lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1
InChIKey: OQSNGKVKWDKCCC-LJQANCHMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.53, ALogP 3.9, HBA 7, HBD 2, PSA 79.1, QED 0.65
Compound (SMILES): CC(C)n1cnc2c(Nc3ccccc3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: HYJLTMWQVJCIAQ-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.44, ALogP 3.11, HBA 7, HBD 2, PSA 79.1, QED 0.73
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3C(F)(F)F)nc(N3CCC[C@@H]3CO)nc21
InChIKey: WCJAURMCYZHMEO-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.47, ALogP 4, HBA 7, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: IWTZDHWBKOLGBX-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.36, ALogP 4.29, HBA 7, HBD 2, PSA 79.1, QED 0.6
Compound (SMILES): CC(C)(C)n1cnc2c(NCc3ccccc3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: BQLLSAOJIHBBRL-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.5, ALogP 3.15, HBA 7, HBD 2, PSA 79.1, QED 0.71
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: ZPTAVVHUPQTZNT-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.33, ALogP 4.42, HBA 7, HBD 2, PSA 79.1, QED 0.64
Compound (SMILES): CC(C)n1cnc2c(N(Cc3ccccc3)Cc3ccccc3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: IHQBKVAPIQIMIY-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.58, HBA 7, HBD 1, PSA 70.31, QED 0.42
Compound (SMILES): OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: REUPFYVYHQXVQZ-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 3.45, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIKey: XZWSEBMTGSWQPC-GOSISDBHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.51, ALogP 3.51, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(I)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: IEYHNNFEHCLNQD-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 492.37, ALogP 3.59, HBA 7, HBD 2, PSA 79.1, QED 0.51
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CC(O)CC[C@@]43C)[C@@H]1CC[C@H]2C1CS1
InChIKey: KEUSUQKYRBAZTR-CRHRHFAWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 332.55, ALogP 5.04, HBA 2, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1CO1
InChIKey: SETRTKRZFPJRGN-FYGMKCHKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Tested for inhibitory activity against Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.47, ALogP 4.53, HBA 2, HBD 0, PSA 29.6, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: CRWVOYRJXPDBPM-ORHKCICJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 475.49, ALogP -0.58, HBA 9, HBD 4, PSA 138.15, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4)[C@H]2O6)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ILORZZTWORORRX-HROMFLLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 447.44, ALogP -1.23, HBA 9, HBD 6, PSA 157.94, QED 0.31
Compound (SMILES): Nc1cc2c(c(O)n1)CC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CCN2
InChIKey: OYZJAEQJHDLZOE-JRZJBTRGSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Tested in vitro for its inhibition of trifunctional glycinamide ribonucleotide formyltransferase (GARFT) isolated from murine L1210 leukemia cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 456.5, ALogP 2.02, HBA 7, HBD 6, PSA 174.87, QED 0.33
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: JZHQRZIAYBQSCV-OETVFBIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 487.51, ALogP -0.33, HBA 9, HBD 5, PSA 149.15, QED 0.35
Compound (SMILES): O=C(O)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: AYCIZZYPUWKDHE-PHQUVDNKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 505.48, ALogP -1.43, HBA 10, HBD 6, PSA 186.45, QED 0.26
Compound (SMILES): C[C@H](Nc1ncnc2c1sc1ccccc12)c1ccccc1
InChIKey: WXXYNGFRGPWDFC-LBPRGKRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 305.41, ALogP 5.02, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1
InChIKey: OHUGUDLAWZZRCF-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 357.38, ALogP 3.22, HBA 4, HBD 3, PSA 70.17, QED 0.74
Compound (SMILES): O=C(O)[C@@H]1CCC(=O)N1C(=O)CCS
InChIKey: GCDGCMOMSGWTCP-YFKPBYRVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 217.25, ALogP -0.09, HBA 4, HBD 2, PSA 74.68, QED 0.65
Compound (SMILES): O=c1cc(N2CCC[C@H](CO)C2)oc2c1ccc1ccccc12
InChIKey: ABBPHLNNPGUYRC-ZDUSSCGKSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.15, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCCN(CCCCc3ccc(F)cc3)C2)c1
InChIKey: NXUCMGITWLTTNJ-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 465.58, ALogP 3.87, HBA 6, HBD 2, PSA 87.97, QED 0.47
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c1
