lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-UHFFFAOYSA-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 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)nc1
InChIKey: LYPZADYPKMLUQI-UHFFFAOYSA-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 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 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 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 0.94
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 strand transfer
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
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 strand transfer
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
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 strand transfer
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
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 strand transfer
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl
InChIKey: HXWJMEWLVNOYQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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: 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
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 strand transfer
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
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(Cc2c(F)cccc2Cl)c2cccc(OC)c12
InChIKey: CMRGHEJSBUSEBX-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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(Cc2cccc(Cl)c2F)c2cccc(OC)c12
InChIKey: HMUBKNQVYXZZOI-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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)c(Cl)c2)c2cccc(OC)c12
InChIKey: GFYGTPODKVZUNL-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CC[C@H](NC(=O)[C@@H](N)Cc3ccccc3)C2=O)c(C)c1
InChIKey: GMWOIXHXLHBKSC-ICSRJNTNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 436.51, ALogP 1.45, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O
InChIKey: JEQZLTRYTKQZEH-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 442.9, ALogP 1.48, HBA 5, HBD 3, PSA 121.6, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2cccnc2)n1C
InChIKey: IFDGOHXTIYJDMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CCCn1c(-c2cccnc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: ITUYJHFAFVQOOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccncc2)n1C
InChIKey: XOMXTKDEJJEEOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 486.45, ALogP 4.64, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CC1(C)Oc2cc(CNC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: RRWRCWRSJLFICX-LYXSLKDXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.59, ALogP 4.72, HBA 4, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(CNC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: RRWRCWRSJLFICX-PQFCWSIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.59, ALogP 4.72, HBA 4, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: XCXAXZOQRSPIMU-FAHPWJOKSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.52, ALogP 4.61, HBA 4, HBD 2, PSA 58.92, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)O3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: XCXAXZOQRSPIMU-OJPMKQMKSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 384.52, ALogP 4.61, HBA 4, HBD 2, PSA 58.92, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4ncc(=O)[nH]c34)c2)cc1
InChIKey: GCJFIEAUKCZEMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.57, ALogP 5.55, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c2)cc1
InChIKey: RSCGJRCEEXYOBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.6, ALogP 5.85, HBA 7, HBD 3, PSA 126.82, QED 0.27
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)cnc23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: FXTIGCNVYFXEOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.35, ALogP 4.26, HBA 6, HBD 2, PSA 106.2, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: GABDCTLWHFPPNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 442.35, ALogP 4.26, HBA 6, HBD 2, PSA 106.2, QED 0.48
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(Cl)c2)c2cccc(OC)c12
InChIKey: YYQGYAACTBYLCZ-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
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(Cc2cc(Cl)ccc2F)c2cccc(OC)c12
InChIKey: WWKATYZGQPFITE-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
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(Cl)cc2F)c2cccc(OC)c12
InChIKey: GQTBTMKXDQSHQA-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
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(Cl)c(F)c2)c2cccc(OC)c12
InChIKey: UMYWLUSLLNGWEK-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 20350 nM (pChEMBL 4.690000057220459)
Descriptors: MW 431.85, ALogP 4.68, HBA 6, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccccc1Cl
InChIKey: FBMDSLDUXYCXSA-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.8, ALogP 4.06, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: MPJWFQWKCYBJIT-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 487.35, ALogP 1.59, HBA 5, HBD 3, PSA 121.6, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O
InChIKey: XBRDFIWPISFORX-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 444.44, ALogP 1.11, HBA 5, HBD 3, PSA 121.6, QED 0.55
Compound (SMILES): CCCn1c(-c2ccncc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: NWVMDLGDYVSADK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3cc(C(C)(C)C)n(C)c3C)CC2)c1C
InChIKey: QOTNRKMRALTDAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 2227 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.61, ALogP 3.8, HBA 4, HBD 1, PSA 40.51, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(C(C)(C)C)n(C)c3C)CC2)c1C
InChIKey: JIMTYJXUIMFECK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 424.63, ALogP 4.19, HBA 4, HBD 1, PSA 40.51, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C.Cl
InChIKey: PTHKODBAQNKPNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.44, ALogP 4.49, HBA 4, HBD 1, PSA 40.51, QED 0.73
