lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C1/C=C(C#Cc2csc(CF)n2)CCC1
InChIKey: PQFTVQABLXGQCF-LFIBNONCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 264.32, ALogP 3.08, HBA 4, HBD 0, PSA 34.48, QED 0.61
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: JSWAKFCFHYGXHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 471.43, ALogP 5.16, HBA 3, HBD 2, PSA 51.37, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n(C)c1-c1ccccc1.Cl
InChIKey: ZRSGNWBZNUVUML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.46, ALogP 5.17, HBA 4, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)c1-c1ccccc1.Cl
InChIKey: ODUVRQPVBYEEGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.51, ALogP 6.04, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: WNHZBINCGFACEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.46, ALogP 5.55, HBA 3, HBD 2, PSA 51.37, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(-c3c(OC)cc(OC)c(C4CCN(C)C4CO)c3O)n[nH]2)c(OC)c1
InChIKey: LIIRKJMRPQGWKE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 469.54, ALogP 3.26, HBA 8, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): CC(=O)NCCNc1cccc2ccccc12
InChIKey: HZYHRPXUOHTHQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 228.29, ALogP 2.39, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CSc1cc(Oc2ccnc3ncc(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: BOKMHJFRQJNDAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 541.64, ALogP 5.96, HBA 8, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)c2ccccc12
InChIKey: BCIWUUZULNRCNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 509.42, ALogP 6.07, HBA 5, HBD 3, PSA 109, QED 0.26
Compound (SMILES): Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)c2[nH]c1=O
InChIKey: PYCUSJMABHJQEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.45, ALogP 6.37, HBA 5, HBD 3, PSA 109, QED 0.24
Compound (SMILES): O=C(CCc1ccccc1)NC1CCC1
InChIKey: YSWUXJTZFMVZIQ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.28, ALogP 2.29, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): C[C@H]1OC(=O)[C@H]1NC(=O)CCc1ccccc1
InChIKey: VHLKBVCMCIBYBW-SKDRFNHKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 1.05, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)CCc1ccccc1
InChIKey: VHLKBVCMCIBYBW-JOYOIKCWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 233.27, ALogP 1.05, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C1OCC1CCCCc1ccccc1
InChIKey: IGGMBMDFAUELAB-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 204.27, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1COC1=O
InChIKey: SJFPLBXHHDXYOO-VIFPVBQESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 205.21, ALogP 0.27, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): O=C(CCCCCCc1ccccc1)N[C@H]1COC1=O
InChIKey: ZBMJFQDCYLVPCS-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.35, ALogP 2.22, HBA 3, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(N(C)S(C)(=O)=O)c3)cc2C1
InChIKey: KJGGJMVDQRUQSH-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.57, ALogP 2.54, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2C1
InChIKey: QFISGDWUAHNUKJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.61, ALogP 2.68, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3)cc2C1
InChIKey: JYFFQMUEOPGGBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 2.54, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3F)cc2C1
InChIKey: IYSOHQIRVSYPNJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1ccnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c1C(F)(F)F
InChIKey: NZGIBEXYBWSTQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.36, ALogP 4.97, HBA 6, HBD 2, PSA 106.68, QED 0.4
Compound (SMILES): O=C(O)c1ccnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c1C(F)(F)F
InChIKey: IBJOOOLINRFFQW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 479.34, ALogP 5.57, HBA 6, HBD 2, PSA 100.89, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncsc4C(F)(F)F)ccc23)nc1
InChIKey: MPRGCUVQJWCKJG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.36, ALogP 5.93, HBA 6, HBD 1, PSA 63.59, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)cnc23)nc1
InChIKey: VUYOFYXGESQXFL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 436.32, ALogP 5.26, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: CEMSMUYIQPCAOH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: LWOMBHVRHLEMNU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): O=C(O)c1cc(=O)c2cccc(C(=O)NCc3ccc(OCc4ccc5ccccc5n4)cc3)c2o1
InChIKey: ZMZXNYUFWIFRSV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.48, ALogP 4.55, HBA 6, HBD 2, PSA 118.73, QED 0.35
Compound (SMILES): CO/N=C1/C=C(C#Cc2nccs2)CCC1
InChIKey: IBFWHZRPCYJYIB-SDNWHVSQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 232.31, ALogP 2.61, HBA 4, HBD 0, PSA 34.48, QED 0.55
Compound (SMILES): FCCOCCO/N=C1/C=C(C#Cc2cscn2)CCC1
InChIKey: SLTHNPGPSDJKCB-NBVRZTHBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.38, ALogP 2.96, HBA 5, HBD 0, PSA 43.71, QED 0.46
Compound (SMILES): Cc1nc(C#CC2=C/C(=N/OCCOCCF)CCC2)cs1
InChIKey: ZNBQWYPIVCZQIR-XDJHFCHBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.41, ALogP 3.27, HBA 5, HBD 0, PSA 43.71, QED 0.46
