lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: RCNXLDXCCDAYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 557.7, ALogP 4.48, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: WQNHFQJVMCIZLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.68, ALogP 3.84, HBA 8, HBD 1, PSA 118.87, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: WSKCJGRELCVAAA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 619.77, ALogP 5.29, HBA 7, HBD 1, PSA 92.57, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CAGLGYNQQSIUGX-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.33, ALogP -0.36, HBA 10, HBD 4, PSA 138.69, QED 0.49
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: MJILFCJFAXMPDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 502.9, ALogP 5.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: MXHMPCCXYYUBRL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.35, ALogP 5.64, HBA 6, HBD 1, PSA 81.54, QED 0.5
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-DGGAMASNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COc1cc(OCC(=O)N2CCc3ccccc3C2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: JQQMPNPMWAEDPY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 474.52, ALogP 2.2, HBA 7, HBD 1, PSA 98.56, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: FIPCWXMPGWCHJR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 621.16, ALogP 4.97, HBA 9, HBD 1, PSA 105.46, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)Oc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: KIDLMTBTXJXJRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 573.65, ALogP 3.7, HBA 8, HBD 1, PSA 118.87, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CCC45CCCC5=O)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cn1
InChIKey: GXDUEVZUNZBKCA-SKTJDMRDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 507.67, ALogP 7.4, HBA 4, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O
InChIKey: DBWQRFKXNBVPGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.52, ALogP 1.85, HBA 11, HBD 2, PSA 147.29, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3c(Cl)cccc23)cc1
InChIKey: NDGPUMDPTVGJCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 442.85, ALogP 4.34, HBA 4, HBD 2, PSA 91.55, QED 0.63
Compound (SMILES): Nc1ccc2[nH]cc(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: BRHFADVAYPHTRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.42, ALogP 3.27, HBA 5, HBD 3, PSA 117.57, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(C(=O)COc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3)CC2)cc1
InChIKey: BJDSGGOVWSZMIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503.56, ALogP 1.97, HBA 8, HBD 1, PSA 101.8, QED 0.43
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: OXMNYRSFVFPRSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 491.52, ALogP 2.1, HBA 7, HBD 1, PSA 92.57, QED 0.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)cc2n(C)c1=O
InChIKey: HDLYYESDVJLDCB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 593.11, ALogP 4, HBA 9, HBD 1, PSA 105.46, QED 0.33
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H](CN2CCOCC2)C1
InChIKey: PQOGAQAOZACONT-LSNLESRRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.61, ALogP 5.02, HBA 7, HBD 1, PSA 81.57, QED 0.37
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCOCC2)C1
InChIKey: PQOGAQAOZACONT-RZJSWYKGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.61, ALogP 5.02, HBA 7, HBD 1, PSA 81.57, QED 0.37
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cnc5ccccc5c4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: HMLOAJPEEJRYFG-YWIPDPJESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 541.74, ALogP 8.64, HBA 3, HBD 0, PSA 47.03, QED 0.33
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)cc(Cl)c4)CC3)nc21
InChIKey: MJPZHDIECTWQAK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Noncompetitive inhibition of autotaxin-mediated pNP-TMP hydrolysis by Michaelis-Menten analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 507.4, ALogP 3.34, HBA 7, HBD 2, PSA 103.59, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccc(Br)cc2)cc1
InChIKey: PJTHMBZWJABPOK-SFQUDFHCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.3, ALogP 3.14, HBA 7, HBD 0, PSA 112.81, QED 0.15
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)nn3C)nc2n(CCC)c1=O
InChIKey: CHXXPRACCKMCBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.57, ALogP 2.31, HBA 10, HBD 2, PSA 138.06, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccc(F)cc2)cc1
InChIKey: UJPPTJDIXOBGGH-SFQUDFHCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.39, ALogP 2.52, HBA 7, HBD 0, PSA 112.81, QED 0.16
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: QVBUVVUISQWGIL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.41, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: RZSLYEWQZZBSOE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.4, ALogP 3.09, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC1CCCc3c(OC)cccc31)CC2
InChIKey: HHPVCRYYLOFYGE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.54, ALogP 4.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: NHUSSNSETPOHAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.42, ALogP 3.56, HBA 5, HBD 2, PSA 115.34, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: BFOQXQJHELRPCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 487.3, ALogP 4.45, HBA 4, HBD 2, PSA 91.55, QED 0.57
