lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2c(Cl)cccc2Cl)c(CC(=O)O)c1
InChIKey: ZDDWMWKQAQNCBL-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 310.18, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc2c(c1Cl)CCNCC2
InChIKey: MTMWXZLPOFILDB-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 211.69, ALogP 2.04, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](C[C@@H](C)[C@@H]4C(=O)C4CC4)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cn1
InChIKey: RAYOYPZHJJVWFU-VYRBCWFISA-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 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 521.7, ALogP 7.5, HBA 4, HBD 0, PSA 56.26, QED 0.41
Compound (SMILES): CC[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: OYBOQKAFOBLNKB-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 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.73, ALogP 7.89, HBA 4, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCC(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: RLFBLGBPLPVNPV-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 842.9, ALogP 5.09, HBA 10, HBD 4, PSA 168.17, QED 0.08
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: GKRNHZOOABIXOG-HKBQPEDESA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 856.93, ALogP 5.48, HBA 10, HBD 4, PSA 168.17, QED 0.07
Compound (SMILES): CC(C)CCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: JCWBMRZYUPOZQO-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 275.18, ALogP 0.3, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): O=C(O)c1ccc(-n2cccc2)cc1O
InChIKey: QRYBHHIRDQQZFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.2, ALogP 1.88, HBA 3, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(CC)n(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O
InChIKey: XXXANYFKSJKWQV-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 497.99, ALogP 3.42, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc5ccccc45)n3)nc2n(CCC)c1=O
InChIKey: FGNXIPSEQZXSOB-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 499.58, ALogP 3.67, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): CCOC(=O)N(Cc1ccccc1)C(C(=O)O)C(C(=O)O)N(Cc1ccccc1)C(=O)OCC
InChIKey: OXSPCEBYBRVEKY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.49, ALogP 3.21, HBA 6, HBD 2, PSA 133.68, QED 0.51
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C
InChIKey: IHTRDBGVCSXOFT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.41, ALogP 3.31, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1cc(/C=C2\S/C(=N/c3nc4ccccc4s3)NC2=O)ccc1O
InChIKey: NLWNNVRLHHHKAK-DHDCSXOGSA-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 383.45, ALogP 3.9, HBA 7, HBD 2, PSA 83.81, QED 0.67
Compound (SMILES): Clc1ccc2c(c1Cl)CCNCC2
InChIKey: WMCWIMZEYWNBOQ-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 216.11, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1c(Br)ccc2c1CCNCC2
InChIKey: UZBAJGXCQRSLND-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 = 10 nM (pChEMBL 8)
Descriptors: MW 260.56, ALogP 2.79, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cccc5ccccc35)C4=O)cc2)cc1
InChIKey: VHEXJIHEHHNFGH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis for enzyme-substrate complex
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 513.51, ALogP 6.36, HBA 5, HBD 1, PSA 100.98, QED 0.21
Compound (SMILES): C=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: AUWGCRAJBXNPNU-WWVPXYRRSA-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 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 503.69, ALogP 7.66, HBA 3, HBD 0, PSA 47.03, QED 0.39
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: GNODBUNPZSGARO-WWVPXYRRSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 505.7, ALogP 7.88, HBA 3, HBD 0, PSA 47.03, QED 0.42
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: TTWYHVRPZQCFJZ-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 491.68, ALogP 7.49, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(C)c(C)c4)n3)nc2n(CCC)c1=O
InChIKey: RDNMTICICNRNCM-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 477.57, ALogP 3.13, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(Cc4ccc(C(=O)O)cc4)C5=O)cc3C2=O)cc1
InChIKey: BYEKFMSLISYOPN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin-mediated FS3 hydrolysis in human MDA-MB-435 cells by amplex red protocol
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 588.53, ALogP 3.91, HBA 7, HBD 2, PSA 166.43, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)c(OC)c4)n3)nc2n(CCC)c1=O
InChIKey: OHISSJXAHGLZQC-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 509.57, ALogP 2.53, HBA 10, HBD 2, PSA 138.06, QED 0.33