InChIKey: PIGMGISORAKQDC-KRWDZBQOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 423.5, ALogP 3.05, HBA 6, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QEHLFBPFXMYDCC-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 523.64, ALogP -0.14, HBA 6, HBD 6, PSA 203.15, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XWBHIDKWXAKDNX-KCRBBIKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 554.65, ALogP 3.13, HBA 5, HBD 5, PSA 148.75, QED 0.23
Compound (SMILES): CC[C@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(C(=O)OC)cc1
InChIKey: JZWPGSFFJGSHMD-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity for Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: Ki <= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 528.65, ALogP 5.54, HBA 6, HBD 1, PSA 77.1, QED 0.37
Compound (SMILES): CC1=CC=CC(C#N)[C@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: SLJJMUAVIJMROI-XDQLBQEWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.48, ALogP 5.18, HBA 2, HBD 0, PSA 27.03, QED 0.71
Compound (SMILES): CC1C=CC=C(C#N)[C@@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: APQFAJIOCXNYOD-OWBZPZHYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.48, ALogP 5.18, HBA 2, HBD 0, PSA 27.03, QED 0.71
Compound (SMILES): COC[C@@H](O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: DYPRVEIOXAVFCJ-NRFANRHFSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 409.51, ALogP 4.07, HBA 4, HBD 2, PSA 61.38, QED 0.62
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCCCN3CC(C)C)cc1
InChIKey: HSXOXWBHCVUZRD-WXXUAQEFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 725.01, ALogP 9.52, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccccc1
InChIKey: HTCSFFGLRQDZDE-VIFPVBQESA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 165.19, ALogP 0.95, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CCC)cc1
InChIKey: NULMTHNUHZPDMN-YMDOTSNGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 682.93, ALogP 8.5, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4nncn4CCC)cc2)CCCN3CC(C)C)cc1
InChIKey: AQXIPTPSJDOCRP-BPHJURSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 697.95, ALogP 8.14, HBA 8, HBD 1, PSA 104.57, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3Cc2cnn(C)c2)cc1
InChIKey: OTCWDIPDRRZBOS-KTYKBYJVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 734.97, ALogP 8.02, HBA 9, HBD 1, PSA 109.5, QED 0.08
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4nncn4CCC)cc2)CCCN3CCC)cc1
InChIKey: HLGPSXKLUNQPCL-VBHLJGCZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 683.92, ALogP 7.89, HBA 8, HBD 1, PSA 104.57, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCCN3CC(C)C)cc1
InChIKey: WQPGTNCTYYTOEZ-XMJKBRHQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 710.98, ALogP 9.13, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCCCN3CCC)cc1
InChIKey: UGKLSFKNMZXTGK-IUBZCEPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 710.98, ALogP 9.28, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCCN3CCC)cc1
InChIKey: VESCHKKPSXNEJA-IXLORIGOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 696.96, ALogP 8.89, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CC#CCOc1ccc([S@@+]([O-])[C@H](C(=O)NO)C(C)C)cc1
InChIKey: YYOVZJXOBZVIQK-LHSJRXKWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.39, ALogP 1.73, HBA 4, HBD 2, PSA 81.62, QED 0.36
Compound (SMILES): COc1cc2ncnc(C#C[C@](C)(O)Cc3ccccc3)c2cc1OC
InChIKey: DCFLKULIIIPJPN-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 348.4, ALogP 2.99, HBA 5, HBD 1, PSA 64.47, QED 0.73
Compound (SMILES): COc1cc2ncnc(C#C[C@@](C)(Cc3ccccc3)N3CCC(C(=O)O)CC3)c2cc1OC
InChIKey: RDFKVDKCEUPXBU-MHZLTWQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.55, ALogP 3.8, HBA 6, HBD 1, PSA 84.78, QED 0.56
Compound (SMILES): CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccccc1
InChIKey: BBMKJPDKBXILOP-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.53, ALogP 4.34, HBA 5, HBD 0, PSA 47.48, QED 0.55
Compound (SMILES): CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)c1ccccc1
InChIKey: JISATZHCUTWAMQ-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 389.5, ALogP 4.26, HBA 5, HBD 0, PSA 47.48, QED 0.59
Compound (SMILES): CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)CCc1ccccc1
InChIKey: SDPZPDJPVLTMKD-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.55, ALogP 4.73, HBA 5, HBD 0, PSA 47.48, QED 0.5
Compound (SMILES): CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccncc1
InChIKey: DGAQPFVWIZGGAT-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.51, ALogP 3.74, HBA 6, HBD 0, PSA 60.37, QED 0.56