Compound (SMILES): C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(C3=O)S(=O)(=O)CCN1
InChIKey: DYNWJTLTTJEPPR-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.43, ALogP 1.72, HBA 8, HBD 1, PSA 127.59, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)[nH]c3C)CC2)c1C.Cl
InChIKey: XMJXEWWTSPGULA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.04, ALogP 5.2, HBA 3, HBD 2, PSA 51.37, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)n(C)c3C)CC2)c1C.Cl
InChIKey: BDSUDJVPVKTNFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.07, ALogP 5.21, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1-c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: LFGATCGYVQHAHD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 427.48, ALogP 3.39, HBA 6, HBD 3, PSA 90.84, QED 0.56
Compound (SMILES): CC1(C)Oc2cc(N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: WBXCUQWWPZCILV-CSGPRAOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.5, ALogP 3.71, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CC1(C)Oc2cc(N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: WBXCUQWWPZCILV-VUBGUDATSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.5, ALogP 3.71, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CC1(C)Oc2cc(C(=O)N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IALBTTKONUUVMI-WPLRUFMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.51, ALogP 3.34, HBA 5, HBD 2, PSA 79.23, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(C(=O)N3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: IALBTTKONUUVMI-NEGCCWJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 413.51, ALogP 3.34, HBA 5, HBD 2, PSA 79.23, QED 0.74
Compound (SMILES): Nc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)c2[nH]c1=O
InChIKey: APNHOLHSUFXQBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 524.43, ALogP 5.65, HBA 6, HBD 4, PSA 135.02, QED 0.22
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3nc(C(F)(F)F)c(=O)[nH]c23)c2ccccc12
InChIKey: QBYFHCHRYMRGLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 577.42, ALogP 7.08, HBA 5, HBD 3, PSA 109, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4ncc(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: RIGYEXCYVAFLGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 545.6, ALogP 6.39, HBA 7, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)c2[nH]c1=O
InChIKey: MGXQYMXBHLZJIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4nc(N)c(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: GZLUSKKVLZNIIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 560.62, ALogP 5.97, HBA 8, HBD 4, PSA 152.84, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4nc(C)c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: KMZDOSYNFYOWNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 573.66, ALogP 7.01, HBA 7, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): CN(C)c1nc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc2[nH]1
InChIKey: NBCIUMIGGFIGPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 528.59, ALogP 6.08, HBA 7, HBD 3, PSA 112.99, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]nnc34)cc2F)cc1
InChIKey: LOZIBMVVCPJBSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.54, ALogP 5.72, HBA 7, HBD 3, PSA 122.64, QED 0.28
Compound (SMILES): CCCCCCC(=O)N[C@H]1COC1=O
InChIKey: SNZBAKDOWBDCRQ-QMMMGPOBSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 199.25, ALogP 1, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): O=C(N[C@H]1COC1=O)c1ccccc1
InChIKey: LGJNMQLWOZGZAZ-QMMMGPOBSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 191.19, ALogP 0.34, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)N[C@H]2COC2=O)cc1
InChIKey: GIQXPIMDFPKFMR-JTQLQIEISA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 219.24, ALogP 0.9, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): O=C(N[C@H]1COC1=O)c1cccc2ccccc12
InChIKey: MMOYWBVFBJQWKM-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.25, ALogP 1.49, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(N[C@H]1COC1=O)c1ccc2ccccc2c1
InChIKey: TZJSJMLTEDDSKK-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.25, ALogP 1.5, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(N[C@@H]1COC1=O)c1ccc2ccccc2c1
InChIKey: TZJSJMLTEDDSKK-GFCCVEGCSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 241.25, ALogP 1.49, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCOC1=O)c1ccc2ccccc2c1
InChIKey: CXIUUUJFUHKENY-ZDUSSCGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.27, ALogP 1.89, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc2cc(C(=O)N[C@H]3COC3=O)ccc2c1
InChIKey: GBFFKAZQFUHIDZ-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.31, ALogP 1.67, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c(C)n1
InChIKey: SAJCBJSFCCCGCI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cncc(C#N)c3)cc2C1
InChIKey: KGEABTFMCTZXTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.42, HBA 4, HBD 1, PSA 82.85, QED 0.93
