lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: QXCVZBAXCMOJRS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 2666 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.35, ALogP 4.28, HBA 3, HBD 1, PSA 62.4, QED 0.73
Compound (SMILES): COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-CVEARBPZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4c(C)nc(C)cc43)cc1)cn2C(=O)N(C)C
InChIKey: FDUNDGKXMVEOSP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.59, ALogP 4.91, HBA 8, HBD 0, PSA 99.32, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC4C=CC3C4)[nH]c2n(CCC)c1=O
InChIKey: LMZOGRHOEMOQIR-BPCQOVAHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 328.42, ALogP 2.39, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): Nc1ccccc1C(=O)NNC(=O)c1ccccc1O
InChIKey: ZELPKRZUDOCMIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.28, ALogP 1.05, HBA 4, HBD 4, PSA 104.45, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VQHQPYCQKWFGNA-FXSPECFOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 597.67, ALogP 2.59, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IHNPFECGPDEUPE-FXSPECFOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 582.65, ALogP 2.2, HBA 6, HBD 6, PSA 191, QED 0.18
Compound (SMILES): CCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: UPZUHYMBTUUPML-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound was tested for inhibitory activity against beta-glucocerebrosidase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc4ccccc4s3)[nH]c2n(CCC)c1=O
InChIKey: UQLIQOZHJZWKNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 3.59, HBA 6, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): C[C@H](C(=O)NO)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: RNNMDWQPJWMEIA-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.41, ALogP 3.31, HBA 3, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): O=C(CN(CCc1ccccc1)P(=O)(c1ccccc1)c1ccccc1)NO
InChIKey: OWBJNSLROHEGOK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.41, ALogP 2.97, HBA 3, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(F)c2)[C@H](O)C[C@@H]1O
InChIKey: YTZPMGSDIYCPCW-HOPUUNBDSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.57, ALogP 3.84, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(c1ccccc1F)N1Cc2ccccc2CC1C(=O)NO
InChIKey: PIHNCDLSZQOOPU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2COc2ccc3c(c2)OCO3)c1Br
InChIKey: PSJPXXLGYRBSEJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.33, ALogP 3.92, HBA 8, HBD 1, PSA 99.89, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C1CCCCC1
InChIKey: OQSNVRFGVWUATM-TZLXLKJSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against Y2 receptor of rabbit kidney membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1700.97
Compound (SMILES): COc1ccc(-c2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4cccc(F)c4)CC3)[nH]n2)cc1
InChIKey: ZZHYYHDLFCTNSX-LTXBTDFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.74, ALogP 6.15, HBA 5, HBD 2, PSA 81.69, QED 0.32
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: RPCZLCGFLIHYAS-MRPJDYLLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 579.16, ALogP 6.8, HBA 4, HBD 2, PSA 72.46, QED 0.31
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: AXEFQHJHLHVSPB-RZBJZMOUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 613.6, ALogP 7.45, HBA 4, HBD 2, PSA 72.46, QED 0.28
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2COc2cc3c(cc2Cl)OCO3)c1Br
InChIKey: DTRNHYYWARQBED-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.77, ALogP 4.57, HBA 8, HBD 1, PSA 99.89, QED 0.52
Compound (SMILES): C[C@]12CCC(C(=O)O)=CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C#N
InChIKey: DWZPHDYKVGFQNC-KDXSSHTGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.45, ALogP 4.71, HBA 2, HBD 1, PSA 61.09, QED 0.76
Compound (SMILES): CCC(C)(C)n1c(C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: HVCRYOZBFZLNFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 283.38, ALogP 3.2, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): N#Cc1c(-c2cccc(C(=O)NCCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N
InChIKey: IIUWLYVYJPBLIA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.54, ALogP 3.79, HBA 6, HBD 3, PSA 115.27, QED 0.54
Compound (SMILES): COc1ccc(CCNc2nc(N3CCNCC3)nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1O