Compound (SMILES): CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)CC1CCCCC1
InChIKey: YVFYLFQVQFEOSK-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.57, ALogP 5.07, HBA 5, HBD 0, PSA 47.48, QED 0.6
Compound (SMILES): CCN(CC)[C@@](C)(CCc1ncnc2cc(OC)c(OC)cc12)Cc1ccccc1
InChIKey: MDJYMMSITXOPCM-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of partially purified EGFR tyrosine kinase from human A431 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.56, ALogP 4.92, HBA 5, HBD 0, PSA 47.48, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=S)Nc1cccc2[nH]ncc12
InChIKey: YUUDESVPIRVOGN-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 364.52, ALogP 4.83, HBA 2, HBD 3, PSA 52.74, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC[C@H]2N/C(=N/C#N)Nc1cccc2[nH]ncc12
InChIKey: DEGNPZKKRORGOM-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.48, ALogP 4.39, HBA 3, HBD 3, PSA 88.89, QED 0.35
Compound (SMILES): O=C(O)CCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MVWKPDGUKRJCQU-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.97, ALogP 3.22, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): O=C(NC1CC1)c1ccc(CN([C@@H]2CCC(F)(F)CNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MLWAXXGNCXTWGI-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.98, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): CN1CCC(C2=C(C#N)[C@H](c3cccc4nonc34)c3c[nH]nc3N2)CC1
InChIKey: GDSXKHNGRWMYAF-INIZCTEOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 361.41, ALogP 2.62, HBA 7, HBD 2, PSA 106.66, QED 0.72
Compound (SMILES): O[C@](Cn1cccn1)(c1ccc(F)cc1F)n1cncn1
InChIKey: KNWFVJXJIMAUCK-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.26, ALogP 1.15, HBA 6, HBD 1, PSA 68.76, QED 0.78
Compound (SMILES): C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2C(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
InChIKey: KEIRAXFVAMECMP-VFOAQDGDSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 748.78, ALogP 2.12, HBA 16, HBD 2, PSA 228.47, QED 0.13
Compound (SMILES): CNc1nc(N2CC[C@H](NC)C2)nc2ccc(Cl)cc12
InChIKey: AHBHRWUKLFIOIQ-JTQLQIEISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 291.79, ALogP 2.12, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): C=CC(C)(C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O
InChIKey: PCNCQAWYRGWMFH-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 28980 nM (pChEMBL 4.539999961853027)
Descriptors: MW 424.49, ALogP 5.19, HBA 6, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(N)c1OC.Cl
InChIKey: NKFJWDRUXGPBEM-FVGYRXGTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 372.26, ALogP 1.96, HBA 5, HBD 3, PSA 87.82, QED 0.54
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(O)c1OC.Cl
InChIKey: ACETUMXAYKNQPZ-FVGYRXGTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 373.25, ALogP 2.08, HBA 5, HBD 3, PSA 82.03, QED 0.69
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCC3)c2=O)c1F.Cl
InChIKey: VSTWQTBSAACIGV-RSAXXLAASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.52, ALogP 3.99, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): CCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl
InChIKey: UNLJTJKWSHNTKC-BOXHHOBZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.99, ALogP 6.29, HBA 5, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): CCCN(c1nc(-c2ccc(OC)cc2C)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: WLOJDBFNLUWUFV-BOXHHOBZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 446.52, ALogP 6.19, HBA 5, HBD 0, PSA 43.18, QED 0.41
Compound (SMILES): CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl
InChIKey: YZLRSSGTAFCJKJ-BDQAORGHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.97, ALogP 5.9, HBA 5, HBD 0, PSA 43.18, QED 0.44
Compound (SMILES): CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2OC)n(C)n1.Cl
InChIKey: FOHUSGGCULMQCB-BOXHHOBZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.55, ALogP 5.26, HBA 6, HBD 0, PSA 52.41, QED 0.46
Compound (SMILES): CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1.Cl
InChIKey: IUWNWGRVFSARFP-BDQAORGHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 442.99, ALogP 5.91, HBA 6, HBD 0, PSA 52.41, QED 0.39
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
InChIKey: UFZQKWQOEXXMRC-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.49, ALogP 5.22, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
InChIKey: MUBBINBGCICILP-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 366.51, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.75
