lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 310.31, ALogP 2.52, HBA 3, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): N#Cc1ccc(Oc2ccc(Cc3ccncc3)cc2O)c(Cl)c1
InChIKey: KAOPBNQDJXXGHP-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 336.78, ALogP 4.7, HBA 4, HBD 1, PSA 66.14, QED 0.75
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](CO)O[C@H]2S1
InChIKey: KKDNACMRNFMINZ-MSKDZHJNSA-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 381.4, ALogP -3.22, HBA 11, HBD 6, PSA 161.43, QED 0.29
Compound (SMILES): Oc1cc(Cc2ccccn2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: AOVDSWPGWPRTSR-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.21, ALogP 5.48, HBA 3, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): Oc1cc(Cc2cccnc2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: WAXFANKFAQHYIV-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 346.21, ALogP 5.48, HBA 3, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): CCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: NTUHKTMOLKDMDP-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 317.26, ALogP 1.62, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)ccc(=O)n3c2CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc2ccccc2C#CCNC(=O)[C@H](C)NC(=O)CNC(=O)CN(Cc2ccccc2)Cc2c(-c3ccc(NC(=O)NCC)cc3)nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n23)Cc2ccccc2)cc1
InChIKey: YRCCZOPHUQHRKI-ATMVKLMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1620.74
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N2CCC[C@H]2C(=O)NCC#Cc2cccc(C#CCNC(=O)[C@@H]3CCCN3C(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)c2)Cc2ccccc2)cc1
InChIKey: CMOZBJDABDMSPG-KAUZTFBMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1687.82
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCCCCCC(=O)NCC#Cc2ccc(C#CCNC(=O)CCCCCNC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)cc2)Cc2ccccc2)cc1
InChIKey: ZBWRLIPJMQHEOJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1719.91
Compound (SMILES): N#Cc1ccc2c(c1Cl)CCNCC2
InChIKey: NTEHDSZFCGIGOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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), 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 = 5 nM (pChEMBL 8.300000190734863)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.96, ALogP 3.17, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): O=C(O)c1cc2c3cc(-n4cnnc4)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: CVQAHSMQXIWVLD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.69, ALogP 1.11, HBA 7, HBD 2, PSA 118.17, QED 0.57
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3ccncc3)cc2O)c(Cl)c1
InChIKey: XNNKBVIHPSHNHS-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.75, ALogP 4.77, HBA 4, HBD 1, PSA 66.14, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\S/C(=N/c3nc4ccccc4s3)NC2=O)cc1
InChIKey: CAFFLYYBQBVROH-GDNBJRDFSA-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 367.46, ALogP 4.2, HBA 6, HBD 1, PSA 63.58, QED 0.7
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3ccccn3)cc2O)c(Cl)c1
InChIKey: CSJXWYZNRAVKKT-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.75, ALogP 4.77, HBA 4, HBD 1, PSA 66.14, QED 0.75
Compound (SMILES): Oc1cc(-c2cccnc2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: QZPFPIZULRKVFH-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 332.19, ALogP 5.55, HBA 3, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1Cl)CCNCC2
InChIKey: NDFYZOYUHRVRJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 240.69, ALogP 2.28, HBA 3, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCCCCCC(=O)NCC#Cc2cccc(C#CCNC(=O)CCCCCNC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)c2)Cc2ccccc2)cc1
InChIKey: LWAQPXNDCUXTJB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1719.91
Compound (SMILES): CCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: QDLXIUDMSHZYCG-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
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: 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 = 562.3 nM (pChEMBL 6.25)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c[nH]c3ccccc23)cc1
InChIKey: WKTKZNZWBRSPNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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): CC1=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)OC(=O)N1c1ccc(C)cc1
InChIKey: FMLLIDIVMXLEHB-FMQUCBEESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 373.41, ALogP 4.53, HBA 4, HBD 0, PSA 62.21, QED 0.73
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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): CC1=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)OC(=O)N1c1ccccc1
InChIKey: IWVIAQATQSFURE-VHEBQXMUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.39, ALogP 4.22, HBA 4, HBD 0, PSA 62.21, QED 0.75
Compound (SMILES): Oc1cc(CCCc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: MJRPBNSOVIMDHN-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 373.28, ALogP 6.67, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc(O)cc1
InChIKey: RFMSDYROYWEHJQ-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
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 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.25, ALogP 6.28, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)NCc3nccs3)c2=O)c1F
InChIKey: SHSXQSNMXRKMPX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.57, ALogP 4.09, HBA 8, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccccc1
InChIKey: FPPRURXLCRCENB-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 His6x-tagged PRMT1-mediated protein arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-20) and [14C]-SAM by scintillation counting
Measurement: IC50 = 72100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 650.6, ALogP 2.51, HBA 13, HBD 7, PSA 302.89, QED 0.12
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCCCC(=O)NCC#Cc2cccc(C#CCNC(=O)CCCNC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)c2)Cc2ccccc2)cc1
InChIKey: BWMDXHZKJIOZDL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1663.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCCCC(=O)NCC#Cc2ccc(C#CCNC(=O)CCCNC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)cc2)Cc2ccccc2)cc1
InChIKey: WNNUPKZNYZLGLI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1663.8
Compound (SMILES): CCc1cccc(C)c1Nc1ccccc1CC(=O)O
InChIKey: HRUUWDCTZIYNKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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), 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 = 5 nM (pChEMBL 8.300000190734863)
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 diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
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), Homo sapiens
UniProt: P11473
Assay: Inhibition of transactivation of human VDR in COS7 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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): 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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): Cc1ccc(-c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2)cc1
InChIKey: MJKDRJABBJYCNP-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.23, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2)c1