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: KCFYEAOKVJSACF-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressing cells at 50 uM by SPR analysis
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 477.42, ALogP 5.18, HBA 6, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: SETNKAFRKWUGJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 477.35, ALogP 5.05, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ncc(=O)[nH]c23)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: VOFRUKIEICCSTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 477.35, ALogP 5.05, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)ccnc2[nH]c1=O
InChIKey: ZJBXZQRQYNPBDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 491.38, ALogP 5.36, HBA 5, HBD 3, PSA 109, QED 0.33
Compound (SMILES): Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c2[nH]c1=O
InChIKey: CWWQDIIQANAFAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.38, ALogP 5.36, HBA 5, HBD 3, PSA 109, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)c(O)nc23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: QQUKRLVLWVHJGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 458.35, ALogP 3.97, HBA 7, HBD 3, PSA 126.43, QED 0.41
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)c1
InChIKey: GNSUEEXVDRGUTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.47, ALogP 4.66, HBA 5, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3ccnc4ncc(=O)[nH]c34)c2)c1
InChIKey: GVUWTVHHNXJVEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.47, ALogP 4.66, HBA 5, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): Cc1nc2c(Oc3cccc(NC(=O)c4cccc(C(C)(C)C)c4)c3)ccnc2[nH]c1=O
InChIKey: QYVNWNMUPGUBQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 428.49, ALogP 4.97, HBA 5, HBD 2, PSA 96.97, QED 0.48
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: UHMPCVGLSKFXHR-JUTHDLPNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Transactivation of VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcriptional activity by luciferase reporter gene assay
Measurement: ED50 = 0.007 nM (pChEMBL 11.149999618530273)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(OC)c1
InChIKey: GZSDLXNECOWUFY-FUHWJXTLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrometry analysis
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.5, ALogP 5.57, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(OC)c1
InChIKey: ZVQYLLPGZZZCSV-PKOBYXMFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrometry analysis
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 332.53, ALogP 5.96, HBA 2, HBD 1, PSA 29.46, QED 0.59
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3cccc(C(=O)O)c3)c(=O)c2c1
InChIKey: RCYRDLKSQJZDNH-DHZHZOJOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: WTKTVCYHQVVXTP-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 494.29, ALogP 4.86, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: MVOWNRVJTZXHJN-RIYZIHGNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
InChIKey: WHOZDXFLKLSAJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: SBCYWFZLMMMDKJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 500.91, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(F)c1)C2c1ccccn1
InChIKey: BPHWNJKVRYIGRB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.47, ALogP 5.78, HBA 3, HBD 1, PSA 65.54, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1ccccn1
InChIKey: GJRHWNWQCQVPBA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 482.92, ALogP 5.42, HBA 3, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c(C)c1
InChIKey: AJTVQZWUKUPHIP-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1 nAChR in human TE671 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.52, ALogP 5.12, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1
InChIKey: ATKZKAYWARYLBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin) expressed in NG108-15 cells assessed as reduction in cAMP level after 5 mins by BRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.36, ALogP 3.22, HBA 6, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): Nc1nc(-n2cncn2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VKUZVOQBVAZHER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against human adenosine A1 receptor
Measurement: Ki = 2965 nM (pChEMBL 5.53000020980835)
Descriptors: MW 311.28, ALogP 0.57, HBA 9, HBD 1, PSA 113.22, QED 0.59
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1ccccn1
InChIKey: YCIFLEOHCOBQNX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 482.92, ALogP 5.42, HBA 3, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 161.16, ALogP 0.5, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CS(=O)(=O)NCCCn1c(C(=O)N2CCC(C(N)=O)(N3CCC(F)(F)CC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YHONTRPKANXJPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor in forskolin-stimulated human U373-MG cells assessed as inhibition of CP-55940-induced cAMP accumulation
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 731.09, ALogP 5.91, HBA 6, HBD 2, PSA 117.74, QED 0.25
Compound (SMILES): C[C@]12CN(c3cccc(C(N)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: KVUWKIQSBRUBTH-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.46, ALogP 2.85, HBA 6, HBD 1, PSA 116.73, QED 0.65
Compound (SMILES): C[C@]12CNC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: GHCVQFMUOKYVSE-AZQPONJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.34, ALogP 1.83, HBA 5, HBD 1, PSA 82.43, QED 0.75
Compound (SMILES): COc1ccc2c(C)nc(NC3=NCC(=O)N3)nc2c1
InChIKey: FQCVODSWRJXDPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against rat adenosine A1 receptor
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 271.28, ALogP 0.84, HBA 6, HBD 2, PSA 88.5, QED 0.84
Compound (SMILES): CN1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: GQNKEHHQRCDONG-KZBLUPIWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.33, ALogP 1.23, HBA 6, HBD 0, PSA 107.78, QED 0.63