Compound (SMILES): CN(C)CCC[C@@](O)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BHDKRQLGMSJVTR-GOSISDBHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by NMR titration assay
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.83, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: UUWIYANOKPHUQZ-NTZARQNWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 731.59, ALogP 3.59, HBA 7, HBD 3, PSA 158.82, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](S(=O)(=O)[O-])[C@@H]2O)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.[Na+]
InChIKey: ZHHWZHXFCBJLLJ-ZIAFEUFESA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against blocking of Selectin P during migration of inflammatory cells to inflammatory site
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 973.31, ALogP 5.17, HBA 16, HBD 9, PSA 271.59, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC1CCCCC1)C(=O)NCc1ccccn1
InChIKey: DVFOMRWKCHJPKR-JTBAOHSFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 614.87, ALogP 4.65, HBA 6, HBD 5, PSA 140.65, QED 0.18
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O)C1Cc2ccccc2C1
InChIKey: DSKXSKYPLRUWNI-QSFUMIHFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned B2 receptor was determined using [3H]BK as radioligand
Measurement: Ki = 9.16 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1064.24
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)Cc2ccccc2)C1
InChIKey: QXEJOEBXRQAVIM-KQGSDPMOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.56, ALogP 4.39, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)cc1
InChIKey: IKZACQMAVUIGPY-HOTGVXAUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 2.5 uM ADP induced human platelet aggregation in platelet rich plasma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.41, ALogP 2, HBA 4, HBD 4, PSA 125.5, QED 0.44
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIKey: WWVGOVDLTMQAQT-RCMKLKEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inactivation rate (Ki) for human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.37, ALogP 3.06, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: BINCYFHKHSPQAO-QFWGAZQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 655.84, ALogP 5.46, HBA 6, HBD 5, PSA 145.44, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1NCCC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: WEEHADTZCAHCEM-KQXFHTIYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F272L
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1182.31
Compound (SMILES): CN1[C@@H]2CC[C@H]1C(c1ccccc1)C(c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-SOAISFHBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine transporter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FDJNTRXHKYKJDR-MLHJIOFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 332.88, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: NTMCWLVMKCDTHZ-UCTOGJPGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 684.84, ALogP 2.62, HBA 7, HBD 5, PSA 183.82, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: OHPKTSOXBVWTEQ-XLXZRNDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 609.72, ALogP 1.54, HBA 7, HBD 5, PSA 180.16, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: WRUHWQXCPXORMB-HJOGWXRNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.68, ALogP 1.36, HBA 7, HBD 4, PSA 177, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: AYCYZZNXUWCCBA-CQJMVLFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 581.71, ALogP 1.62, HBA 7, HBD 5, PSA 163.09, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)CC1CCCCC1)C(=O)NCc1ccccn1
InChIKey: DVFOMRWKCHJPKR-YXAWIXKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 49.55 nM (pChEMBL 7.300000190734863)
Descriptors: MW 614.87, ALogP 4.65, HBA 6, HBD 5, PSA 140.65, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12
InChIKey: HTMNHRZEFBOZIL-QEETYVBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 645.76, ALogP 1.57, HBA 7, HBD 5, PSA 180.16, QED 0.19
Compound (SMILES): CCCC[C@@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIKey: VGUKOKATWNDEOI-GBYQISHSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 343.51, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CC[C@@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIKey: LDOYMNHWVXMDAX-WRDXCJKLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.46, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C[C@H]1C2C[C@@H](C)C(C[C@@H]1Cc1ccccc1)N2C
InChIKey: XNYVYLZVMYKJLQ-QWHCDLIESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 301.43, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C[C@@H]1C2C[C@@H](Cc3ccccc3)C(C[C@@H]1Cc1ccccc1)N2C