InChIKey: GFJKNHKOZLFIJW-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.23, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.59
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: LFNMTUYVBXAAKI-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.19, ALogP 6.3, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): COc1cc(O)c2c(=O)oc3c(c2c1)C(C)CC3=O
InChIKey: WCUQVKQCPDVPRC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 276.24, ALogP 0.66, HBA 6, HBD 2, PSA 93.06, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N[C@H](C(=O)NCC#Cc2cccc(C#CCNC(=O)[C@@H](NC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)C(C)C)c2)C(C)C)Cc2ccccc2)cc1
InChIKey: UGPPSVMOASBBPU-LKVPSEKJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1691.86
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIKey: BQHRYCHZLWAAIW-BNIHCRAJSA-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 relative to Org 31710
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 445.65, ALogP 6.3, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCCC4=O)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: QYGMXYALPBPWHP-HMWAHOBHSA-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 relative to Org 31710
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.63, ALogP 6.39, HBA 3, HBD 0, PSA 37.38, QED 0.53
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: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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): COc1cccc2[nH]cc(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: TTZOLICNMMLGGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.43, ALogP 3.69, HBA 5, HBD 2, PSA 100.78, QED 0.65
Compound (SMILES): COc1ccc(CN2CC3CC(c4ccc(N(C)C)c5ccccc45)N4C(=O)N(CCN5CCOCC5)C(=O)C34C2)cc1NC(C)=O
InChIKey: PTDRBZFOIGWLQB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 640.79, ALogP 3.78, HBA 8, HBD 1, PSA 97.9, QED 0.35
Compound (SMILES): Oc1cc(CC2CCCCC2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: AUJNRGORQMIJCP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.27, ALogP 6.61, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): Cc1ccccc1-c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: VDWAWADVXJMBAA-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 345.23, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.59
Compound (SMILES): Cc1ccccc1-c1ccc(Oc2ccc(C#N)cc2Cl)c(O)c1
InChIKey: UELZHMTYGHATAK-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.79, ALogP 5.69, HBA 3, HBD 1, PSA 53.25, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCc1ccc(/N=N/c2ccc(C(=O)NCC(=O)N[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O)cc2)cc1)[C@H](C)O
InChIKey: FHOWHNCKJDDULN-LAYIWEIDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding affinity to Syk tSH2 domain by SPR binding assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1511.44
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCCCC2)C1
InChIKey: BPDMUPHEAYZMGQ-PSWAGMNNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.71, ALogP 4.73, HBA 2, HBD 2, PSA 49.33, QED 0.85
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#Cc2cccc(C#CCNC(=O)[C@H](C)NC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)c2)Cc2ccccc2)cc1
InChIKey: ABRSXEGOPVFFGV-ATMVKLMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1635.75
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: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
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 synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)ccc(=O)n3c2CN(CC(=O)NCC(=O)NCC#Cc2ccccc2C#CCNC(=O)CNC(=O)CN(Cc2ccccc2)Cc2c(-c3ccc(NC(=O)NCC)cc3)nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n23)Cc2ccccc2)cc1
InChIKey: PGWZMAYZGKGUJS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1535.63
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 501.59, ALogP 2.74, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): CCC(C)Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: LHFFQFRAOUEGEB-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.24, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.72
Compound (SMILES): CC(C)CCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: CODNLKSZUDXSLW-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.24, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.72
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), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.71, ALogP 5.55, HBA 3, HBD 4, PSA 104.14, QED 0.3
Compound (SMILES): CC(C)Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: ZPZSZEVICIKUBD-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 311.21, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCCC2)C1
InChIKey: FIGFBANSNZERLU-ZRZAMGCNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.59, ALogP 5.54, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCC(=O)NCC#Cc2cccc(C#CCNC(=O)CNC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)c2)Cc2ccccc2)cc1
InChIKey: XCPCVDKEALVPNS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1607.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N[C@H](C(=O)NCC#Cc2ccc(C#CCNC(=O)[C@@H](NC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)C(C)C)cc2)C(C)C)Cc2ccccc2)cc1
InChIKey: LQJKJQQCRSRRLW-LKVPSEKJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1691.86
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 449.52, ALogP 2.52, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): O=C(O)CCCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: WXAXXAMDSKKHPY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.29, ALogP 1.63, HBA 4, HBD 2, PSA 111.98, QED 0.58
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 487.56, ALogP 2.35, HBA 7, HBD 1, PSA 92.57, QED 0.47
Compound (SMILES): CCCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: ILBQDZVPNAVUMD-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.18, ALogP 5.44, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CCCCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: YJSDMDYNCMZAED-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.21, ALogP 5.83, HBA 2, HBD 1, PSA 29.46, QED 0.75
Compound (SMILES): CCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: UUSUFMSMUYHSBH-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.15, ALogP 5.05, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCC2)C1
InChIKey: VVATYHJETCAAEJ-SZPZYZBQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G formation preincubated for 3 mins before 2-AG substrate addition measured after 30 seconds by LC-MS-MS method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
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 diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 897, ALogP 6.22, HBA 10, HBD 3, PSA 159.38, QED 0.08
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)ccc(=O)n3c2CN(CC(=O)NCC(=O)N2CCC(C(=O)NCC#Cc3ccccc3C#CCNC(=O)C3CCN(C(=O)CN(Cc4ccccc4)Cc4c(-c5ccc(NC(=O)NCC)cc5)nc5n(Cc6c(F)cccc6F)cc(C(=O)OCC)c(=O)n45)CC3)CC2)Cc2ccccc2)cc1
InChIKey: MBSBPEBCIHHVMH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1700.87
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)C1CC1
InChIKey: JBNQXRACQBYPQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.39, ALogP 3.89, HBA 5, HBD 1, PSA 73.34, QED 0.77