lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: ZQPHLZSMHOLSCJ-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 591.8, ALogP 4.01, HBA 6, HBD 5, PSA 122.8, QED 0.23
Compound (SMILES): Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21
InChIKey: YSBGRVXJEMSEQY-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.6, ALogP 4.96, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): Cn1c(CCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21
InChIKey: SZNRFIIJAQIFOJ-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.56, ALogP 4.8, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): CC(C)c1c(-c2nnc(CN3CCOCC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: ICDAWOZFLPKTNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 538.56, ALogP 3.65, HBA 10, HBD 2, PSA 122.71, QED 0.35
Compound (SMILES): Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)n(C)c2c1
InChIKey: JZSGEBZWCDLOLH-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 473.6, ALogP 4.39, HBA 6, HBD 1, PSA 72.16, QED 0.42
Compound (SMILES): CC(C)c1c(-c2nnc(CN(C)C)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: QUDYLAAVITVNRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.52, ALogP 3.88, HBA 9, HBD 2, PSA 113.48, QED 0.38
Compound (SMILES): CNCc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: VMQFSSFLJLPVQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.5, ALogP 3.54, HBA 9, HBD 3, PSA 122.27, QED 0.35
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XEIMWXWXYYOFBI-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.9, ALogP 0.73, HBA 9, HBD 3, PSA 116.4, QED 0.62
Compound (SMILES): COCCNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
InChIKey: RVTJZQUAYIGBBT-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.89, ALogP -0.04, HBA 10, HBD 3, PSA 125.63, QED 0.44
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IFLWEYGOFJRTEI-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.88, ALogP 0.48, HBA 9, HBD 3, PSA 116.4, QED 0.64
Compound (SMILES): COc1ccccc1CN1Cc2c([nH]c3cc(-c4ccco4)nn3c2=O)C1=O
InChIKey: SJFSTAPQOMYERB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 376.37, ALogP 2.45, HBA 6, HBD 1, PSA 92.84, QED 0.59
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: GYCOCSHXBFMYGU-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.41, ALogP 1.04, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): COc1cccc(CN2Cc3c([nH]c4cc(-c5ccco5)nn4c3=O)C2=O)c1
InChIKey: WAIBKSAXYURYIA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.37, ALogP 2.45, HBA 6, HBD 1, PSA 92.84, QED 0.59
Compound (SMILES): CC(C)N(C(=O)[C@@]1(c2ccccc2)CC1CN)C(C)C
InChIKey: YNXFZOVYRWOMIR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): NCC1C[C@@]1(C(=O)N1CCCC1)c1ccccc1
InChIKey: WDLBUKLHPSKQTF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 244.34, ALogP 1.53, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CS(=O)(=O)N(CC(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HSRYNFLYAOMHLV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 1.75, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCN(C(=O)C1(c2ccccc2)CC1CN)c1ccccc1
InChIKey: MHSMLXPGKSUMMH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 294.4, ALogP 2.96, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1(c2ccccc2)CC1CN
InChIKey: MMSNYIQZTXLKBV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.43, ALogP 2.95, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)n(C)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: FIFKTYKQSRZGGI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.79, ALogP 3.3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCC1CCCC1
InChIKey: NXELRJXDBIVZKB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.5, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): C1=C(c2ccc(CCN3CCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: IZMCDSYPUGPXLN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 358.53, ALogP 4.47, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)OCc1ccccc1
InChIKey: FENWUBFUYAITMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.36, ALogP 4.81, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)n(CC(=O)c1ccc(Cl)cc1)c(=N)n2C
InChIKey: RTHAJCQKJWJFFZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.79, ALogP 3.3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1
InChIKey: RRUPAPKNLGSWQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCC2)C1
InChIKey: JUBJYIBDDUCCTO-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.62, ALogP 4.13, HBA 5, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1
InChIKey: WHPAIRPZLHBOIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.88, ALogP 4.64, HBA 7, HBD 1, PSA 98.02, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)N(Cc1ccc2c(c1)Cc1ccccc1-2)C[C@H](O)C(=O)O
InChIKey: LDTBYYZCQGQWMK-NSOVKSMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.57, ALogP 4.06, HBA 4, HBD 4, PSA 127.17, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C)C2)cc1
InChIKey: PYLUBHUVEXFGDV-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 453.54, ALogP 4.06, HBA 5, HBD 0, PSA 64.43, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1
InChIKey: SFYBQIGNEKPAAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.47, ALogP 4.04, HBA 7, HBD 1, PSA 95.07, QED 0.51
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)N(CC1CCCCC1)C[C@H](O)C(=O)O
InChIKey: WVGVQGCZMUWLPL-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 408.45, ALogP 1.43, HBA 5, HBD 5, PSA 147.4, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cn1
InChIKey: UMHTZJUUNMTPGL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 574.7, ALogP 6.11, HBA 5, HBD 0, PSA 68.09, QED 0.29
Compound (SMILES): O=S(=O)(N1CCOCC1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: LWLOXIZZADWPKT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.61, ALogP 3.6, HBA 5, HBD 0, PSA 67.67, QED 0.51
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2)c1
InChIKey: HVFZUMJBEDTECP-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 550.74, ALogP 3.81, HBA 6, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: NFJZOPIVPQPDRI-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 578.75, ALogP 3.73, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-n1cccc1)n2C
InChIKey: YUVVLHJTSJCFEC-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 473.6, ALogP 4.39, HBA 6, HBD 1, PSA 72.16, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2o1
InChIKey: VMDXFVNMXKYFKW-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.53, ALogP 4.34, HBA 6, HBD 1, PSA 80.37, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)nc2c1
InChIKey: BGQITKZOLNRSMS-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.58, ALogP 4.38, HBA 5, HBD 2, PSA 83.02, QED 0.42
Compound (SMILES): COC(=O)c1cc2c(CCc3ccccc3)c(C(=O)NC3CCCCC3)[nH]c2cc1C
InChIKey: OGRLWZSAUWCART-UHFFFAOYSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Antagonist activity at human Dvl1 assessed as inhibition of interaction between Dvl1 PDZ domain and Fz7 PDZ domain by alphaScreen assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 418.54, ALogP 5.11, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): CC(C)c1c(-c2nnc(CN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: OEVUJPKCJVZWJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.47, ALogP 3.28, HBA 9, HBD 3, PSA 136.26, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C(=O)O)c(CCc1ccccc1)c(C(=O)NC1CCCCC1)n2C
InChIKey: HKZUUSRWLZOCQK-UHFFFAOYSA-N
Target: Segment polarity protein dishevelled homolog DVL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14640
Assay: Antagonist activity at human Dvl1 assessed as inhibition of interaction between Dvl1 PDZ domain and Fz7 PDZ domain by alphaScreen assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 418.54, ALogP 5.03, HBA 3, HBD 2, PSA 71.33, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XPEWVBVWYFBCIW-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 386.87, ALogP -0.03, HBA 9, HBD 2, PSA 107.61, QED 0.71
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal brush border membrane maltase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RMIMJVOBTNOQRS-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 483.38, ALogP 2.17, HBA 9, HBD 3, PSA 116.4, QED 0.47
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: QACVUZSNPPKTCI-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 527.83, ALogP 2.28, HBA 9, HBD 3, PSA 116.4, QED 0.43
Compound (SMILES): COc1ccc(CN2Cc3c([nH]c4cc(-c5ccco5)nn4c3=O)C2=O)cc1
InChIKey: BIISLOJDLJXIGT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.37, ALogP 2.45, HBA 6, HBD 1, PSA 92.84, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YYYKFLFKBXAYNZ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.93, ALogP 1.65, HBA 9, HBD 3, PSA 116.4, QED 0.49
Compound (SMILES): COc1ccc(C#Cc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: RRHRZNYTQKIVLU-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.44, ALogP 0.73, HBA 6, HBD 3, PSA 116.17, QED 0.37
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: MTGNXLIVWGHNAC-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.86, ALogP 1.37, HBA 5, HBD 3, PSA 106.94, QED 0.39