InChIKey: FBPWXEXTXPRISS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 525.06, ALogP 2.63, HBA 10, HBD 3, PSA 101.91, QED 0.41
Compound (SMILES): Clc1ccc(Cc2nc(N3CCNCC3)nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1
InChIKey: IBJNQWQCIJGGKJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.44, ALogP 3.51, HBA 7, HBD 1, PSA 60.42, QED 0.6
Compound (SMILES): CSc1c2c3c(cccc3n1C)[C@H]1C=C(C)CN(C)[C@@H]1C2
InChIKey: NPZBQSLWLKLKSP-CZUORRHYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.45, ALogP 3.8, HBA 3, HBD 0, PSA 8.17, QED 0.58
Compound (SMILES): C/N=C(/N)Nc1ccc(OCC2CCCCC2)c(-c2ccccc2)c1
InChIKey: VCYTYHVIEQECMD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.47, ALogP 4.67, HBA 2, HBD 2, PSA 59.64, QED 0.62
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIKey: SDNYIXQEVDNMRR-ZEQRLZLVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 534.72, ALogP 4.94, HBA 7, HBD 1, PSA 94.17, QED 0.43
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1
InChIKey: PZCCLKSEMKLKJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.52, ALogP 4.33, HBA 4, HBD 0, PSA 40.85, QED 0.5
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)ccc12
InChIKey: XLAFJOJHGYYPNC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 487.99, ALogP 3.11, HBA 7, HBD 1, PSA 109.49, QED 0.47
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: RLASFQOSINVYEP-BLCDGAFUSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 917.11, ALogP 6.02, HBA 14, HBD 4, PSA 218.19, QED 0.09
Compound (SMILES): COCCN1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIKey: PDCQWQAHXCOHHY-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 571.81, ALogP 4.91, HBA 7, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cccnc43)cc1)cn2C(=O)N(C)C
InChIKey: RXXKNMASFIESTP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 495.54, ALogP 4.29, HBA 8, HBD 0, PSA 99.32, QED 0.27
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ncccc43)cc1)cn2C(=O)N(C)C
InChIKey: KCWCOGVBWLHLQC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 495.54, ALogP 4.29, HBA 8, HBD 0, PSA 99.32, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(CC4CCCCC4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: PQVFHJADTQQVLM-ONPYCXCXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.81, ALogP 6.56, HBA 5, HBD 1, PSA 61.6, QED 0.33
Compound (SMILES): CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ODVDBGHVIJLFQG-NNYJQHGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 564.72, ALogP 5.78, HBA 5, HBD 1, PSA 61.6, QED 0.34
Compound (SMILES): CCn1nc(Cc2ccc(OC)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: DMUHIPIQOMSLKE-TUTZNEALSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 576.76, ALogP 5.65, HBA 6, HBD 1, PSA 70.83, QED 0.32
Compound (SMILES): NNC(=O)c1ccccc1O
InChIKey: XSXYESVZDBAKKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method (experiment 1)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccccc1O
InChIKey: OMCYEZUIYGPHDJ-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(Cc2ccc(N(C)C)c(Cl)c2)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: UMQZVYZQZNXPGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 316.88, ALogP 4.84, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c[nH]nc4cc23)c1
InChIKey: PKYIIOKOAUBHMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CC(C)CC(S)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: YBIZKEFULFLDEE-XRJCJLGXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): OC1C(O)C(O)C2OC2C1O
InChIKey: ZHMWOVGZCINIHW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound was tested for inhibitory activity against beta-glucocerebrosidase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 162.14, ALogP -2.79, HBA 5, HBD 4, PSA 93.45, QED 0.29
Compound (SMILES): O=C1OC[C@H](Cc2ccc(O)c(O)c2)[C@H]1Cc1ccc(O)c(O)c1
InChIKey: NXJDDTDNGCHIGR-QWHCGFSZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'-processing by HIV -1 Integrase
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 330.34, ALogP 2.08, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(NC2CCCC2)[nH]c1=O
InChIKey: SNZLKNMCCWNHEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 333.38, ALogP 3.86, HBA 3, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCN(C)CC1
InChIKey: XGRCXXKTIOPAEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.53, ALogP 1.27, HBA 9, HBD 2, PSA 111.99, QED 0.58