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: LAHZJSOACGPWCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 566.46, ALogP 3.11, HBA 7, HBD 1, PSA 92.57, QED 0.4
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)cc3)cc2n(C)c1=O
InChIKey: NIJYZDRAKAUXOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 543.41, ALogP 2.66, HBA 8, HBD 1, PSA 105.46, QED 0.42
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C#N)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: UEQUPTZSDGBOJI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498.54, ALogP 1.83, HBA 8, HBD 1, PSA 116.36, QED 0.45
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-OKDJAKQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-UILWBTOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cnccn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: MVWOELCOEGHLLO-KXLBVQLFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.66, ALogP 6.88, HBA 4, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC21CCCC1=O
InChIKey: QMKIPDAXFGAMES-MWQFIUDFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 477.65, ALogP 7.39, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): COc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)OCCO[N+](=O)[O-])cc1
InChIKey: MWDBEBHNBQDZDR-QGOAFFKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.43, ALogP 2.39, HBA 8, HBD 0, PSA 122.04, QED 0.15
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: OSMAHQXNBUFMMA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.5, ALogP 1.9, HBA 7, HBD 1, PSA 114.37, QED 0.76
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: YFOHBZPJQXLDMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 473.53, ALogP 1.96, HBA 7, HBD 1, PSA 92.57, QED 0.48
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc2n(C)c1=O
InChIKey: HMONSTNBPLTKBW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.98, ALogP 2.61, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: KIALUZDOKLHLGO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 541.53, ALogP 2.98, HBA 7, HBD 1, PSA 92.57, QED 0.42
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1cccc(Cl)c1
InChIKey: UDEPBQKCNHEJQR-ZROIWOOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc(Cl)cc1
InChIKey: PUFLXTPEEIWEIM-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: PLFJMTKUJWPCGG-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1Cl
InChIKey: WFCYAEPJWPWCIM-ZROIWOOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc(Cl)cc1
InChIKey: CPSYCWALYFIJTB-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CN(C)C[C@H]1C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: FSYHSNLAYZLREB-CXGRPWHSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.57, ALogP 5.25, HBA 6, HBD 1, PSA 72.34, QED 0.4
Compound (SMILES): CN(C)C[C@H]1C[C@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: FSYHSNLAYZLREB-LBZQVFOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.57, ALogP 5.25, HBA 6, HBD 1, PSA 72.34, QED 0.4
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ncccn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: BHGBZYFRMJHBJC-ILQPJJJHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 492.66, ALogP 6.88, HBA 4, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OOLLAFOLCSJHRE-ZHAKMVSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.63, ALogP 5.54, HBA 5, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccccc2)cc1
InChIKey: AOKALBTYQDYDLS-GHRIWEEISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.4, ALogP 2.38, HBA 7, HBD 0, PSA 112.81, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc(Cl)ccc23)cc1
InChIKey: OXJNPSXOCUYXDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.85, ALogP 4.34, HBA 4, HBD 2, PSA 91.55, QED 0.63
Compound (SMILES): CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: WRMHTOUCTOHPIY-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.23, ALogP 1.23, HBA 3, HBD 5, PSA 127.09, QED 0.3
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)cc2n(C)c1=O
InChIKey: VLZIHWVFTXOQPO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 565.06, ALogP 3.22, HBA 9, HBD 1, PSA 105.46, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc(F)ccc23)cc1
InChIKey: QVBQBEIKCJDTGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.39, ALogP 3.82, HBA 4, HBD 2, PSA 91.55, QED 0.62
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(Br)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: WZUIISQBVTWPJF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 552.43, ALogP 2.72, HBA 7, HBD 1, PSA 92.57, QED 0.41
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: UIKITGOEYICETD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 507.98, ALogP 2.61, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: JWLRMBKRMUREIB-ZROIWOOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1cccc(Cl)c1
InChIKey: MMZXDPNMTRDDJM-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1[N+](=O)[O-]
InChIKey: JYMZMJPXMAFCPA-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccccc1Cl
InChIKey: HHOXSOKWGURWFL-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): Cc1ccc(Nc2c(C)cccc2Cl)c(CC(=O)O)c1
InChIKey: WSKJPVJRMSBMPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.76, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=P(O)(O)C(CNN1CCCCC1)P(=O)(O)O
InChIKey: SXFOXGBHYDVQGY-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 10034 nM (pChEMBL 5)
Descriptors: MW 288.18, ALogP -0.34, HBA 4, HBD 5, PSA 130.33, QED 0.43
Compound (SMILES): Cc1ccc(Nc2c(Cl)cc(Cl)cc2Cl)c(CC(=O)O)c1
InChIKey: UZKUKYXDPJBSFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.62, ALogP 5.33, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N2CCC[C@H]2C(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: IKEAVPOSFXXQHI-RWYGWLOXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRHR expressed in CHOK1 cells assessed as reduction in luminescence signal by luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 882.97, ALogP 5.97, HBA 10, HBD 3, PSA 159.38, QED 0.08
Compound (SMILES): CC(C)CNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: DBYTXQQWCVBPQR-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 3493 nM (pChEMBL 5.460000038146973)
Descriptors: MW 261.15, ALogP -0.09, HBA 3, HBD 5, PSA 127.09, QED 0.42
Compound (SMILES): O=P(O)(O)C(CNN1CCCC1)P(=O)(O)O
InChIKey: JVRKRFPWDJALRO-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 8276 nM (pChEMBL 5.079999923706055)
Descriptors: MW 274.15, ALogP -0.73, HBA 4, HBD 5, PSA 130.33, QED 0.41
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: XDSPPNWLPPVJLF-KXLBVQLFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 492.66, ALogP 6.88, HBA 4, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3ccccc23)cc1
InChIKey: VUSRFTDIRYHHTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.41, ALogP 3.69, HBA 4, HBD 2, PSA 91.55, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3ccc(F)cc23)cc1
InChIKey: NZUVPFWKEMFFNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 426.39, ALogP 3.82, HBA 4, HBD 2, PSA 91.55, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3ccc(Cl)cc23)cc1
InChIKey: LAKINFLQZJZQCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 442.85, ALogP 4.34, HBA 4, HBD 2, PSA 91.55, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C(C)Oc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3)CC2)cc1
InChIKey: IUMNNJUDXBYJQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.59, ALogP 2.66, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(C)c1=O
InChIKey: KYHLKVDUCVJGPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 507.98, ALogP 2.61, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3nsc4ccccc34)NC2=O)ccc1O
InChIKey: MVMPYCDFQNONAY-DHDCSXOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 383.45, ALogP 3.9, HBA 7, HBD 2, PSA 83.81, QED 0.67
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIKey: LFQVOSHWRZTZHW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1 receptor expressed in mouse 3T3 cells treated for 15 mins by ELISA analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.48, ALogP 5.46, HBA 5, HBD 1, PSA 69.1, QED 0.44
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccncc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: MITLRWXNQOZATM-MOFFPKIDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.68, ALogP 7.49, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCCCCCC(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: PVKWYTWQEIDJOF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRHR expressed in CHOK1 cells assessed as reduction in luminescence signal by luciferase reporter gene assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 899.01, ALogP 6.65, HBA 10, HBD 4, PSA 168.17, QED 0.04
Compound (SMILES): CC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: XUKNZUJYUAFJQJ-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 247.12, ALogP -0.33, HBA 3, HBD 5, PSA 127.09, QED 0.42
Compound (SMILES): CCC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: BDBDLQIJTHDVGZ-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C
InChIKey: GJMNAFGEUJBOCE-MEQIQULJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR ligand binding domain expressed in african green monkey COS7 cells in presence of Dexamethasone by Gal4 hybrid assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.59, ALogP 5.43, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIKey: HFOYLHJEUBNVOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 318.49, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CN(C)CCC(=O)c1cccs1
InChIKey: JNMZUWJMJSKMON-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: Ki = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 183.28, ALogP 1.88, HBA 3, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LZXMNZWXKWSYMY-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.14, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1
InChIKey: GUTXMPQWQSOAIY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Danio rerio
UniProt: Q5XJA0
Assay: Inhibition of zebra fish recombinant TDP2 using alpha32P-cordycepin-3'-labeled TY19 as substrate after 15 mins by PAGE method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.52, ALogP 2.13, HBA 6, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc(O)cc1
InChIKey: DHOGINMHWHECDJ-ZROIWOOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 353.43, ALogP 3.89, HBA 6, HBD 2, PSA 74.58, QED 0.69
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1
