lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(c2ccc(CCN3CCCCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: PIXCEKNYGPOYDB-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 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 386.58, ALogP 5.25, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Cc1cccc2c1n(C)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: XAKONVGNKHFQIL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by FLIPR-based calcium mobilization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.79, ALogP 3.3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCCC2)C1
InChIKey: MXCCVPFKPUFGLO-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 506.65, ALogP 4.52, HBA 5, HBD 0, PSA 58.44, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCCC3)C2)cc1
InChIKey: DJIPAQKYTMAKDS-HKBQPEDESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 548.73, ALogP 5.43, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCCC2)C1
InChIKey: OYLSEWFMYDVUSK-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.61, ALogP 4.27, HBA 5, HBD 0, PSA 58.44, QED 0.51
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: XOLXAYPVGNVIAI-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 491.51, ALogP 5.07, HBA 4, HBD 0, PSA 55.2, QED 0.48
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N)cc1)C2
InChIKey: JRONILRFTYPGNQ-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 3.63, HBA 5, HBD 1, PSA 81.22, QED 0.63
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C[C@H](O)C(=O)O
InChIKey: GHAAEYINJLFABM-DQEYMECFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 569.57, ALogP 2.74, HBA 6, HBD 4, PSA 164.55, QED 0.21
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: YSCAUSDTOSSZRE-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.45, ALogP 1.95, HBA 4, HBD 4, PSA 127.17, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: SNMCLYVYUVDBPC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.62, ALogP 5.38, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: SNDQIKFTGSEGEF-KEPSJGTLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 577.77, ALogP 3.76, HBA 6, HBD 5, PSA 122.8, QED 0.25
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.56, ALogP 4.8, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)n(C)c2c1
InChIKey: JZSGEBZWCDLOLH-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.6, ALogP 4.39, HBA 6, HBD 1, PSA 72.16, QED 0.42
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 398.88, ALogP 0.48, HBA 9, HBD 3, PSA 116.4, QED 0.64
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: GYCOCSHXBFMYGU-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 2317 nM (pChEMBL 5.630000114440918)
Descriptors: MW 398.41, ALogP 1.04, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): CC(C)N(C(=O)[C@@]1(c2ccccc2)CC1CN)C(C)C
InChIKey: YNXFZOVYRWOMIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Antagonist activity at human CXCR3 expressed in CHO cells by FLIPR-based calcium mobilization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 = 2.399 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(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1
InChIKey: RRUPAPKNLGSWQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 453.54, ALogP 4.06, HBA 5, HBD 0, PSA 64.43, QED 0.6
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki > 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 8235 nM (pChEMBL 5.079999923706055)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92997
Assay: Antagonist activity at human Dvl3 assessed as inhibition of interaction between Dvl3 PDZ domain and Fz7 PDZ domain by alphaScreen assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 418.54, ALogP 5.11, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C(=O)O)c(CCc1ccccc1)c(C(=O)NC1CCCCC1)n2C
InChIKey: HKZUUSRWLZOCQK-UHFFFAOYSA-N
Target: Segment polarity protein dishevelled homolog DVL-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92997
Assay: Antagonist activity at human Dvl3 assessed as inhibition of interaction between Dvl3 PDZ domain and Fz7 PDZ domain by alphaScreen assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
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: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal brush border membrane sucrase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 527.83, ALogP 2.28, HBA 9, HBD 3, PSA 116.4, QED 0.43
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
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): 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 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 346.52, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.77
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.47, ALogP 3.53, HBA 7, HBD 1, PSA 94.82, QED 0.52
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 497.61, ALogP 5.15, HBA 4, HBD 0, PSA 55.2, QED 0.45
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.53, ALogP 3.98, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2s1
InChIKey: OLKRCBQQZNRJDF-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 441.54, ALogP 3.93, HBA 5, HBD 1, PSA 72.16, QED 0.49
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: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 494.58, ALogP 3.13, HBA 8, HBD 2, PSA 114.25, QED 0.43
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: Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization of intracellular calcium by FLIPR analysis
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 397.54, ALogP 4.34, HBA 3, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCC1
InChIKey: MZEPZVJJEQVZKB-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.51, ALogP 3.95, HBA 3, HBD 3, PSA 66.4, QED 0.63
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: Antagonist activity at EP1 receptor by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
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: Antagonist activity at EP1 receptor by FLIPR assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 308.76, ALogP 4.26, HBA 3, HBD 1, PSA 59.67, QED 0.87
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: Antagonist activity at MCHR1 by cAMP assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 2744 nM (pChEMBL 5.559999942779541)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 2798 nM (pChEMBL 5.550000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.41, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.9
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.99, ALogP 5.03, HBA 3, HBD 1, PSA 71.73, QED 0.33
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.55, ALogP 4.37, HBA 3, HBD 1, PSA 71.73, QED 0.37
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: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human prostaglandin EP2 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.48, ALogP 3.42, HBA 3, HBD 3, PSA 66.4, QED 0.67