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: VFUIUWFGLWYTFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki > 5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 445.52, ALogP 6.38, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: WHSSPKJMHSINQB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)P(C)(C)=O
InChIKey: BGYCEGKSSQJQNQ-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 312.35, ALogP 2.95, HBA 3, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccn3)CC1)CCC2
InChIKey: NXLCQCUSLGWBEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc4ccccc4o3)[nH]c2n(CCC)c1=O
InChIKey: IJQATWJGFBRCTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.12, HBA 6, HBD 1, PSA 85.82, QED 0.6
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: SJOPMJOBJHEHPB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Clc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-PKHIMPSTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(NC(=O)Nc2ccccc2)cc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: BNPMWDDIMRPKMZ-JTSKRJEESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.53, ALogP 2.74, HBA 5, HBD 6, PSA 148.66, QED 0.16
Compound (SMILES): CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: BOJKFRKNLSCGHY-HXGSDTCMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of 3H-PDBu from recombinant human PKCgamma incubated for 25 mins by scintillation counter analysis
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.48, ALogP 1.53, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CC(CO)[C@@H]1CCC2C3CCC4C=C(C(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: OYVGUGDAAZPUSG-DHVPKTRISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.54, ALogP 4.89, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(C(O)c3ccccc3)CC2)c1
InChIKey: HDQCEIKJAMGNIG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 390.49, ALogP 2.9, HBA 4, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): N=C(N)c1ccc2c(cnn2CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: ZFLSSJUZZZKOHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.48, ALogP 2.8, HBA 4, HBD 2, PSA 88, QED 0.53
Compound (SMILES): O=C(NNCc1ccccc1O)c1ccccc1O
InChIKey: SJSJXRMQLWUZCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 258.28, ALogP 1.53, HBA 4, HBD 4, PSA 81.59, QED 0.63
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)(C)C
InChIKey: UOAQMUMUMLWAOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 283.38, ALogP 3.07, HBA 5, HBD 2, PSA 82.75, QED 0.72
Compound (SMILES): N#Cc1c(-c2ccccc2C(=O)NCCN2CCCCC2)cc(-c2ccccc2O)nc1N
InChIKey: NHYXVLQPWDAPJJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.54, ALogP 3.79, HBA 6, HBD 3, PSA 115.27, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(NC(=O)C2CCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)CC2)CC1)C(N)=O
InChIKey: QMONVGDVOYNENP-BEAJRNAESA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1283.64
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCC(NC(=O)C2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)CC2)CC1)C(N)=O
InChIKey: KPSCZNNRIYNTRP-BEAJRNAESA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1283.64
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)CC1)C(N)=O
InChIKey: QWDBCJJRLNWTBJ-GRUPUFRHSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1286.64
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: KJQOPUIKTTWPLJ-FQEVSTJZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.6, ALogP 4.95, HBA 6, HBD 1, PSA 73.86, QED 0.55
Compound (SMILES): Cc1sc(C(=N)N)cc1-c1csc(N)n1
InChIKey: LANPFQZJWAIVOQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 238.34, ALogP 2.05, HBA 5, HBD 3, PSA 88.78, QED 0.55
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: OCGMKOMEEGCECU-RCZIVQDQSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 903.08, ALogP 5.63, HBA 14, HBD 4, PSA 218.19, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: RMHLZTGLUVJSSD-VXKWHMMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 566.75, ALogP 4.32, HBA 8, HBD 2, PSA 130.88, QED 0.32
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)c2cscn2)cc1
InChIKey: CMHCLXQVGOSSQM-FQEVSTJZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.61, ALogP 4.31, HBA 7, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-n3nnnc3-c3ccc(F)c(C)c3)ccc21