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)C1CCCCC1
InChIKey: WUBOHJJGVDNDMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O
InChIKey: WEHRMOWTHNLCTD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.41, ALogP 2.98, HBA 5, HBD 3, PSA 141.08, QED 0.58
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: OASSLTKLNUAPCY-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: Ki = 316.6 nM (pChEMBL 6.5)
Descriptors: MW 310.31, ALogP 2.52, HBA 3, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: NTUHKTMOLKDMDP-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.26, ALogP 1.62, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1Cl)CCNCC2
InChIKey: NTEHDSZFCGIGOK-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 206.68, ALogP 1.9, HBA 2, HBD 1, PSA 35.82, QED 0.7
Compound (SMILES): Fc1ccc2c(c1Cl)CCNCC2
InChIKey: IURJRYKQHTZROT-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 199.66, ALogP 2.17, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): C=C1C[C@H](C[C@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-XIWIJHBMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)n3)nc2n(CCC)c1=O
InChIKey: NZJXENSTQVTKFD-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): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc(Cl)c4)n3)nc2n(CCC)c1=O
InChIKey: JFADLCAUAYZHSS-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 483.96, ALogP 3.17, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1Cl)CCNCC2
InChIKey: NDFYZOYUHRVRJQ-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 226.66, ALogP 1.94, HBA 3, HBD 1, PSA 55.17, QED 0.59
Compound (SMILES): CCc1cc2c(ccc3cnn(C[C@H](C)N)c32)o1
InChIKey: QLOOWOVVZLBYHU-VIFPVBQESA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 243.31, ALogP 2.69, HBA 4, HBD 1, PSA 56.98, QED 0.77
Compound (SMILES): CN1CCc2ccc([N+](=O)[O-])c(Cl)c2CC1
InChIKey: ROKNURNBPSXKMO-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 240.69, ALogP 2.28, HBA 3, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): CCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: QDLXIUDMSHZYCG-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 289.21, ALogP 0.84, HBA 3, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(F)cc2)cc1
InChIKey: PERMQNUWKOEGBE-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 320.34, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): COc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)O)cc1
InChIKey: BDTOGQQVLQOSBE-LFIBNONCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.38, ALogP 2.72, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(Br)cc2)cc1
InChIKey: JTFOMMOBIVAERG-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.25, ALogP 3.48, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(CC(C)C)cc4)n3)nc2n(CCC)c1=O
InChIKey: QNRJWRGZUOPNFH-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 505.62, ALogP 3.72, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc(OC)c4)n3)nc2n(CCC)c1=O
InChIKey: CDLKMMYSYFAWGP-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 479.54, ALogP 2.53, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: KPXBFDNDBXNEAQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.38, ALogP 2.41, HBA 5, HBD 2, PSA 113.01, QED 0.75
Compound (SMILES): Nc1cccc2c(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c[nH]c12
InChIKey: XFZUDWXLTJPSDK-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.42, ALogP 3.27, HBA 5, HBD 3, PSA 117.57, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c[nH]c3ccccc23)cc1
InChIKey: WKTKZNZWBRSPNY-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 406.39, ALogP 3.69, HBA 4, HBD 2, PSA 93.77, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3c([N+](=O)[O-])cccc23)cc1
InChIKey: DKVMUSUBWRUPMT-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 453.4, ALogP 3.59, HBA 6, HBD 2, PSA 134.69, QED 0.46
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc(O)cc1
InChIKey: RFMSDYROYWEHJQ-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 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 353.43, ALogP 3.89, HBA 6, HBD 2, PSA 74.58, QED 0.69
Compound (SMILES): Oc1cc(Cc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: LUMKUDPYQGEIPU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 345.23, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): Oc1cc(CCc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: SOSAEWQXZFTNAQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.25, ALogP 6.28, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccccc1
InChIKey: FPPRURXLCRCENB-UVTDQMKNSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.43, ALogP 4.19, HBA 5, HBD 1, PSA 54.35, QED 0.71
