lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)nc1C
InChIKey: GIRYAYGMNFUMBE-HNNXBMFYSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 298.39, ALogP 2.26, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): NCC(=O)N1c2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: JHHVIEWVEFESTL-KRWDZBQOSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 2.67, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): COC1Cc2ccccc2C2(CCN(C)CC2)O1
InChIKey: BMBFJAYAIYTGJO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 247.34, ALogP 2.15, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COC1Cc2ccccc2C2(CCN(c3ccccc3)CC2)O1
InChIKey: QOPCQWIYBCZLLN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.73, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1
InChIKey: UCANOSVRVFBCJE-ZXPTYKNPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 541.53, ALogP 5.61, HBA 5, HBD 0, PSA 58.03, QED 0.35
Compound (SMILES): O=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GIBIHHYTFHYKOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 307.39, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)oc(=O)c12
InChIKey: DALRBTWTKYAUTR-SGRBOOSSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.43, ALogP 3.42, HBA 8, HBD 1, PSA 115.34, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccnc(C5CC5)n4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: KZOCPKGKWWVYGY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 572.11, ALogP 6.71, HBA 7, HBD 3, PSA 109.26, QED 0.22
Compound (SMILES): COc1nccc(NC(=O)c2cc3c(OCCC4CCCCN4)c(-c4cc(C)cc(C)c4)c(O)nc3cc2Cl)n1.O=C(O)C(F)(F)F
InChIKey: LBWJQRNUUJJYSJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 562.07, ALogP 5.84, HBA 8, HBD 3, PSA 118.49, QED 0.25
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(Cl)s3)oc(=O)c12
InChIKey: CMLDUDYCFNNJRL-DNQSNQRASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.88, ALogP 4.16, HBA 6, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)C(CC1CCCCO1)CCCCCC2
InChIKey: XXSASKYQBJOXAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.59, ALogP 6.44, HBA 4, HBD 1, PSA 59.67, QED 0.59
Compound (SMILES): O=c1c2c(oc(O)c1C(C1CC1)C1CC1)CCCCCCC2
InChIKey: RAJAGPFIFOGMKR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 302.41, ALogP 4.3, HBA 3, HBD 1, PSA 50.44, QED 0.91
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C1OC12
InChIKey: ZOFNWUWNUYEKIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 509.74, ALogP 3.02, HBA 7, HBD 2, PSA 88.39, QED 0.31
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): CCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: FOUQIXNUUYCGAU-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 423.47, ALogP -0.67, HBA 10, HBD 3, PSA 140.61, QED 0.51
Compound (SMILES): CCCCc1nn(-c2cc(N)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: GLTYNPXQHRLWBC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 650.59, ALogP 6.1, HBA 8, HBD 2, PSA 129.08, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1Cl)c1ccccc1
InChIKey: ABUAYXONELMOKH-HMILPKGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 490, ALogP 5.93, HBA 3, HBD 3, PSA 83.22, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: GHIDKVHNTGDVEL-XDBZFTIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 524.45, ALogP 6.58, HBA 3, HBD 3, PSA 83.22, QED 0.24
Compound (SMILES): CCCc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: PYVHFLBHYDIFFT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.32, ALogP 3.06, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): C1=Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: AQLWUHZFNYOSNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 291.39, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)c1ccc(COC(=O)C2=CSC3CC(=O)N23)cc1
InChIKey: AJNSNXSPRVLBET-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.34, ALogP 1.66, HBA 6, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(F)cccc3C(F)(F)F)CC2)CC1
InChIKey: XBGWFPDHOIKUGB-NQUVTRGKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.48, ALogP 6.75, HBA 4, HBD 0, PSA 45.14, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccnc(C)n4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: NRPXGBRQVHTXED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 546.07, ALogP 6.14, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(Br)s3)oc(=O)c12
InChIKey: LWZIKKOZFXGOPM-DNQSNQRASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CCN(C(C)=O)C(C)=O)cn2C(C)=O
InChIKey: YGCMPDNVNSINCG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.36, ALogP 2.25, HBA 5, HBD 0, PSA 68.61, QED 0.87
Compound (SMILES): O=C1c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C(=O)N1O
InChIKey: DMLLKLSVYCLGQY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.33, ALogP 3.94, HBA 3, HBD 3, PSA 89.19, QED 0.29
Compound (SMILES): NN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O