Compound (SMILES): CCN(CCOC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: RLOLTHVCQCDNSF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.38, ALogP 1.4, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCC(C)C
InChIKey: QPWPMQLSJRESDN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cn1c(=N)n(CC(O)c2ccc(Br)cc2)c2ccccc21
InChIKey: PGRVNFHUCCNPTH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.23, ALogP 2.96, HBA 4, HBD 2, PSA 53.94, QED 0.75
Compound (SMILES): CN(C)CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: XVEDKZVZEARJTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 346.52, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cn1c(=N)n(CCCC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: KUPOTQXKYNBGIL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.27, ALogP 3.88, HBA 4, HBD 1, PSA 50.78, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCC3)C2)cc1
InChIKey: XUHSVEXCUONJNQ-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.7, ALogP 5.04, HBA 5, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(F)cc1
InChIKey: UEVPEEHDLTWCMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.32, ALogP 4.98, HBA 5, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: OBJXJRIGGFJBSZ-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.5, ALogP 4.19, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccccc1Cl
InChIKey: AACFRJDPYQPXPD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.88, ALogP 4.64, HBA 7, HBD 1, PSA 98.02, QED 0.28
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)cc1
InChIKey: AQXGGRVGXYPDQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 414.47, ALogP 3.53, HBA 7, HBD 1, PSA 94.82, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)cc1
InChIKey: HSMSMAGPIWGXBI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 403.47, ALogP 3.85, HBA 7, HBD 1, PSA 89.89, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: DYZUEMUBWZBGSS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.61, ALogP 5.15, HBA 4, HBD 0, PSA 55.2, QED 0.45
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1F)C2
InChIKey: KOSPKCVWAQOJPK-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 441.5, ALogP 4.19, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(N2CCOCC2)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: KUBBKRKMJZXCDL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 602.71, ALogP 5.25, HBA 6, HBD 0, PSA 67.67, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: NREUMSHNGGUBBO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.53, ALogP 3.98, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(CCN)ccc2O)cc1
InChIKey: BENJIQGGVQKYHO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 227.31, ALogP 2.87, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2s1
InChIKey: OLKRCBQQZNRJDF-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.6, ALogP 4.81, HBA 6, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): CC(C)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: AFLKXDWNKYXERG-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.75, ALogP 3.73, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): CCCCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: FWXBKZGTGOEOEX-FWGANANOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 606.81, ALogP 4.51, HBA 6, HBD 4, PSA 120, QED 0.21
Compound (SMILES): Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)nc2ccccc21
InChIKey: YXDLFFKESRTHHC-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.58, ALogP 4.09, HBA 6, HBD 1, PSA 72.16, QED 0.44
Compound (SMILES): Cn1c(CCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)nc2ccccc21
InChIKey: CMTZAULQVPVIBB-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.54, ALogP 3.93, HBA 5, HBD 1, PSA 72.16, QED 0.49
Compound (SMILES): CCNC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: GWBGYFMKMILOEX-FXAWDEMLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 544.08, ALogP 2.6, HBA 6, HBD 4, PSA 122.46, QED 0.39
Compound (SMILES): COCCn1cc(-c2ccsc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: JBXZEOWVGDYXAC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 494.58, ALogP 3.13, HBA 8, HBD 2, PSA 114.25, QED 0.43
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CN(C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: FYDZQEXUUIMLEQ-FXAWDEMLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 544.08, ALogP 2.55, HBA 6, HBD 3, PSA 113.67, QED 0.47
Compound (SMILES): CC(C)C(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: DZIYVXYSAYCLRY-GHTZIAJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]ncc12
InChIKey: WJXFRKFRTLXOPO-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.38, ALogP 2.72, HBA 6, HBD 3, PSA 86.72, QED 0.47
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12