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)cc(S(=O)(=O)O)cc2c1
InChIKey: HUCRMWBRQRSUCH-QURGRASLSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human GST-tagged PRMT1-mediated arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-20) and [14C]-AdoMet by scintillation counting
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 650.6, ALogP 2.51, HBA 13, HBD 7, PSA 302.89, QED 0.12
Compound (SMILES): CCc1cccc(C)c1Nc1ccccc1CC(=O)O
InChIKey: HRUUWDCTZIYNKL-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 269.34, ALogP 3.93, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): C=C1C[C@@H](C[C@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-IBPQAKBISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: YDYMUJPNPOBLGS-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 275.18, ALogP 0.45, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-GHLZQXTLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1,25-(OH)2D3 from rat recombinant His-tagged VDR ligand-binding domain expressed in Escherichia coli BL21
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccccc2)cc1
InChIKey: SGXOPFUROYPPEL-RVDMUPIBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.35, ALogP 2.72, HBA 3, HBD 1, PSA 71.44, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)cc4)n3)nc2n(CCC)c1=O
InChIKey: UIRMUYGXRHNCMU-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 479.54, ALogP 2.53, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(N(C)C)cc4)n3)nc2n(CCC)c1=O
InChIKey: HIHHHISHXKXUFY-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 492.58, ALogP 2.58, HBA 9, HBD 2, PSA 122.84, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: NBBMIJGROOZDFJ-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 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 453.4, ALogP 3.59, HBA 6, HBD 2, PSA 134.69, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3ccc(C(=O)O)cc23)cc1
InChIKey: HLYJTUSOTOYTMX-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 452.41, ALogP 3.38, HBA 5, HBD 3, PSA 128.85, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)oc3c(c2c1)C(C)CC3=O
InChIKey: WCUQVKQCPDVPRC-UHFFFAOYSA-N
Target: DNA polymerase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBT6
Assay: Inhibition of human DNA polymerase kappa
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 260.24, ALogP 2.2, HBA 5, HBD 1, PSA 76.74, QED 0.85
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCOCC2)C1
InChIKey: FQUOGEWRQYVMRQ-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.58, ALogP 4.77, HBA 7, HBD 1, PSA 81.57, QED 0.4
Compound (SMILES): COc1cc(O)c2c(c1)C1(OC2=O)C(C)=CC(=O)C1O
InChIKey: ISNKGHIHBITAEG-UHFFFAOYSA-N
Target: DNA polymerase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBT6
Assay: Inhibition of human DNA polymerase kappa
Measurement: IC50 = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 276.24, ALogP 0.66, HBA 6, HBD 2, PSA 93.06, QED 0.73
Compound (SMILES): C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C)C(=O)C1CC1
InChIKey: CLOUGBAXWNVTJH-OIPVWHMQSA-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 491.68, ALogP 7.63, HBA 3, HBD 0, PSA 47.03, QED 0.44
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: PNRHTNSMLZUVQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.54, ALogP 3.62, HBA 7, HBD 1, PSA 93.95, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@]4(C)[C@@H](C(=O)C5CC5)CC[C@H]4[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cn1
InChIKey: CBAXMWATMDOQLY-MIPTWNPFSA-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 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 507.67, ALogP 7.25, HBA 4, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(I)cc4)n3)nc2n(CCC)c1=O
InChIKey: BDKKTEUTBKNFAA-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 575.41, ALogP 3.12, HBA 8, HBD 2, PSA 119.6, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(C)cc4)n3)nc2n(CCC)c1=O
InChIKey: HYSGDBKSYQEKTM-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 463.54, ALogP 2.83, HBA 8, HBD 2, PSA 119.6, QED 0.42
Compound (SMILES): Nc1ccc2c(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c[nH]c2c1
InChIKey: NWCCEPXMALICKQ-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.42, ALogP 3.27, HBA 5, HBD 3, PSA 117.57, QED 0.56
Compound (SMILES): COc1cccc2[nH]cc(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: TTZOLICNMMLGGH-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.43, ALogP 3.69, HBA 5, HBD 2, PSA 100.78, QED 0.65
Compound (SMILES): Oc1cc(CC2CCCCC2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: AUJNRGORQMIJCP-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.27, ALogP 6.61, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCCCC2)C1