InChIKey: GLHPICRSCLNZFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.4, ALogP 2.93, HBA 7, HBD 0, PSA 70.53, QED 0.56
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3ocnc3-c3cccc(C)c3)ccc21
InChIKey: ASOVAAACYBHBLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.42, ALogP 4.47, HBA 5, HBD 0, PSA 52.96, QED 0.55
Compound (SMILES): Cc1cccc(-c2nncn2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: VVMJENURPVWBKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.37, ALogP 2.43, HBA 6, HBD 0, PSA 57.64, QED 0.57
Compound (SMILES): CC1CCCCN1CCC[C@@H]1[C@H]2CCCC[C@@H]2C[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIKey: ADHSKYZRIOAFEG-SPHRIPSTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.54, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)[C@H](CSCC1CCCCC1)NC(=O)[C@@H]1CSCN1CCO
InChIKey: JDFDKOKANRVRAK-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 557.78, ALogP 4.26, HBA 7, HBD 3, PSA 90.9, QED 0.34
Compound (SMILES): COc1cc(CCCC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: KMGSMVQZXMWFBL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.44, ALogP 2.72, HBA 7, HBD 2, PSA 105.51, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1ccccc1C(=O)O
InChIKey: MOEROJCXGZXOPA-DJHGOXGWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NC(C(=O)O)c1ccccc1
InChIKey: QHBUUVXOSDZZGA-DYXSIQFUSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 672.73, ALogP 3.4, HBA 7, HBD 4, PSA 171.21, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NC(CCC(=O)O)C(=O)O
InChIKey: DXZNJDFXWCOYCU-JRJYRQGGSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 668.69, ALogP 1.89, HBA 8, HBD 5, PSA 208.51, QED 0.17
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(NCCN2CCOCC2)n1
InChIKey: CUQLUXBWHFUDGN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.57, ALogP 2.62, HBA 8, HBD 3, PSA 87.26, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2Oc2ccccc2)cc1
InChIKey: XJDZYWZFPDTPBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 324.4, ALogP 4.55, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CCC4=CC(C(=O)O)=CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: NCWQYNLGWWNVRY-RCFJZYRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.63, ALogP 5.83, HBA 2, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC(C)C)C3)[C@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC
InChIKey: AGKXXOWQMUAIJB-JTUVEUOQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FKBP12 by using competitive binding assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 820.07, ALogP 5.25, HBA 12, HBD 3, PSA 178.36, QED 0.17
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO
InChIKey: JAWBGTRXBCUBLS-JTQLQIEISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.3, ALogP -0.69, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: LWQVGCDPZDYMHI-BBRMVZONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.39, ALogP 1.1, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC(C)C(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(S)CCc1ccccc1
InChIKey: MRMCDOJCJDRNSO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.56, ALogP 3.71, HBA 4, HBD 4, PSA 86.63, QED 0.45
Compound (SMILES): c1ccc(C2CN3CCCCC3c3ccccc32)cc1
InChIKey: RDHQAERKGRHFCB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 263.38, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]nnc4cc23)c1
InChIKey: VICIYGAOMIRRLW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 341.17, ALogP 3.41, HBA 5, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: PEAVWFVWMZUDSB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.37, ALogP 4.34, HBA 2, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O
InChIKey: YLOYKYXNDHOHHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 374.35, ALogP 2.55, HBA 8, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2
InChIKey: ZSMRNRJMUKTCNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 398.46, ALogP 5.53, HBA 6, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): Oc1nnc(-c2ccccc2)c2nccn12
InChIKey: KUPVILRQAIQOCD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.21, ALogP 1.5, HBA 5, HBD 1, PSA 63.31, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(C(C)(C)CC)[nH]c2n(CCC)c1=O
InChIKey: UGJSKEAUMRWJFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 306.41, ALogP 2.39, HBA 5, HBD 1, PSA 72.68, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1