InChIKey: SRHSMXLXWORYJK-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.43, ALogP 2.74, HBA 7, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCCC1
InChIKey: CSRWDVBETXKASM-SFTDATJTSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.54, ALogP 4.34, HBA 3, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)[nH]c12
InChIKey: RURRPCNSHIMRGD-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.4, ALogP 1.73, HBA 6, HBD 4, PSA 106.69, QED 0.4
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCC1
InChIKey: MZEPZVJJEQVZKB-OALUTQOASA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 369.49, ALogP 3.56, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCC1
InChIKey: VVPLZIBCVXZTPQ-PMACEKPBSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.51, ALogP 3.95, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(C1=NCCN1)CC2)c1ccc(Cl)s1
InChIKey: OLLQXCBDIMYQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.96, ALogP 3.02, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): N#CC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RBMHENINWAAZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.89, ALogP 3.54, HBA 4, HBD 1, PSA 69.96, QED 0.91
Compound (SMILES): CC(C)COc1ccc(Cl)cc1Cc1cccc(C(=O)O)n1
InChIKey: MTYADRSQMINDAU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.79, ALogP 4.06, HBA 3, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CC(C)COc1ccc(Cl)cc1Cc1ccc(C(=O)[O-])o1.[Na+]
InChIKey: ZNAWMOKRPGMELU-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 308.76, ALogP 4.26, HBA 3, HBD 1, PSA 59.67, QED 0.87
Compound (SMILES): Cc1cc(C(=O)[O-])nn1Cc1cc(Cl)ccc1OCc1ccccc1.[Na+]
InChIKey: CQHZQHUSIZKWBO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.81, ALogP 4.17, HBA 4, HBD 1, PSA 64.35, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2C1CCN(CCCc2cccc(NC(=O)C(C)C)c2)CC1
InChIKey: UEXMLAHFKICZJK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.61, ALogP 5.52, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CCCCO[C@]1(c2cccc(O)c2)CCCC[C@@H]1CN(C)C
InChIKey: ZEDCZVINJCBZGE-MJGOQNOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 305.46, ALogP 4.16, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)c1
InChIKey: GZHSLBYVXGDJDF-NXVJRICRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.74, ALogP 5.18, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIKey: YDCNYSQITCUGST-FEFKUCBWSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 593.72, ALogP 5.05, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCO[C@]1(c2cccc(O)c2)CCCC[C@@H]1CN(C)C
InChIKey: UMFDUXSRXIHGAG-AEFFLSMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.44, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCO[C@]1(c2cccc(O)c2)CCCC[C@@H]1CN(C)C
InChIKey: IXBHAYXQNHDHST-WBVHZDCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 277.41, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)Nc1cccc(Cl)c1Cl)c1ccccc1
InChIKey: LPUMYQIFRLFYJR-UBRQYEGLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 555.55, ALogP 7.31, HBA 5, HBD 1, PSA 66.29, QED 0.32
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1
InChIKey: AIEICGJWVNJQPK-UBRQYEGLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 555.55, ALogP 7.31, HBA 5, HBD 1, PSA 66.29, QED 0.32
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: AHJIHULCECOYHX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.99, ALogP 5.03, HBA 3, HBD 1, PSA 71.73, QED 0.33
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: JHNQKQRRXFXQGB-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.11, ALogP 6.66, HBA 5, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)C(c3ccccc3)C2)cc1OC
InChIKey: HMQNKBNMTRXWDF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.6, ALogP 4.39, HBA 5, HBD 1, PSA 90.19, QED 0.31
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccccc2)C(c2ccccc2)C1
InChIKey: CSBGHDWYVFPBNH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 437.55, ALogP 4.37, HBA 3, HBD 1, PSA 71.73, QED 0.37
Compound (SMILES): CCC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: RAMXCQDJYLSGRA-FXAWDEMLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.07, ALogP 2.81, HBA 6, HBD 3, PSA 110.43, QED 0.47
Compound (SMILES): CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-LHQZMKCDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): COCC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: HNEWRINMMFVHHO-FXAWDEMLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 545.07, ALogP 2.04, HBA 7, HBD 3, PSA 119.66, QED 0.44
Compound (SMILES): COC(=O)c1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[nH]c1=O