Compound (SMILES): Cc1ccncc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: SZKJWXCCFDRJTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-INIZCTEOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human recombinant GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced inward current by whole cell voltage-clamp electrophysiology
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncc(Br)cc4C(F)(F)F)cnc23)nc1
InChIKey: BWYJOKHOAVCUHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 515.22, ALogP 6.03, HBA 6, HBD 1, PSA 76.48, QED 0.34
Compound (SMILES): N#Cc1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIKey: XCKZSCJEDORJGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.33, ALogP 5.13, HBA 7, HBD 1, PSA 100.27, QED 0.42
Compound (SMILES): NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIKey: YPYYPOYQUMYMKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.34, ALogP 4.36, HBA 7, HBD 2, PSA 119.57, QED 0.42
Compound (SMILES): O=C(O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIKey: BBBRFISLTIBURC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 480.33, ALogP 4.96, HBA 7, HBD 2, PSA 113.78, QED 0.39
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1
InChIKey: MCXZKFAMZKSGTM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.3, ALogP 3.03, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIKey: KHKSGOZKLITAPF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: NMTSYEXYLBWACN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(OCc2nc3ccccc3[nH]2)cc1)c1cc(-c2nnn[nH]2)ccc1O
InChIKey: DCODKKUTGXHLGW-YRNVUSSQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.45, ALogP 3.92, HBA 7, HBD 3, PSA 129.67, QED 0.26
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(OCc3nc4ccccc4[nH]3)cc2)c1O
InChIKey: ZLRLGXVWFRCZEN-JXMROGBWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 448.86, ALogP 5.1, HBA 5, HBD 3, PSA 112.51, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2Cl)c2cccc(OC)c12
InChIKey: FGYRHGAPMDJCSK-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 413.86, ALogP 4.54, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(NCCS1(=O)=O)C3=O
InChIKey: DYJUMFWVRNTZRF-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 437.43, ALogP 1.72, HBA 8, HBD 1, PSA 127.59, QED 0.66
Compound (SMILES): C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)C(=O)CC[C@@H]3O
InChIKey: LDBFCXDBDKSROL-DXJCSPRDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 2.21, HBA 5, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): CO[C@]12OC(O)C3=C1[C@@](C)(CCC3=O)c1cc3c(OS(=O)(=O)O)ccc(O)c3cc1C2=O
InChIKey: VEGXLIPPUQZJQC-AKQSQHNNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 462.43, ALogP 1.53, HBA 9, HBD 3, PSA 156.66, QED 0.57
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl
InChIKey: GOKKWBKIGNJYKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 493.1, ALogP 5.7, HBA 4, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): CCCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl
InChIKey: LMNFUDPLNOKROB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 507.12, ALogP 6.09, HBA 4, HBD 1, PSA 40.51, QED 0.36
Compound (SMILES): Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: XKJNEXXERPZSTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 505.88, ALogP 5.89, HBA 3, HBD 2, PSA 51.37, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccc(Cl)cc2)n1C
InChIKey: CJPJTYFLNNQHDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 519.9, ALogP 5.9, HBA 4, HBD 1, PSA 40.51, QED 0.39
Compound (SMILES): CC1(C)Oc2cc(CN3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: KELDZFKBKQRPFY-POCWUERESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 399.53, ALogP 3.7, HBA 5, HBD 2, PSA 62.16, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(CN3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: KELDZFKBKQRPFY-NTRNGXRESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.53, ALogP 3.7, HBA 5, HBD 2, PSA 62.16, QED 0.79
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: OSQRZXJNNIYCQD-FVTWXQEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 425.57, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: OSQRZXJNNIYCQD-CJXGPQQQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 425.57, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(S)nc34)cc2F)cc1
InChIKey: YRKFIZQSPNRQSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.62, ALogP 6.61, HBA 7, HBD 4, PSA 109.75, QED 0.19
Compound (SMILES): O=C1CNc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c2N1
InChIKey: IXERUVYCHKROPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.38, ALogP 5.04, HBA 5, HBD 4, PSA 104.38, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3NCC(=O)N4)cc2F)cc1
InChIKey: STNXTCJLAQAMBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 529.58, ALogP 5.81, HBA 7, HBD 4, PSA 122.2, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)cnc23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: KZGFFASOKAYDRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.36, ALogP 4.91, HBA 5, HBD 3, PSA 109, QED 0.38
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3COC3=O)ccc2c1
InChIKey: VNTSHSUETILFAB-ZDUSSCGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 271.27, ALogP 1.5, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(N[C@H]1COC1=O)c1ccc(C(=O)Oc2ccccc2)cc1
