lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(=O)O)cc3Cl)CC2)ncc1Br
InChIKey: ACDHMYCDBLZDSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 570.88, ALogP 5.95, HBA 7, HBD 2, PSA 111.37, QED 0.36
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4ccc(F)cc4n2)CC3)c1
InChIKey: NWJKCXUCJNGHMP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CCC(C2)N3c2ncc3ccc(F)cc3n2)c1
InChIKey: LYSXRGSKWCNKHT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: SXVKIMCWFQAXPM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.25, ALogP 2.3, HBA 5, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: SGRNBEGQBHHKMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 500.4
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
InChIKey: HOYBQVJXWRSLLT-FXAWDEMLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 457.51, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
InChIKey: HOYBQVJXWRSLLT-XLIONFOSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.51, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CC[C@H]2CN3c2ncc3ccc(F)cc3n2)c1
InChIKey: VLRGMTITSWMHEW-PMACEKPBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CC[C@@H]2CN3c2ncc3ccc(F)cc3n2)c1
InChIKey: VLRGMTITSWMHEW-WOJBJXKFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CCN3c2ncc3ccc(F)cc3n2)c1
InChIKey: DVESWXHEJYNRLH-WOJBJXKFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CCN3c2ncc3ccc(F)cc3n2)c1
InChIKey: DVESWXHEJYNRLH-PMACEKPBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C(c1cc(Cl)ccc1-n1nccn1)N1C[C@@H]2C[C@H](C1)N(c1ncc3cc(F)ccc3n1)C2
InChIKey: HVXSUZLOKRFHBC-KBXCAEBGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.9, ALogP 3.35, HBA 7, HBD 0, PSA 80.04, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccccc2O)Oc2cc(O)ccc21
InChIKey: WEEYRFRNWMFAKW-AUWJEWJLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CC2)CC1
InChIKey: ZAQDFHIRFSOUNU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(c1ccc(Oc2cccc(F)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: TYYPWLNLMMRCKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCCC1(N)C2CC3CC(C2)CC1C3
InChIKey: AXUITRIGTVUAOK-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to synthetic Influenza A virus (A/Udorn/307/72) M2 transmembrane domain S31N mutant (22 to 46 residues) in DPC micelles measured at pH 8 by ITC method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 193.33, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): NC(=O)Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: ONAKMDBQGGEZMO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 363.38, ALogP 0.77, HBA 7, HBD 3, PSA 141.81, QED 0.61
Compound (SMILES): NC(=O)c1nn(CC2CCNCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOSAIBFGDGMQLI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.49, ALogP 2.28, HBA 7, HBD 3, PSA 110.75, QED 0.6
Compound (SMILES): NCCCn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: OXICUMLYVMEXBW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 363.43, ALogP 1.63, HBA 7, HBD 3, PSA 124.74, QED 0.61
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: JNSKQYZFEVKYDB-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced calcium elevation
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 590.72, ALogP 4.72, HBA 7, HBD 1, PSA 116.46, QED 0.24
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: IQOWHZHNGJXGHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CC4)CC3)cn2)c1
InChIKey: IZZYEWRCWWNUKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.43, ALogP 3.06, HBA 5, HBD 0, PSA 69.46, QED 0.84
Compound (SMILES): N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CCC4)CC3)cn2)c1
InChIKey: WWZNPNMHGHEVNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.46, ALogP 3.45, HBA 5, HBD 0, PSA 69.46, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: RJCAOGYBDXETJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
InChIKey: CPBGMRFHFZVCLS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)c2nn(CCCN)c3c2CCc2cnc(Nc4cccc(CC(=O)N(C)C)c4)nc2-3)ccn1
InChIKey: VVKMHTWFAUCCOD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 553.67, ALogP 2.8, HBA 9, HBD 3, PSA 143.95, QED 0.27
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc2cc(-c3ccccc3C(F)(F)F)oc12
InChIKey: PAUCPJHDYWRVOI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.36, ALogP 7.66, HBA 3, HBD 2, PSA 63.5, QED 0.29
Compound (SMILES): CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
InChIKey: FBSXFOAICNTURH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.45, ALogP 7.77, HBA 3, HBD 2, PSA 63.5, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVNNVFIQARDNCG-SXACLTSNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1381.65
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VEMKPSHWNYIGPG-OHNIKRKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1507.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: YCEIOOXEUSAMIZ-RUJSPISNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 1385.94
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: OYHTUAKSBPLZSH-LTIDWATBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1358.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: YDLLMSIGAKQIBS-KENXXWGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1408.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1450.67
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIKey: RJEUVUWMGWNOOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells after 30 mins
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.44, ALogP 3.25, HBA 5, HBD 3, PSA 108.98, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2c1=O
InChIKey: ICIMSJJRMYBDJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 497.35, ALogP 3.87, HBA 5, HBD 3, PSA 108.98, QED 0.36
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: HMNMEBGQBBJDKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 420.34, ALogP 4.88, HBA 4, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)nc1)N1CCCN(C2CC2)CC1