InChIKey: GIORSQFHUSECME-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.43, ALogP 1.86, HBA 9, HBD 3, PSA 130.09, QED 0.29
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(=O)[nH]c12
InChIKey: JKQZCRKCTVGXSM-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 395.39, ALogP 1.37, HBA 7, HBD 4, PSA 123.76, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BKIADFDXLKFQRT-JVPBZIDWSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: PRAUQXGSSFLOAP-ROUUACIJSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 357.48, ALogP 3.42, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WOMZXPGLWOSIFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.89, ALogP 2.73, HBA 4, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: CNBKXUUHTVVJEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.9, ALogP 2.5, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): Cc1cc(C(=O)[O-])nn1Cc1cc(Cl)ccc1OCC(C)C.[Na+]
InChIKey: WFSQNYSMILXJKY-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 322.79, ALogP 3.63, HBA 4, HBD 1, PSA 64.35, QED 0.88
Compound (SMILES): CO[C@]1(c2cccc(O)c2)CCCC[C@@H]1CN(C)C
InChIKey: IHHOPZQJPZTOOA-ZBFHGGJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 263.38, ALogP 2.99, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIKey: ZSFWWXDTAGTEIQ-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.11, ALogP 6.66, HBA 5, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN(C(=O)Nc1ccccc1Cl)c1ccccc1
InChIKey: LCJYASMACJYXNP-LNWKWYTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.11, ALogP 6.66, HBA 5, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)no1
InChIKey: RVBQIDXHOLKEKQ-LILOVNGRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 490.82, ALogP 4.53, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: IFHZNCACLHUODT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 497.6, ALogP 4.39, HBA 5, HBD 1, PSA 90.19, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1Cl
InChIKey: LDQMIFBQXVVEKD-NTCNTBNZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 507.28, ALogP 3.88, HBA 7, HBD 2, PSA 105.82, QED 0.51
Compound (SMILES): COCCn1cc(-c2ccccc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: PIOUBGWUUHZQRI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.55, ALogP 3.07, HBA 7, HBD 2, PSA 114.25, QED 0.43
Compound (SMILES): Cc1ncc(C[n+]2csc(CCOP(C)(=O)OP(=O)(O)O)c2C)c(N)n1
InChIKey: SCVOPPSBAGJFBD-UHFFFAOYSA-O
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.35, ALogP 1.56, HBA 8, HBD 3, PSA 148.74, QED 0.42
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CN(C(=O)CO)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: VHBPSKASYKLQAU-QFBILLFUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 531.04, ALogP 1.39, HBA 7, HBD 4, PSA 130.66, QED 0.39
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(C#N)cc12
InChIKey: LSSRJFFDFHBKHW-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.41, ALogP 2.55, HBA 7, HBD 3, PSA 114.69, QED 0.43
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2nc3c(s2)CN(C)CC3)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIKey: ZNORATXAANZCLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.07, ALogP 3.02, HBA 7, HBD 3, PSA 119.66, QED 0.45
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)ccc12
InChIKey: VEDVRGDEFIRTMR-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.4, ALogP 2.68, HBA 6, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): CCCC[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BBXMTNLJEHRMMT-OALUTQOASA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 371.5, ALogP 3.95, HBA 3, HBD 3, PSA 66.4, QED 0.58
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12
InChIKey: LTHIETOWBQBYAF-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.39, ALogP 2.08, HBA 7, HBD 3, PSA 103.79, QED 0.44
Compound (SMILES): CC(C)(S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GQQVAGJSBUXNTK-INIZCTEOSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.45, ALogP 3.17, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): CC[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: HDIPKMHZRNJMPR-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 343.45, ALogP 3.17, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ISXNHFVFHVLVBQ-LRDDRELGSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 329.42, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ALYQLYNHAPURPD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.01, ALogP 4.3, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): O=C([O-])c1cncc(Cc2cc(Cl)ccc2OCc2ccccc2)c1.[Na+]
InChIKey: RIQILQLKMMPWOL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.81, ALogP 4.6, HBA 3, HBD 1, PSA 59.42, QED 0.7