InChIKey: WHQLLDSDQMOGSP-UNCTUWKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 626.71, ALogP 2.3, HBA 8, HBD 5, PSA 185.63, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnnc2ccccc12
InChIKey: MQDFPPQSDUGQOU-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 626.71, ALogP 2.3, HBA 8, HBD 5, PSA 185.63, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: HWRWWUORCHCYDP-ZWOKBUDYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 479.53, ALogP 0.65, HBA 6, HBD 6, PSA 182.13, QED 0.24
Compound (SMILES): CCCCCCOC(=O)/C=C/[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: ZCHNHMBJTXBRMA-QQKDIBHJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.55, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: JCYZLTRHOBCBBR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.52, ALogP 2.7, HBA 9, HBD 2, PSA 142.89, QED 0.33
Compound (SMILES): C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CSCc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SOLFEXMQTCTFFG-CTXYFWSVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1989.49
Compound (SMILES): C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YMFZFWOWUFQXAV-IZCDMIGXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1982.43
Compound (SMILES): C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HRRYALJZZOBCEX-QVZKSEFZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through C-X-C chemokine receptor type 4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1983.42
Compound (SMILES): CC(C)CC(S)C(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: LPOQRJAOIAXGPJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.56, ALogP 3.71, HBA 4, HBD 4, PSA 86.63, QED 0.45
Compound (SMILES): CCCSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C)CN1C
InChIKey: LZEYRHGOJCJFBD-SUYBPPKGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.5, ALogP 4.65, HBA 2, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CCCCOc1ccc(NC(=N)NC)cc1OCc1ccccc1
InChIKey: KOAIWDOAMLUDKD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.43, ALogP 4.01, HBA 3, HBD 3, PSA 66.37, QED 0.39
Compound (SMILES): C/N=C(/N)Nc1ccc(OCCC2CCCCC2)c(OCc2ccccc2)c1
InChIKey: ZTUDVGQKFFHNNL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.52, ALogP 4.97, HBA 3, HBD 2, PSA 68.87, QED 0.5
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(NCCN2CCCCC2)n1
InChIKey: MRQHVGIOSIAEKH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.6, ALogP 3.78, HBA 7, HBD 3, PSA 78.03, QED 0.39
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(NCc2ccc(C)cc2)n1
InChIKey: YODCXSDDGBHEEN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.56, ALogP 4.8, HBA 6, HBD 3, PSA 74.79, QED 0.33
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)cc1
InChIKey: PJHKQNDDKCWXEX-ZEQRLZLVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.82, ALogP 4.48, HBA 7, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): Clc1ccc(N2CCN(c3nc(NCCc4ccccc4)nc(N4CCNCC4)n3)CC2)cc1
InChIKey: AERKRGBRHNLEHA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 479.03, ALogP 2.92, HBA 8, HBD 2, PSA 72.45, QED 0.54
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)ccc21
InChIKey: ALSLBGMJJSQHNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.53, ALogP 4.44, HBA 6, HBD 1, PSA 56.78, QED 0.51
Compound (SMILES): Cc1cccc(-c2[nH]c3nc(N)ccc3c2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: MDQGEYVQDGVWGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.46, ALogP 3.98, HBA 5, HBD 2, PSA 81.63, QED 0.48
Compound (SMILES): COC(=O)c1ccc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: NVCVLRVOGQLMJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 366.44, ALogP 4.21, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(N)ccc2-c2ccccc2)cc1
InChIKey: LYFJFDMDPOUDAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine COX-1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 323.42, ALogP 4.01, HBA 3, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(N)cc2-c2ccccc2)cc1
InChIKey: VQXSJHYJEQNBPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine COX-1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.42, ALogP 4.01, HBA 3, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): CC1CCN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)CC1
InChIKey: SBNZJHZLEKUKOR-AUYGFBLUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.54, ALogP 4.5, HBA 3, HBD 0, PSA 29.54, QED 0.7