InChIKey: SASIOZSVIDJSAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 371.87, ALogP 3.84, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: HWQIIVFZLJEVAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCC4)cc3)sc12
InChIKey: TZKGKCWVAXFPRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.56, ALogP 4.17, HBA 6, HBD 1, PSA 91.84, QED 0.59
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)NC)cc3)sc12
InChIKey: QMZCIVSHZATIOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 426.5, ALogP 3.29, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCN(C)CC4)cc3)sc12
InChIKey: BOVYXBFNECREEB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.61, ALogP 3.32, HBA 7, HBD 1, PSA 95.08, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N(C)CCOC)cc3)sc12
InChIKey: UCBVQPRPUKKIOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.58, ALogP 3.65, HBA 7, HBD 1, PSA 101.07, QED 0.5
Compound (SMILES): CC(C)(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2o1
InChIKey: VNHHQTUZHKPQBD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.48, ALogP 7.94, HBA 3, HBD 2, PSA 63.5, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WQLXJYHQHWSRFL-MLCQCVOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 555.63, ALogP 0.11, HBA 7, HBD 7, PSA 213.94, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: XXLABAZYHFXNHA-FWJMSTDLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 954.15, ALogP 2, HBA 9, HBD 12, PSA 320.98, QED 0.02
Compound (SMILES): COc1cc(OCc2nc(-c3ccc(Br)cc3)no2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: QRQUDLPTEVGJQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells after 30 mins
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 538.36, ALogP 3.63, HBA 9, HBD 1, PSA 117.17, QED 0.35
Compound (SMILES): c1ccc(CC2CNCCN2c2ccc3[nH]ccc3c2)cc1
InChIKey: KOPIUBJLSUXFHC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.4, ALogP 3.19, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2ccccc2)cc1
InChIKey: UGNWXJYZJYLNRT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.36, ALogP 2.71, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CNc1ccc(N2CCNCC2Cc2ccccc2)cc1
InChIKey: AMKBEJSLPSMHMK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.4, ALogP 2.75, HBA 3, HBD 2, PSA 27.3, QED 0.9
Compound (SMILES): Clc1ccc(N2CCNCC2Cc2ccccc2)cc1Cl
InChIKey: RVOPEWUULYWWBF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.25, ALogP 4.01, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cn1ccc2cc(N3CCNCC3Cc3ccccc3)ccc21
InChIKey: UKQYNWZANZHZLT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.43, ALogP 3.2, HBA 3, HBD 1, PSA 20.2, QED 0.8
Compound (SMILES): NC(=O)c1c[nH]c2ccc(N3CCNCC3Cc3ccccc3)cc12
InChIKey: QSIIURGKHNVJBN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 2.29, HBA 3, HBD 3, PSA 74.15, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1Br
InChIKey: NPPGPCZJIKXPNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 570.51, ALogP 5, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)n1
InChIKey: AETWZMHUXWRPAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 526.06, ALogP 4.89, HBA 8, HBD 1, PSA 108.21, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)ncc1Br
InChIKey: IGBORPMTTHEACU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 604.96, ALogP 5.65, HBA 8, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)n1
InChIKey: WNAQTQAFQRRPDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 527.05, ALogP 4.13, HBA 8, HBD 2, PSA 134.23, QED 0.47
Compound (SMILES): NC(=O)c1cc2cc(N3CCNCC3Cc3ccccc3)ccc2[nH]1
InChIKey: WBGRUPCVVLWKNH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.42, ALogP 2.29, HBA 3, HBD 3, PSA 74.15, QED 0.69
Compound (SMILES): COc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: VBDVAWKLCDBKGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.42, ALogP 3.2, HBA 3, HBD 2, PSA 40.29, QED 0.78
Compound (SMILES): Clc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: QWWBXRLAEPLMHV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 325.84, ALogP 3.84, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): Fc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: BTDSNKFEFWKZPW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 309.39, ALogP 3.33, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2cnc3[nH]ccc3c2)cc1
InChIKey: YXKXFXIRENCHSD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.39, ALogP 2.58, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: BLEJWKMRQPRJHY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 292.39, ALogP 2.58, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): c1ccc(C2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: NPBFISOTLZPTLN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.36, ALogP 2.71, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): c1ccc(CCC2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: OOXRIQOVBUMMQG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 306.41, ALogP 2.97, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCC[C@H]1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCC[C@@H]1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: HESFIOJTTFAYOC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 258.37, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): CC(C)CC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: CJIGYBHHAXYYSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.37, ALogP 2.39, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNCC1CC1CCCCC1
InChIKey: SKNMQBHFOCWPIZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 298.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.95, QED 0.91
Compound (SMILES): COCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: XRHNNEJZJBTDKD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 246.31, ALogP 0.99, HBA 4, HBD 2, PSA 53.18, QED 0.85
Compound (SMILES): CCOCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: JFCGNEFWNWVNQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 260.34, ALogP 1.38, HBA 4, HBD 2, PSA 53.18, QED 0.87
