, ALogP 3.07, HBA 7, HBD 2, PSA 104.12, QED 0.4
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: DLMPCEBSXNLTAT-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.59, ALogP 4.58, HBA 4, HBD 1, PSA 76.44, QED 0.54
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccsc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: ZGUXWMDBJAQSQS-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 566.75, ALogP 3.39, HBA 7, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CC(C)C(C(=O)NCCCN1CCC(C#N)(c2ccccc2)CC1)c1ccccc1
InChIKey: XAMUVRYPQULOBI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 403.57, ALogP 4.49, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc(-c2ccccc2)c1
InChIKey: DAJVHWOALRPGOB-CYTLCNBWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 655.65, ALogP 5.15, HBA 6, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1ccccc1-c1ccccc1
InChIKey: BERFBIKLVBZVIF-CYTLCNBWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 655.65, ALogP 5.15, HBA 6, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCCc1ccc(Cl)c(Cl)c1
InChIKey: MZACKEZKMUBHOC-UFHPHHKVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 662.47, ALogP 4.83, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): Cc1c(COc2cccc(Cl)c2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IPCICTNTEIMIRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.97, ALogP 6.23, HBA 4, HBD 0, PSA 48.3, QED 0.34
Compound (SMILES): O=C(C[C@H]1S[C@H](c2cccc(C(F)(F)F)c2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: QNWFYMQOTXQSBJ-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 628.72, ALogP 4.35, HBA 6, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: QVHOLGDTQLACOM-GKQHHHCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 573.61, ALogP 5.17, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1
InChIKey: RXGPCIHYSMKIRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.51, ALogP 6.21, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)ccc1CCc1cccnc1
InChIKey: LPBURWUFWTVSCH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme from human microsomal platelet preparation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.99, ALogP 4.06, HBA 4, HBD 2, PSA 96.36, QED 0.44
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2OCCOc2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: AZDWXPDAJCKMPK-OLQAHIRJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 707.82, ALogP 8.54, HBA 8, HBD 3, PSA 144.64, QED 0.06
Compound (SMILES): CN1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIKey: JRFXDRYERZNJFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 290.41, ALogP 4.64, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(O)c(O)nc2c1
InChIKey: NLXZQFMPNGKKQX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 190.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): Cn1cccc1-c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: QPJIMIBFHORPSY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.5, ALogP 6.41, HBA 4, HBD 1, PSA 37.63, QED 0.33
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccco2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: ORUPLLPDCNGBRS-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 550.68, ALogP 2.92, HBA 7, HBD 2, PSA 104.12, QED 0.35
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: HCDYSWMAMRPMST-QINSGFPZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.42, ALogP 2.92, HBA 6, HBD 1, PSA 71.53, QED 0.8
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)c(Cl)c2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: SBVFPNSIVWSVQR-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 629.61, ALogP 4.63, HBA 6, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): O=C(O)CCCCCCc1cnccc1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: QKGJCNVQDUZNHR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.95, ALogP 3.83, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): O=C(O)CCCCCc1cnccc1CNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CYCSGKXUCZQZOB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.9, ALogP 3.4, HBA 4, HBD 2, PSA 96.36, QED 0.6
Compound (SMILES): Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
InChIKey: IDEQIHVMYCERBI-QNSPMPMTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 14)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 625.63, ALogP 2.98, HBA 9, HBD 3, PSA 161.63, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIKey: DMEUCWDOSVXQPQ-VVVXHSQNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.6, ALogP 2.59, HBA 9, HBD 3, PSA 161.63, QED 0.21
Compound (SMILES): Cc1c(COc2ccc(Cl)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: CMIBLDCMENOSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.97, ALogP 6.23, HBA 4, HBD 0, PSA 48.3, QED 0.34
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PHYBBVYOJUKUNL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.54, ALogP 3.24, HBA 6, HBD 1, PSA 101.78, QED 0.26
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3Cl)CC2)c2ccc(C)cc2)cc1