InChIKey: BHKHSOMTXCECSI-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.29, ALogP 1.56, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): O=C(N[C@H]1COC1=O)c1ccc(OCc2ccccc2)cc1
InChIKey: BRVIPRTUAGSHEV-HNNXBMFYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.31, ALogP 1.92, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(N[C@H]1COC1=O)c1cccc(-c2ccccc2)c1
InChIKey: QATQCZPPNVZFNT-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 267.28, ALogP 2.01, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(N[C@H]1COC1=O)c1ccc(-c2ccccc2)cc1
InChIKey: PGKVFBCLXQUHRC-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells after 30 mins
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 267.28, ALogP 2.01, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)nc1
InChIKey: LYPZADYPKMLUQI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1cccnc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: FLTNOXKYIPZZCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(Cl)cn3)cc2C1
InChIKey: IYPRGGZMVDCNQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.87, ALogP 3.2, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@H]1[C@@H](CO)c2cc(OCc3nc4cc(F)c(F)cc4s3)ccc2OC1(C)C
InChIKey: SUDOZCYSAWMAFV-PMACEKPBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 658.67, ALogP 6.53, HBA 8, HBD 2, PSA 106.98, QED 0.2
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2)c2cccc(OC)c12
InChIKey: KDZNDEJWZPNHEE-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.86, ALogP 4.54, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2cccc(OC)c12
InChIKey: CJWZTBCPGQRGJZ-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.86, ALogP 4.54, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2Cl)c2cccc(OC)c12
InChIKey: XILJTHLDNGUXBF-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2Cl)c2cccc(OC)c12
InChIKey: XRMNZGDKIBQSAF-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CC1=CCCC2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: QDENTZCNQRGGAZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 320.34, ALogP 3.63, HBA 4, HBD 1, PSA 71.44, QED 0.79
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIKey: HXWJMEWLVNOYQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 533.93, ALogP 6.39, HBA 4, HBD 1, PSA 40.51, QED 0.34
Compound (SMILES): CCCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIKey: BVMQHMCUCAPEAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 547.96, ALogP 6.78, HBA 4, HBD 1, PSA 40.51, QED 0.3
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: NDQQQISPNMHNTA-UPRFESCSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.57, ALogP 4.36, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(C(=O)NC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: NDQQQISPNMHNTA-AMZHPRKASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 425.57, ALogP 4.36, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(CNC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: MZBYKKJKLXYZDG-SMEFVZHTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.59, ALogP 4.87, HBA 4, HBD 3, PSA 61.72, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(CNC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: MZBYKKJKLXYZDG-YCIMXXCJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 411.59, ALogP 4.87, HBA 4, HBD 3, PSA 61.72, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: LBCDYFSIUNWVSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 459.36, ALogP 4.91, HBA 5, HBD 3, PSA 109, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)n(-c2ccccc2)n1
InChIKey: KTMFTRSJDBIAFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 495.54, ALogP 5.24, HBA 7, HBD 3, PSA 126.82, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4ncc(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: RAWRDTHXUMTLQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 495.54, ALogP 5.24, HBA 7, HBD 3, PSA 126.82, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)cc1
InChIKey: CEGIADXOXZPJLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.57, ALogP 5.55, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIKey: DOEUHYAIQRIZIY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)cc2)c1
InChIKey: BIJLHGLTLCKSIT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): C[C@@H](Cc1ccc(C(=O)O)cc1)NS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: ARZCDLUKHHSKGP-FQEVSTJZSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 526.61, ALogP 5.57, HBA 5, HBD 2, PSA 105.59, QED 0.26
Compound (SMILES): COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@H]1[C@@H](CO)c2cc(OCc3ccc4ccc(C)cc4n3)ccc2OC1(C)C
InChIKey: CVDSOAXGLZLWEL-SVBPBHIXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 630.69, ALogP 6.5, HBA 7, HBD 2, PSA 106.98, QED 0.22
Compound (SMILES): COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@H]1[C@@H](CO)c2cc(/C=C/c3ccc4ccc(C)cc4n3)ccc2OC1(C)C
InChIKey: SSDUBZIKJQBPNW-VIYFAYNESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 626.7, ALogP 7.09, HBA 6, HBD 2, PSA 97.75, QED 0.22
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2Cl)c2cccc(OC)c12
InChIKey: LISMJPHCGCDSDY-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25