Compound (SMILES): COCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: UOSHXPJHXMVWLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.34, ALogP 1.38, HBA 4, HBD 2, PSA 53.18, QED 0.87
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNCC1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNC[C@@H]1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWSNTIDXIKYXSU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP-1-alpha-induced [35S]-GTPgammaS binding after 3 to 4 hrs
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.84, ALogP 5.65, HBA 4, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1Oc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IKYXYVLOGJLJTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP-1-alpha-induced [35S]-GTPgammaS binding after 3 to 4 hrs
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 403.84, ALogP 4.63, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1Oc1c(F)cc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: AHVWEICLWNKDKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP-1-alpha-induced [35S]-GTPgammaS binding after 3 to 4 hrs
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.83, ALogP 5.79, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNC[C@H]1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1
InChIKey: UTEGJWUIPAWNBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.34, ALogP 3.08, HBA 3, HBD 2, PSA 75.1, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1
InChIKey: MWXCQLJKVDDGJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.4, ALogP 3.25, HBA 4, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): O=C(O)c1c(F)cccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FHDXWXJVGRMTTN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP-1-alpha-induced [35S]-GTPgammaS binding after 3 to 4 hrs
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.83, ALogP 5.79, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): N#Cc1ccc(Oc2ccccc2C(=O)O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: LBRSBMPJWFLCEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.85, ALogP 4.5, HBA 5, HBD 2, PSA 116.49, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: LEZFXNWLSJUDTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.83, ALogP 4.77, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2c(F)cccc2F)c1
InChIKey: HLWGNBREOBUPSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 354.36, ALogP 3.76, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): Cc1cc(F)ccc1C(=O)c1c[nH]c(C(=O)NCc2c(F)cccc2F)c1
InChIKey: BURYUBWDYDXBBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.35, ALogP 3.9, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: XRNPOWBGKGBXDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.32, ALogP 3.59, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CN1CCN(c2cccc(CNC(=O)c3cc(C(=O)c4ccccc4F)c[nH]3)c2)CC1
InChIKey: TYTBJOBYNQUTSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.49, ALogP 3.07, HBA 4, HBD 2, PSA 68.44, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: UJVMKYVBFDLEFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.29, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1Oc1ccccc1C(=O)O
InChIKey: NGFFIJQHBMXVTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.87, ALogP 4.94, HBA 4, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1Oc1c(Cl)cccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SIQSPIJXICYYSX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.29, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2ccccc2C(=O)O)c1
InChIKey: PQFNRRBAVCCUKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.87, ALogP 4.94, HBA 4, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1Oc1cccc(F)c1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DCIFJRWUJPIGHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 421.83, ALogP 4.77, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CC(NC(=O)c1cc(C(=O)c2ccccc2F)c[nH]1)C(C)(C)C
InChIKey: ZPDZHWRUBCTWMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.38, ALogP 3.55, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1O)c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: YCLBKVIKAJIQDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.34, ALogP 3.02, HBA 3, HBD 3, PSA 82.19, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1
InChIKey: XXJUNPNRDXNZLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.33, ALogP 3.16, HBA 3, HBD 3, PSA 82.19, QED 0.61
Compound (SMILES): CC1(c2ccccc2)CC(c2ccccc2)=Nc2ccccc2N1
InChIKey: SDDSPCJRSZADIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.42, ALogP 5.54, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OIGUMNDUYFBXEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: JONPLOXVIREWEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.29, ALogP 3.92, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GQLXQNMFKWOOSD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccccc2o1
InChIKey: OABNRVVPPIKZHM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 360.42, ALogP 3.26, HBA 7, HBD 2, PSA 94.79, QED 0.58
Compound (SMILES): O=C(NCCO)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JPSNCFIAJUMDJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.79, ALogP 4.36, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXXZBAHVAGPHLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WPZKKCHLDQPKDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.73, ALogP 5.34, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: YHEVMXYWTAZKST-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.15, ALogP 5.68, HBA 5, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccncc3)cc2C2=CCCCC2)n1
InChIKey: HGOSXKUMUKYUKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.43, ALogP 4.55, HBA 4, HBD 2, PSA 94.46, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LAQWXSZWFLYJOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.32, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: SIFZUZIJSUIQHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H/MAT1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.69