InChIKey: GROIMOJMDVEEMB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 340.34, ALogP 3.43, HBA 3, HBD 3, PSA 94.98, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PARJXHXDPQTXJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.93, ALogP 5.27, HBA 8, HBD 2, PSA 115.17, QED 0.32
Compound (SMILES): CCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: SJZFDIQTLVHZRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: BJWJZTDHDARRCW-LFYBBSHMSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 267.33, ALogP 3.35, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1
InChIKey: BLFNMJZPMMPOHK-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 266.34, ALogP 4.29, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JZZPPRDYLSARBF-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 320.31, ALogP 5, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC4)cc3c(Nc3ccccc3O)c2c1
InChIKey: QFRLYNKFWLURMD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 566.71, ALogP 5.69, HBA 7, HBD 4, PSA 109.83, QED 0.14
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]2O[C@@H]21
InChIKey: JNVKQSOQWWXEJT-IPJQOSJUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards human Adenosine A3 receptor in CHO cell
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.72, ALogP 2.11, HBA 8, HBD 2, PSA 106.49, QED 0.3
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CC1
InChIKey: KHXJCLMSOWKPMR-KRUMMXJUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 547.93, ALogP 5.44, HBA 5, HBD 1, PSA 71.16, QED 0.31
Compound (SMILES): COc1ccc(COC(=O)C2=CSC3CC(=O)N23)cc1
InChIKey: OKODZAMMZXTLOD-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.33, ALogP 1.89, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cc(Br)cs3)oc(=O)c12
InChIKey: RIYKVAQTTDBDMI-NWALNABHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccc2ccc3c(c2c1)CC(CNC(C)=O)CO3
InChIKey: LIERNWCQAQMEAW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 285.34, ALogP 2.54, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COC(=O)CC(CC(=O)OC)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: CLOPZLJEKHXXMC-ZLGWQISGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 213.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 553.66, ALogP 3.63, HBA 7, HBD 3, PSA 135.82, QED 0.3
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1C(=O)O
InChIKey: VKDPOXLXRQRSKD-FHZHWYMKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 521.66, ALogP 4.78, HBA 4, HBD 4, PSA 120.52, QED 0.42
Compound (SMILES): C=CCc1c(O)ccc2cccc(CCNC(=O)CC)c12
InChIKey: WQEBNAQOYYUVMN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 283.37, ALogP 3.34, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)NC(/C=C/c3ccccc3)C(Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)cc1
InChIKey: VMQAFJPSEXTGNA-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 561.68, ALogP 5.88, HBA 5, HBD 3, PSA 114.5, QED 0.11
Compound (SMILES): CCOc1cccc(-c2ccc(C(=O)NC(/C=C/c3ccccc3)C(Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)c1
InChIKey: PPBGNSZPDCEZLQ-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 561.68, ALogP 5.88, HBA 5, HBD 3, PSA 114.5, QED 0.11
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)NC(/C=C/c2ccccc2)C(Cc2cccc(C(=N)N)c2)C(=O)OC)cc1
InChIKey: RBJXGXOXVKHFAX-LTGZKZEYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 561.68, ALogP 5.88, HBA 5, HBD 3, PSA 114.5, QED 0.11
Compound (SMILES): CCCC(=O)NOCc1cccc2ccc(OC)cc12
InChIKey: MONQBFBPGRMIAN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 273.33, ALogP 3.2, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)cc2C)cc1
InChIKey: GPZQBDMYLAHRAE-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against recombinant HIV-1 protease using spectrofluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.68, ALogP 3.76, HBA 6, HBD 3, PSA 116.17, QED 0.32
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3sccc3Br)oc(=O)c12
InChIKey: HZXGEINRUVWDDH-NWALNABHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): CNC(=O)NCCc1coc2ccc(OC)cc12
InChIKey: UXXUGNLLQGBVMX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 248.28, ALogP 1.91, HBA 3, HBD 2, PSA 63.5, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1)C1=CS[C@H]2CC(=O)N12
InChIKey: OMJGXEJCUBQYOZ-LBPRGKRZSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 261.3, ALogP 1.88, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3N2)cc1OC
InChIKey: YZIVOOSZLQIMSY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.31, ALogP 2.56, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccsc1)C(C)(C)C)CC2
InChIKey: QMVDETQCAYXARE-HXUWFJFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.56, ALogP 3.85, HBA 5, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1cccs1)C(C)(C)C)CC2
InChIKey: RYPYLHGKDFBLIZ-HXUWFJFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 402.56, ALogP 3.85, HBA 5, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1nccs1)C(C)(C)C)CC2