InChIKey: CXSHNGLATCDICJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 500.09, ALogP 6.15, HBA 3, HBD 1, PSA 56.13, QED 0.38
Compound (SMILES): O=C(O)CCCCCc1cnccc1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DEBSSBFIPXAASA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.92, ALogP 3.44, HBA 4, HBD 2, PSA 96.36, QED 0.55
Compound (SMILES): CC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: YUCVUYSGTNTGJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 371.43, ALogP 4.2, HBA 4, HBD 0, PSA 56.14, QED 0.65
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: CVMHORUIZZDBSL-GKQHHHCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.58, ALogP 6.02, HBA 6, HBD 0, PSA 59.08, QED 0.26
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: SEKGPRMGBHNTFK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 465.64, ALogP 5.5, HBA 3, HBD 1, PSA 56.13, QED 0.45
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cncc(/C(=C/CCCCC(=O)O)c3ccccc3)c2)O[C@@H]1c1ccccc1O
InChIKey: YGRDJJXLCYCRKJ-DNGKOWHVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.67, ALogP 7.08, HBA 6, HBD 3, PSA 126.18, QED 0.14
Compound (SMILES): OC(CN(Cc1cccc(-c2ncccc2C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: PBVAWTKZBPADBB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 532.48, ALogP 7.49, HBA 4, HBD 1, PSA 45.59, QED 0.24
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RVRYIJWDYWFVKA-YIXXDRMTSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 681.99, ALogP 5.15, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)C[C@H]2S[C@H](c3ccc(Cl)cc3Cl)N(CC(=O)NCCCN3CCOCC3)C2=O)c(OC)c1
InChIKey: QLNJZYWQXFBKMG-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 639.6, ALogP 3.5, HBA 8, HBD 2, PSA 109.44, QED 0.32
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](CCCCCCCCCCOc2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: CEVWNLWLYUABAR-VHMVITGOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 727.94, ALogP 10.3, HBA 7, HBD 3, PSA 135.41, QED 0.06
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](CCCCCOc2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: PWTMNISPNXXBQR-NFFBXMDYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 657.8, ALogP 8.34, HBA 7, HBD 3, PSA 135.41, QED 0.08
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: AADBHVDMLFAXQC-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.58, ALogP 4.71, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIKey: PFTLOBQREFSYPO-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.62, ALogP 5.26, HBA 5, HBD 1, PSA 63.69, QED 0.36
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: LGOIHIKKLMYNBC-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.6, ALogP 4.44, HBA 4, HBD 1, PSA 76.44, QED 0.56
Compound (SMILES): c1ccc(CCCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: YFYZEFKGAQBXJD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: DUZDBSMMXWAKOU-CYTLCNBWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 657.66, ALogP 5.41, HBA 6, HBD 2, PSA 90.98, QED 0.24
Compound (SMILES): COc1ccc([C@H]2S[C@H](CC(=O)NCc3cccc4ccccc34)C(=O)N2CC(=O)NCCCN2CCOCC2)c(OC)c1
InChIKey: NXYDWRFPIMXDEA-CYTLCNBWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 620.77, ALogP 3.34, HBA 8, HBD 2, PSA 109.44, QED 0.28
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: QUEBXCYEKJNKLS-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 492.57, ALogP 4.1, HBA 4, HBD 2, PSA 85.23, QED 0.57
Compound (SMILES): Oc1ccc(CCCNCCCCc2ccccc2)cc1
InChIKey: NXJFACHOHAZIMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): NC(=O)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: UVIJBMMICWJDAD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 238.63, ALogP 1.62, HBA 2, HBD 3, PSA 96.18, QED 0.74
Compound (SMILES): O=C(OC[C@@H]1c2ccc(Cl)cc2N[C@H]1C(=O)O)c1ccccc1
InChIKey: NRSDKJSXWCVMIC-UKRRQHHQSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.75, ALogP 3.16, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1c2ccc(Cl)cc2N[C@H]1C(=O)O
InChIKey: UNXNFDCCDVPEQO-HTQZYQBOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.65, ALogP 0.79, HBA 3, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIKey: APNNSBJHVTUORL-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 418.28, ALogP 2.52, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(O)[C@@H]1Nc2cc(Cl)ccc2[C@H]1CO
InChIKey: XODRHYQQPZDNKG-VXNVDRBHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.65, ALogP 1.29, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): COc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)CC1
InChIKey: CGCLDRKORPAFBZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 495.67, ALogP 5.51, HBA 4, HBD 1, PSA 65.36, QED 0.4
Compound (SMILES): O=C(O)CCCCCc1cnccc1CCCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BDLXKRKZQQAXDM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.95, ALogP 3.83, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): O=C(O)CCCCCCc1cnccc1CCCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: UHRUKVZHDOYFTJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.98, ALogP 4.22, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): COc1ccc(Oc2cccc(C(CC(=O)NO)S(=O)(=O)c3ccc(OC)c(OC4CCCC4)c3)c2)cc1