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: Antagonist activity at EP1 receptor by FLIPR assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.99, HBA 3, HBD 1, PSA 32.7, QED 0.91
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 by FLIPR assay
Measurement: IC50 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 490.82, ALogP 4.53, HBA 6, HBD 2, PSA 101.14, 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: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.55, ALogP 3.07, HBA 7, HBD 2, PSA 114.25, QED 0.43
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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: Binding affinity to wild type human CXCR2 assessed as dissociation constant
Measurement: Kd = 1000 nM (pChEMBL 6)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.42, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): COc1cccc([C@@]2(OCC3CC3)CCCC[C@@H]2CN(C)C)c1
InChIKey: XACDGGGJRPPGDU-QUCCMNQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.47, ALogP 4.07, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: IXAZZNONZSLTKY-QUCCMNQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.49, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: ZISAHLADKQRRPH-NTCNTBNZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor by FLIPR assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 490.82, ALogP 3.36, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2C(C)(C)C)cc1OC
InChIKey: ITTCMJKZDOEMMP-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.61, ALogP 4.06, HBA 5, HBD 1, PSA 90.19, QED 0.4
Compound (SMILES): Cc1noc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)n1
InChIKey: MUQCEIXNSWAZGS-LILOVNGRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor by FLIPR assay
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 490.82, ALogP 4.53, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): Cn1cc(-c2cccc(F)c2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: OJFXKQROKKJNQP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 480.48, ALogP 3.24, HBA 6, HBD 2, PSA 105.02, QED 0.47
Compound (SMILES): Cn1cc(-c2cccc(F)c2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: XEZYOPVIDOJUKL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462.49, ALogP 3.1, HBA 6, HBD 2, PSA 105.02, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)cc1
InChIKey: CGEIKXUPHBHCKZ-BPFVEMAFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor by cAMP assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.9, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=C(CS)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OJDOJGWVKJJLMB-HNNXBMFYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.39, ALogP 2.4, HBA 3, HBD 3, PSA 66.4, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2Cl)CC1
InChIKey: IWSOFJPLHFSLJW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at rat muscarinic M2 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.93, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.81
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](OC)CN2)c1
InChIKey: IQDCIRJRTXUGDV-JVYGEBFASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 531.64, ALogP 3.61, HBA 5, HBD 3, PSA 90.9, QED 0.39
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](O)CN2)c1
InChIKey: CPPXTZVZIDUKJO-FXSWLTOZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 517.62, ALogP 2.96, HBA 5, HBD 4, PSA 101.9, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCCN2)c1
InChIKey: QOXKSOYSLISNQZ-UODIDJSMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.62, ALogP 3.99, HBA 4, HBD 3, PSA 81.67, QED 0.44
Compound (SMILES): CCCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: BJSPCVGBAKIYFP-MJGOQNOKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.46, ALogP 4.07, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCO[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIKey: ZFUPFIUXGORYPF-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 291.44, ALogP 3.68, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1noc(-c2c(Cl)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)n1
InChIKey: DBJGJJQFAGHCHY-LILOVNGRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor by FLIPR assay
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 507.27, ALogP 5.04, HBA 6, HBD 2, PSA 101.14, QED 0.47
Compound (SMILES): COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1
InChIKey: XFTBWHJLZXUJBO-NTCNTBNZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor by FLIPR assay
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 483.25, ALogP 4.47, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): Cn1cc(-c2ccsc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: IXTJFQPCKLOPDZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.52, ALogP 3.02, HBA 7, HBD 2, PSA 105.02, QED 0.5
Compound (SMILES): Cn1cc(-c2ccccc2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: FJGQUQATJORJJU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.49, ALogP 3.1, HBA 6, HBD 2, PSA 105.02, QED 0.49
Compound (SMILES): Cn1cc(C2C=CN=N2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: FIVGKJJWXJXLRA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CL receptor /RAMP1 assessed as inhibition of cAMP accumulation by cell based assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.46, ALogP 2.31, HBA 8, HBD 2, PSA 129.74, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)cc1
InChIKey: IIIZQYRMSFTVQP-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor by cAMP assay
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.46, ALogP 3.08, HBA 3, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): CCCCC1([C@@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: HBUPHLCCOHKMME-QPAUGHQASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor by cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.53, ALogP 4.2, HBA 3, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): CN1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: BERLNDGSHCXVKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.01, ALogP 3.74, HBA 9, HBD 2, PSA 104.32, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCN2)c1
InChIKey: WULLYSXEDSDDPT-DSNGMDLFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.59, ALogP 3.6, HBA 4, HBD 3, PSA 81.67, QED 0.45
Compound (SMILES): COc1cccc([C@@]2(OC)CCCC[C@@H]2CN(C)C)c1
InChIKey: VWXSFQRIRPPNDO-WBVHZDCISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccoc2)C(c2ccccc2)C1
InChIKey: LHUZQSJUWNSCSM-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.51, ALogP 3.97, HBA 4, HBD 1, PSA 84.87, QED 0.39
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1
InChIKey: WPLIXKJNKYUJKF-GOSISDBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor by FLIPR assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.33, ALogP 3.35, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)[C@H](CC(C)C)C2)cc1OC
InChIKey: PQHVVWQJRVCDPO-JOCHJYFZSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.61, ALogP 4.06, HBA 5, HBD 1, PSA 90.19, QED 0.37