InChIKey: YGPCRRKKELXRHI-LJQANCHMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.55, ALogP 3.25, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(Cl)ncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CVMKVPXEOFJAJA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 566.49, ALogP 6.48, HBA 7, HBD 3, PSA 109.26, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)on4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: XYUFLLYVHSNLBE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 535.04, ALogP 6.34, HBA 7, HBD 3, PSA 109.51, QED 0.25
Compound (SMILES): CCn1nccc1NC(=O)c1cc2c(OCCC3CCCCN3)c(-c3cc(C)cc(C)c3)c(O)nc2cc1Cl.O=C(O)C(F)(F)F
InChIKey: CGAFDVXOFCPEJX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 548.09, ALogP 6.26, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): CC(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1
InChIKey: CSOVRHGSAPSVOO-CPCREDONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity evaluated at melanocortin 1 receptor (MC1R) of mouse HEK293 cells
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 695.83, ALogP 1, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C(\Sc3ccccc3)c3ccccc3)oc(=O)c12
InChIKey: TWRQBRVURSKLQV-UEIJICEPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) herpes protease was determined using quenched fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.57, ALogP 5.57, HBA 6, HBD 1, PSA 72.2, QED 0.31
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)C=C(c3cccs3)c3cccs3)oc(=O)c12
InChIKey: VRXLLJLYQUWRJL-LBPRGKRZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.56, ALogP 4.99, HBA 7, HBD 1, PSA 72.2, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NCCc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: LLTRQQAHQVMWFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.49, ALogP 3.75, HBA 3, HBD 4, PSA 91.17, QED 0.36
Compound (SMILES): CC(=O)NCCc1coc2cnccc12
InChIKey: YDENCAJMVGJQGJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 204.23, ALogP 1.51, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): O=C(O)C(=O)Nc1ccsc1C(=O)O
InChIKey: FWYVBNVUABXDKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 215.19, ALogP 0.47, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4nncs4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: JUSLHADVHBEUSX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 538.07, ALogP 5.89, HBA 8, HBD 3, PSA 109.26, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4nc[nH]n4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: DOLAQTUIMNHSMM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 521.02, ALogP 5.16, HBA 7, HBD 4, PSA 125.05, QED 0.27
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1c(O)nc1ccc([N+](=O)[O-])cc12
InChIKey: RXAIKPJKKYQFCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of prostaglandin G/H synthase 1 enzyme from ram seminal vesicles by spectrophotometric method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 399.39, ALogP 2.14, HBA 8, HBD 2, PSA 154.24, QED 0.39
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2ccccc23)cc1
InChIKey: XEDYSHNIVSNKMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 293.41, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=C(Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1)c1ccc(F)cc1
InChIKey: KKXVTWMZBHYBBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.53, ALogP 5.94, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): CCNC(=O)NCCc1coc2ccc(OC)cc12
InChIKey: FJABFEXHCRHOTN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 262.31, ALogP 2.3, HBA 3, HBD 2, PSA 63.5, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1
InChIKey: TXPXYYZHXXMCQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.57, ALogP 5.73, HBA 4, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): COc1ccc2cccc(CCNC(N)=O)c2c1
InChIKey: IHVFNBGROTYVJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.29, ALogP 2.06, HBA 2, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): COc1ccc2cccc(C(O)CNC(C)=O)c2c1
InChIKey: MNUFAFDKEDBEAN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 259.31, ALogP 2.02, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): C#CCOc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: HXGUNAZOQDGMJT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.33, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1cccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)c1
InChIKey: QGDWEQNFZAABJR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 580.73, ALogP 5.99, HBA 7, HBD 3, PSA 98.83, QED 0.19
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC4)cc3c(Nc3ccccc3)c2c1
InChIKey: LHNWVALUXOHYJY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 550.71, ALogP 5.98, HBA 6, HBD 3, PSA 89.6, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ncccn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: BMXZJFBFLGXCCY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)c2ccccc2N)n1