InChIKey: SFZMBRAWNOHSKH-UVTDQMKNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 337.43, ALogP 4.19, HBA 5, HBD 1, PSA 54.35, QED 0.71
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase over-expressed in human SKBR3 cells
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): COc1c(CC(C)OC(=O)Oc2ccc(O)cc2)c2c3c(CC(C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin/GST-tagged TCF4 protein-protein interaction in human HCT-116 cells incubated for 24 hrs by immunoprecipitation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): O=P(O)(O)C(CNC1CCCCC1)P(=O)(O)O
InChIKey: OAHUDYBQKIUBMC-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 287.19, ALogP 0.59, HBA 3, HBD 5, PSA 127.09, QED 0.47
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCCCC(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: GSZYFWRBAIPBLW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRHR expressed in CHOK1 cells assessed as reduction in luminescence signal by luciferase reporter gene assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 870.96, ALogP 5.87, HBA 10, HBD 4, PSA 168.17, QED 0.05
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccccn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: VUXKBIPTULITAP-JGASHGPKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 491.68, ALogP 7.49, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIKey: DKSYSLOSBLCHEL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3I)nc2n(CCC)c1=O
InChIKey: BIQFKOQGLKBOLL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 609.86, ALogP 3.77, HBA 8, HBD 2, PSA 119.6, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3Br)nc2n(CCC)c1=O
InChIKey: OZJBIQHAUZPGLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 562.86, ALogP 3.93, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2
InChIKey: QBMVDXXIQASRIE-QGMBQPNBSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.53, ALogP 4.88, HBA 4, HBD 0, PSA 30.93, QED 0.7
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](CO)O[C@H]2S1
InChIKey: YRXPLJQBSXEGOW-LKDUVQOASA-N
Target: Endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Arthrobacter protophormiae
UniProt: Q9ZB22
Assay: Inhibition of Arthrobacter protophormiae endo-beta-N-acetylglucosaminidase after 5 mins by HPAEC-PED method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1678.53
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: KXBLZBZSMUAGFG-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): c1cc2c3c(ccc2o1)CCNCC3
InChIKey: BGHAWUGGSCZWBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 187.24, ALogP 2.12, HBA 2, HBD 1, PSA 25.17, QED 0.68
Compound (SMILES): c1cc2ccc3c(c2o1)CCNCC3
InChIKey: QDAAIWYKQLAISZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 187.24, ALogP 2.12, HBA 2, HBD 1, PSA 25.17, QED 0.68
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: YDBTWNSZSNEURJ-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C
InChIKey: LLJJDLHGZUOMQP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 3.65, HBA 5, HBD 2, PSA 79.36, QED 0.43
Compound (SMILES): COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIKey: YRKKJHJIWCRNCW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.49, ALogP 5.39, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(F)nc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: WIAJUDCSRLGLND-YYYGECPPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 509.67, ALogP 7.63, HBA 3, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N[C@H](C(=O)NCC#Cc2ccccc2)C(C)C)Cc2ccccc2)cc1
InChIKey: APSPIRFRZVFKQV-QLKFWGTOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRHR expressed in CHOK1 cells assessed as reduction in luminescence signal by luciferase reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 884.98, ALogP 6.12, HBA 10, HBD 4, PSA 168.17, QED 0.06
Compound (SMILES): CC(C)(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: XGRIOZQTBVXIFW-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(Cl)nc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: ZXJMWPCJDWIYMA-YYYGECPPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 526.12, ALogP 8.14, HBA 3, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): C=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OC)nc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: DBFBHJWYKIADNM-NRBIJVTISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 533.71, ALogP 7.66, HBA 4, HBD 0, PSA 56.26, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3Cl)nc2n(CCC)c1=O
InChIKey: DRXFCXKFCJEPGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.41, ALogP 3.82, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(-n2cccc2)cc1
InChIKey: KCZGWRZYJZGMQW-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4009 nM (pChEMBL 5.400000095367432)
Descriptors: MW 201.22, ALogP 2.1, HBA 2, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccn(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O
InChIKey: WZMQQVLYFLAEQW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.93, ALogP 2.86, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): O=C(O)CC(NC(=S)NCc1ccccc1)C(=O)O
InChIKey: XCKYOHLCMKRVFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.32, ALogP 0.58, HBA 3, HBD 4, PSA 98.66, QED 0.57
Compound (SMILES): CNc1ccc2c(c1Cl)CCNCC2
InChIKey: PNTVUHSRYAJNND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 210.71, ALogP 2.07, HBA 2, HBD 2, PSA 24.06, QED 0.74