lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: GDFRODAXFYJBKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.93, ALogP 4.52, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-RISCZKNCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: LWJQJBOPDYTMKC-KLNDKWMUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 516.59, ALogP 2.97, HBA 8, HBD 3, PSA 104.39, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIKey: CKMFTSBBYPXJFT-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0359 nM (pChEMBL 10.4399995803833)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by high throughput fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: HLJCVRXGZMOFDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Binding affinity to recombinant Leishmania major NMT assessed as inhibition constant
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 523.48, ALogP 5.43, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
InChIKey: LNIRXDCIYOBRPL-CYBMUJFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 311.73, ALogP 0.43, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2ccccc2)N1
InChIKey: KDEHHSHGVKUYEZ-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 383.79, ALogP 2.55, HBA 4, HBD 3, PSA 100.44, QED 0.6
Compound (SMILES): Cc1cccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: WIKRDIGSYVQGTH-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 398.81, ALogP 2.25, HBA 5, HBD 3, PSA 113.33, QED 0.58
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: SZDCEHDWAAZEPH-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: UTDWHKHTQVYLAL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.94, ALogP 6.21, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VDSMZEJGVOMCGQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant ERBB2 using poly(Glu,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZZZMLSGWZAFWHA-QKDCVEJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.42, ALogP 5.06, HBA 2, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): O=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JLVUZSRCFYVLQG-ZSOGYDGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 436.4, ALogP 5.2, HBA 2, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZURQJVZWXQJVGJ-ZSOGYDGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.86, ALogP 5.71, HBA 2, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: QTEQNMQSANNRQL-QKDCVEJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 496.51, ALogP 4.46, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): O=C(O)c1cnccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JZWRBLGQVCTHKC-ZSOGYDGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1
InChIKey: KGAYRJHUIIQQLX-QKDCVEJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.43, ALogP 4.76, HBA 3, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): O=C(O)c1cnncc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: OAIRCWVKNKXXQY-XYYAHUGASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.39, ALogP 3.85, HBA 4, HBD 2, PSA 95.42, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: DVWXXJHSHNVODR-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 420.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: BCGUKCVQRODEEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.45, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIKey: GKKFBOARESVMBW-VWLOTQADSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.45, ALogP 3.36, HBA 7, HBD 1, PSA 91.85, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl
InChIKey: GATYYZKXXCNCED-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.94, ALogP 4.9, HBA 7, HBD 1, PSA 97.92, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)O)CC4)no2)cc1C#N
InChIKey: ZMLPTFHGLRILHZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.53, ALogP 4.33, HBA 7, HBD 1, PSA 112.48, QED 0.53
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-RISCZKNCSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by high throughput fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
InChIKey: LNIRXDCIYOBRPL-CYBMUJFWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.73, ALogP 0.43, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2ccccc2)N1
InChIKey: KDEHHSHGVKUYEZ-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.79, ALogP 2.55, HBA 4, HBD 3, PSA 100.44, QED 0.6
Compound (SMILES): Cc1cccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: WIKRDIGSYVQGTH-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.81, ALogP 2.25, HBA 5, HBD 3, PSA 113.33, QED 0.58
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP7 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: SZDCEHDWAAZEPH-KRWDZBQOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells assessed as reduction in dopamine-induced response by [35S]GTPgammaS binding assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: UTDWHKHTQVYLAL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-bid from human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.94, ALogP 6.21, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human recombinant EPHB4 using poly(Glu,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity at mouse S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity at mouse S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIKey: GKKFBOARESVMBW-VWLOTQADSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.45, ALogP 3.36, HBA 7, HBD 1, PSA 91.85, QED 0.46
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: GDFRODAXFYJBKQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.93, ALogP 4.52, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-RISCZKNCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by high throughput fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
InChIKey: LNIRXDCIYOBRPL-CYBMUJFWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 311.73, ALogP 0.43, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2ccccc2)N1
InChIKey: KDEHHSHGVKUYEZ-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.79, ALogP 2.55, HBA 4, HBD 3, PSA 100.44, QED 0.6
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor (unknown origin) expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using poly(Glu,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: BCGUKCVQRODEEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.45, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-RISCZKNCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonist activity at 5HT2A receptor in rat aortic rings assessed as reduction in 5-HT-induced contraction
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: Agonist activity at GR in mouse RAW cells assessed as suppression of TNF-alpha-induced IL-6 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine-1-phosphate receptor 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: W5VNF7
Assay: Agonist activity at dog S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine-1-phosphate receptor 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: W5VNF7
Assay: Agonist activity at dog S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: GDFRODAXFYJBKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.93, ALogP 4.52, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12
InChIKey: UPBRYBJZTWHUQK-RISCZKNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 2, PSA 72.42, QED 0.9
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell based electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using b-CTF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay in presence of EC20 of GLP1
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: BCGUKCVQRODEEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.45, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.48