Compound (SMILES): C[C@]12O[C@](C)(C(=O)N(CC3CC3)C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: FRGRAFLZYZQITN-ZFJWPNLUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 3329 nM (pChEMBL 5.480000019073486)
Descriptors: MW 461.4, ALogP 2.01, HBA 6, HBD 0, PSA 107.78, QED 0.64
Compound (SMILES): CC(C)OC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: JSHIZDRCEXIHQN-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.43, ALogP 3.09, HBA 6, HBD 0, PSA 99.94, QED 0.62
Compound (SMILES): CC(C)[N+]1([O-])C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: VGHMTVPITNSETO-LTMXNZEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.38, ALogP 2.02, HBA 7, HBD 0, PSA 127.6, QED 0.37
Compound (SMILES): COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1O
InChIKey: NDMUOKHIDINRHN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct after 72 hrs by fluorescence assay
Measurement: IC50 = 1886 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.26, ALogP 5.84, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): COc1cccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)c1O
InChIKey: LCIZKKFUFJLBFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct after 72 hrs by fluorescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 397.26, ALogP 5.84, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(C(F)(F)F)cc3[nH]1)CC2
InChIKey: XVGFCIHXNZUCGJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 547.92, ALogP 6.28, HBA 4, HBD 1, PSA 65.12, QED 0.24
Compound (SMILES): CCNC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: CMOVXERRZHUHFG-LOHFZDIYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 450.42, ALogP 2.28, HBA 5, HBD 1, PSA 102.74, QED 0.7
Compound (SMILES): CC(C)N1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: JHSQCUULNDDNJI-GOFCXKROSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.39, ALogP 2.01, HBA 6, HBD 0, PSA 107.78, QED 0.64
Compound (SMILES): C[C@]12CN(O)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: WZCDHHYZYWOUQJ-AZQPONJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.34, ALogP 1.94, HBA 6, HBD 1, PSA 93.87, QED 0.73
Compound (SMILES): CON1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: ZODCAZDWBFXRMT-MHGIMSBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 409.36, ALogP 2.11, HBA 6, HBD 0, PSA 82.87, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccccc3)C2)cc1
InChIKey: NJNSUAFGXKWRID-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.35, ALogP 3.39, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)c(OC)c1O
InChIKey: DASNMAIRNLIRCK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct after 72 hrs by fluorescence assay
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 427.28, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: ZCJHPTKRISJQTN-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
InChIKey: XTLOKLFSWDKPNP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.37, ALogP 3.02, HBA 5, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NC3CC3)sc2n1
InChIKey: UUPIXVFXQKCVSJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.35, ALogP 2.39, HBA 4, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.5, ALogP 4.39, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)NCc1occc1C(=O)O
InChIKey: OJHDQUZDECMSGV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.22, ALogP 1.81, HBA 4, HBD 2, PSA 92.68, QED 0.86
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Br)c(Br)o1
InChIKey: FQFFYVYBFUVPGG-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 512.2, ALogP 3.51, HBA 5, HBD 2, PSA 83.27, QED 0.55
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)c(F)c1
InChIKey: VQDSYSHRRXTEOA-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.43, ALogP 3.09, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: INMSGESUKZJUQI-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.54, ALogP 4.02, HBA 6, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IXGWLWZIGFRGDR-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.34, ALogP 4.12, HBA 5, HBD 2, PSA 70.39, QED 0.64
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2cccs2)s1
InChIKey: GXIVCKLEGLOTPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.32, ALogP 2.67, HBA 4, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110 delta (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: UMMYTDJYDSTEMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.91, ALogP 4.01, HBA 8, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: AUNMZFMPIXHYCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: TYLTZPAGUBOPCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1
InChIKey: SEPMEKJITYIWGF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.89, ALogP 3.46, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: XVQGXYKRBOLGFX-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.48, ALogP 2.41, HBA 5, HBD 2, PSA 79.36, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)n1c2ccccc2c2ccccc21
InChIKey: BJSNIBQSXKKSGB-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 453.55, ALogP 4.33, HBA 5, HBD 2, PSA 75.06, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)N(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: WHRKLVVTDBQKSK-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 504.54, ALogP 4.23, HBA 5, HBD 1, PSA 78.41, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GJBJSDBBRWPDBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.49, ALogP 2.12, HBA 9, HBD 2, PSA 124.74, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
InChIKey: PROYLAOFEKHQGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 564.68, ALogP 3.99, HBA 11, HBD 2, PSA 130.98, QED 0.32
Compound (SMILES): CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1
InChIKey: UNSGOTITAWKECZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.64, ALogP 3.62, HBA 11, HBD 2, PSA 127.9, QED 0.36
Compound (SMILES): CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc21
InChIKey: NYVMTNNWZOHTJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 278.32, ALogP 1.78, HBA 6, HBD 1, PSA 82.51, QED 0.69