InChIKey: BPDMUPHEAYZMGQ-PSWAGMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 474.61, ALogP 5.93, HBA 6, HBD 1, PSA 72.34, QED 0.35
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCSCC2)C1
InChIKey: WVDATIVEQWYJIH-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 492.65, ALogP 5.49, HBA 7, HBD 1, PSA 72.34, QED 0.36
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(F)cccc1C(F)(F)F
InChIKey: SIAFJTBGBYQTME-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 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.25, ALogP 4.22, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1C(F)(F)F
InChIKey: ZIDKZLBDQFHPQK-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 329.71, ALogP 4.73, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)C1CC1
InChIKey: NVYBWXHWNQURJF-JOJROWHISA-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 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 477.65, ALogP 7.24, HBA 3, HBD 0, PSA 47.03, QED 0.47
Compound (SMILES): CCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HFKAJGBERMPCOS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Br)cc4)n3)nc2n(CCC)c1=O
InChIKey: DWNAYFOOQMIPLG-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 528.41, ALogP 3.28, HBA 8, HBD 2, PSA 119.6, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O
InChIKey: LEFONFHFOHMHTQ-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 483.96, ALogP 3.17, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): Cc1[nH]c2cc(Cl)ccc2c1C1CC(C(F)(F)F)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: GOTJJVYMGLJGDI-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.88, ALogP 4.65, HBA 4, HBD 2, PSA 91.55, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)CC1
InChIKey: IPTSLCJIXLAWGA-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 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 503.56, ALogP 1.97, HBA 8, HBD 1, PSA 101.8, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc([N+](=O)[O-])ccc23)cc1
InChIKey: HQFMQWRLYXYQNZ-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 453.4, ALogP 3.59, HBA 6, HBD 2, PSA 134.69, QED 0.46
Compound (SMILES): COc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: CSSFLQDIZXHZCC-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 = 32.36 nM (pChEMBL 7.489999771118164)
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(OC(C)(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: FENZVXYTZBQCNH-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 501.59, ALogP 2.74, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNC(=N)N)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: NNHMDUJPRLMUTO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.71, ALogP 5.55, HBA 3, HBD 4, PSA 104.14, QED 0.3
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCCC2)C1
InChIKey: FIGFBANSNZERLU-ZRZAMGCNSA-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 5.54, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: DKHGMERMDICWDU-GHDNBGIDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 444.66, ALogP 8.92, HBA 2, HBD 0, PSA 34.14, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: LEZHMWZXDXZKEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.52, ALogP 2.09, HBA 5, HBD 2, PSA 112.65, QED 0.74
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(F)cc4)n3)nc2n(CCC)c1=O
InChIKey: FRLOHWYBGKSARL-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 467.51, ALogP 2.66, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccccc4)n3)nc2n(CCC)c1=O
InChIKey: AYVZYCMCVGEXBA-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 449.52, ALogP 2.52, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): N#Cc1ccc2c(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c[nH]c2c1
InChIKey: ZBPAMZHJZRFIDC-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): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(O)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: SJGDZSBNMDQWIZ-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 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.53, ALogP 1.67, HBA 8, HBD 2, PSA 112.8, QED 0.44
Compound (SMILES): Nc1cccc2[nH]cc(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: SQXDTRVNXAYNGU-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 423.42, ALogP 3.27, HBA 5, HBD 3, PSA 117.57, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ncccn5)CC4)cc3)cc2n(C)c1=O
InChIKey: OQBCAYIGBJHTLB-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 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 475.51, ALogP 0.75, HBA 9, HBD 1, PSA 118.35, QED 0.45