InChIKey: OHZWWRAGTGIQOP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.62, ALogP 5.23, HBA 8, HBD 2, PSA 120.39, QED 0.25
Compound (SMILES): CC(C)(C)CCNC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O
InChIKey: FFQVZCLQZUZIOY-PXDATVDWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 573.59, ALogP 3.72, HBA 6, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): COc1ccc(N)cc1
InChIKey: BHAAPTBBJKJZER-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21
InChIKey: JVHQYTUGDFGNES-GOEBONIOSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 339.44, ALogP 3.13, HBA 6, HBD 2, PSA 89.85, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(F)cc2)cc1
InChIKey: YCLOTKFQHKQHJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 3.7, HBA 4, HBD 1, PSA 76.37, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(OCc3ccccc3)c2)cc1OC1CCCC1
InChIKey: UBTDNVISINZMMM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(CP(=O)(O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CCCC1)C(=O)O
InChIKey: GQTNIVGVTLVOSP-JTHBVZDNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.56, ALogP 2.76, HBA 6, HBD 5, PSA 185.12, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)OCc1ccccc1
InChIKey: BCKVBGRPLOTFSR-WUFINQPMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 608.63, ALogP 4.83, HBA 6, HBD 5, PSA 162.26, QED 0.17
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1)OCc1ccccc1
InChIKey: OHVUVBRAXNHMOZ-KYJUHHDHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.67, ALogP 5.61, HBA 5, HBD 5, PSA 157.82, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OCc3ccccc3)cc2)cc1OC1CCCC1
InChIKey: CSLQYGQMUXSECS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIKey: RRRUXBQSQLKHEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 381.26, ALogP 4.97, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCN(C)C(=O)OCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: MMVAAAGUQUNADB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.63, ALogP 3.71, HBA 8, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): NCc1ccc(C(=O)N[C@@H](Cc2ccccc2)P(=O)(O)CC2(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)CCCC2)cc1
InChIKey: DCRZBDFISGBXTF-XZWHSSHBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 630.68, ALogP 4.57, HBA 5, HBD 6, PSA 174.61, QED 0.12
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: UBQFBYMIHFXWBF-AWCRTANDSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 703.8, ALogP 2.84, HBA 7, HBD 7, PSA 220.78, QED 0.08
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: NDJGPSWSERIEPY-KVBYWJEESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 837.93, ALogP 4.81, HBA 8, HBD 7, PSA 233.09, QED 0.04
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: UBQFBYMIHFXWBF-YTCPBCGMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 703.8, ALogP 2.84, HBA 7, HBD 7, PSA 220.78, QED 0.08
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: MEK Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(Oc3ccccc3)cc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: OFWLISQOQVGMBV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.65, ALogP 5.48, HBA 7, HBD 2, PSA 111.16, QED 0.23
Compound (SMILES): COC(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIKey: AUXGYUOGBSTLSL-VBESFQFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against human kidney renin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 861.04, ALogP 6.7, HBA 8, HBD 4, PSA 169, QED 0.05
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: XSXKKZUTUJFKOW-UARYLJJUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 600.67, ALogP 3.51, HBA 8, HBD 3, PSA 144.83, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(Cl)on2)c1=O
InChIKey: ZYFWIVUJZBWREH-VPBAUWQKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 570, ALogP 2.4, HBA 9, HBD 3, PSA 175.62, QED 0.21
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIKey: HKJMCGWFMMWZMS-YIGWSHRMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 549.58, ALogP 2.05, HBA 9, HBD 3, PSA 175.62, QED 0.21
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2ncc(-c3ccccc3)n2)cccc1N(C)C
InChIKey: IJCSMICAOAEMOB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.59, ALogP 4.79, HBA 6, HBD 2, PSA 84.31, QED 0.39
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-WDEREUQCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against adenosine deaminase in calf intestinal mucosa.
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(OCc3ccccc3)cc2)CC(=O)NO)cc1OC
InChIKey: DFMJZEAMRUGHGU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 3.95, HBA 7, HBD 2, PSA 111.16, QED 0.29
Compound (SMILES): Cc1c(C(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: DITSXUUEJDNZAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.4, ALogP 4.74, HBA 4, HBD 0, PSA 56.14, QED 0.45