InChIKey: XXQUTIIQIQULCG-VOZKMPIISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.53, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): C[C@]12C/C(=C/N(CCO)CCO)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: LJUAAXCCTAAITR-UAKGPUTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity with protein kinase C (PK-C) alpha bound to labeled [20-3H]-PDBU at a conc of 30 ug/mL
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 405.58, ALogP 2.74, HBA 5, HBD 3, PSA 81, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C/C=C/c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XETIIHXJGVJJAT-FGXUATOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 681.88, ALogP 6.32, HBA 6, HBD 5, PSA 145.44, QED 0.09
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-RZAIGCCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NDCFGYFBDZLTJB-LJYOZPSBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.72, ALogP 1.06, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@H]2CC[C@@H]1N2C
InChIKey: OMBOXYLBBHNWHL-KBXIAJHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCCCCC(=O)OC[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: ZWSGCDVERATBCU-NOPGXUSGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 396.57, ALogP 4.81, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): CCCCCCCC(=O)OC[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: ZWSGCDVERATBCU-JDDNKDTNSA-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 396.57, ALogP 4.81, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-TYZONEIPSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29888 nM (pChEMBL 4.525000095367432)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc2ccc(Cc3ccccc3)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIKey: BYRCZGYBELHSMY-ANJYFKMSSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1006.26
Compound (SMILES): O=C1C[C@@H]2C(=O)CC[C@H]2[C@@H]2CC[C@H]3CCCC[C@@H]3[C@@H]12
InChIKey: XKNHIHRKJHCNKI-GBDSDXLESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 260.38, ALogP 3.39, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CECSFCKUXJBSMW-IWEWVUNSSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 451.65, ALogP 5.27, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): C[S+](CCCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FGPWZIMWVDXAEM-OZQHBPARSA-M
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibitory activity against rabbit lung indole N-methyl-transferase by using S-adenosyl-L-[methyl-3H]-methionine as radioligand.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 469.59, ALogP 1.78, HBA 8, HBD 4, PSA 135.1, QED 0.23
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-ZRNYENFQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against Dopamine transporter using 0.5 nM [3H]WIN-35428 as radioligand
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)[O-])[C@@]3(C)CC[C@@H]12.[Na+]
InChIKey: YUWHODIVIHOSHO-ULLJXSFRSA-M
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 333.47, ALogP 3.55, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHEBOZJGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]WIN-35428 binding in rat caudate-putamen
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCN(CC)C(=O)C[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SWADDJASDXOIKA-QOQWDMMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 402.62, ALogP 4.72, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFNRQMKMRMLZTP-NGTAMTFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 819.02, ALogP 2.6, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: AJSUGOHRKILWCK-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 761.97, ALogP 3.7, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-UHXSMRHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KEQGMZSOWIMVMX-KNMMNBRNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1225.38
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SVSKWIOARLZLTB-JVDOQQLISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1302.47
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AATIFZUMRHSDJB-BKYJBQPSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1269.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-XNOQAKMASA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1279.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZGMIASWPKEYNA-CDMMCNGGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 1203.37
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JSOGMSMRQPKZMU-PBDMPTIOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1104.24