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: VXBBOGZPJCZHFS-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 487.56, ALogP 2.35, HBA 7, HBD 1, PSA 92.57, QED 0.47
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCC2)C1
InChIKey: VVATYHJETCAAEJ-SZPZYZBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.56, ALogP 5.15, HBA 6, HBD 1, PSA 72.34, QED 0.41
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(F)cccc1F
InChIKey: KHNKXTYWNSVJPN-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 263.24, ALogP 3.34, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CN(C)[C@H]1C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: FJFLEPJNZGVFDM-OYRHEFFESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 434.55, ALogP 5, HBA 6, HBD 1, PSA 72.34, QED 0.43
Compound (SMILES): CCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: YFFJUBPLIKXHAO-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 247.12, ALogP -0.33, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N2CCC(C(=O)NCC#Cc3ccccc3)CC2)Cc2ccccc2)cc1
InChIKey: BJZYOOMSBNWZAU-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 897, ALogP 6.22, HBA 10, HBD 3, PSA 159.38, QED 0.08
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)C1CC1
InChIKey: JBNQXRACQBYPQU-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 HEK293 cells
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 359.39, ALogP 3.89, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-AZRXGHRDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIKey: NACCHUCYJDPJBJ-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 HEK293 cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 361.4, ALogP 4.28, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIKey: VSEANJMMULLJNQ-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 HEK293 cells
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.46, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: GMFUAXNHEQYTAU-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 HEK293 cells
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 291.31, ALogP 3.12, HBA 5, HBD 1, PSA 70.26, QED 0.79
Compound (SMILES): CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChIKey: CXKWCBBOMKCUKX-UHFFFAOYSA-M
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human glutathione reductase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: IOKHPPHEUBRUBT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 371.48, ALogP 4.12, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: JRAUGJQOFHLBMH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4c(C)noc4C)c4ccccc43)CC2)C(C)C)c1
InChIKey: DNWBVIHRXCWTCQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 546.71, ALogP 5.9, HBA 8, HBD 0, PSA 74.66, QED 0.25
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cc(C)on4)c4ccccc43)CC2)C(C)C)c1
InChIKey: IDLRMEJDJHCABK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 532.69, ALogP 5.6, HBA 8, HBD 0, PSA 74.66, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCCC3)C2=O)c1
InChIKey: STXYGGMUUHCKOP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 518.66, ALogP 6.14, HBA 4, HBD 1, PSA 90.03, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: ZRTOSCLSAJLFLV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 588.67, ALogP 5.18, HBA 7, HBD 2, PSA 148.92, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N(CC(=O)N3CCCC3)c3ccccc3N(C3CCCCCC3)C2=O)c1
InChIKey: RSSCBKHOJPGYIW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 531.66, ALogP 5.15, HBA 4, HBD 1, PSA 93.27, QED 0.52
Compound (SMILES): O=C(CN1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: SMBUONWXTIILJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 541.56, ALogP 4.15, HBA 5, HBD 2, PSA 130.57, QED 0.46
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)C1CCCC1
InChIKey: HAYHNFCAHWXBMY-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 HEK293 cells
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.44, ALogP 4.67, HBA 5, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): CCC(CC)C(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: GIBHMVZSUVKWMF-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 HEK293 cells
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.46, ALogP 5.06, HBA 4, HBD 1, PSA 78.67, QED 0.66
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](C)N1
InChIKey: CIHXORKSOUAJQJ-DCAQKATOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP -0.19, HBA 4, HBD 1, PSA 76.44, QED 0.72
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(C)=O)n1
InChIKey: PGBDIVHQIBRHKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 526.01, ALogP 4.15, HBA 8, HBD 0, PSA 108.1, QED 0.32