InChIKey: HWYGMBDTAYATLK-IBGZPJMESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.89, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZXNEAPKBXXMQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 293.37, ALogP 3.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN(C)CCNc1c2cc(NC(=O)CCN3CCCC3)ccc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: YKRVZCROPBYFKJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 545.73, ALogP 4.21, HBA 7, HBD 3, PSA 92.84, QED 0.29
Compound (SMILES): COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C(O)C1O
InChIKey: JHQWAUJPNCVQLC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.51, ALogP 1.53, HBA 9, HBD 5, PSA 163.27, QED 0.14
Compound (SMILES): COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(NC=O)C4=O)C(O)C1O
InChIKey: QLKZDIZWFRTXEH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.52, ALogP 1.31, HBA 9, HBD 5, PSA 166.35, QED 0.16
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(Br)cc1
InChIKey: TVGWXQAGBGCBIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 370.29, ALogP 5.33, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(F)cc1
InChIKey: FJIWMGGJQBHZKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 309.38, ALogP 4.71, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChIKey: XLBIBBZXLMYSFF-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.5, ALogP 4.73, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)n1
InChIKey: LCJVUDOZPLKLBW-ZDUSSCGKSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 270.34, ALogP 1.56, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CCCNC(=O)NCCc1coc2ccc(OC)cc12
InChIKey: WAHGAXYAFSMWOJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 276.34, ALogP 2.69, HBA 3, HBD 2, PSA 63.5, QED 0.85
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: RKPYSYRMIXRZJT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells treated before telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)CNC4=O)C(O)C1O
InChIKey: FDNDTODTDPFKCS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 556.4, ALogP 3.61, HBA 7, HBD 5, PSA 128.97, QED 0.23
Compound (SMILES): COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(O)C4=O)C(O)C1O
InChIKey: MPHLAINIAOGXQY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.49, ALogP 2.04, HBA 9, HBD 5, PSA 157.48, QED 0.18
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3cc(OC)ccc3N2C(=O)CN)n1
InChIKey: VMEXKSSIQARQTD-HNNXBMFYSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 314.39, ALogP 1.96, HBA 4, HBD 2, PSA 84.24, QED 0.88
Compound (SMILES): OC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RKPOCZWYSVSUHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 295.38, ALogP 3.2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3cc(Cl)ccc3N2C(=O)[C@H](C)N)n1
InChIKey: IOJGOMBPHWQRHH-BONVTDFDSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.84, ALogP 2.99, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CCCc1c[nH]c([C@@H]2CCc3ccccc3N2C(=O)[C@H](C)N)n1
InChIKey: KWVSTESWLJOWEE-LRDDRELGSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.42, ALogP 2.73, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): OC1Cc2ccccc2C2(CCN(CCc3ccccc3)CC2)O1
InChIKey: CFDKJDRKXPOFGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.44, ALogP 3.11, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccsc1
InChIKey: GMHDOCXPDYDKOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4nnc(C)s4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: HODVZFQALGQXQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.1, ALogP 6.2, HBA 8, HBD 3, PSA 109.26, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccccn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: JBIGTRCEGGUEEP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): COc1ccc(C)c2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12
InChIKey: ZGROCADQAAMWOR-RZOLNQLPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 575.74, ALogP 5.39, HBA 6, HBD 1, PSA 95.08, QED 0.44
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1N=C(c2ccccc2)S[C@H]1C(=O)O
InChIKey: PCQQDJVLVOLLQJ-VHFSOBRXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was tested for inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 441.51, ALogP 2.4, HBA 6, HBD 3, PSA 119.3, QED 0.55
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CCc3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: JOSQZVCBDGAGHN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 782.75, ALogP 8.09, HBA 8, HBD 2, PSA 132.16, QED 0.11
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)Cc3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: SEUFZRVKVUTIHQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 768.72, ALogP 7.7, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CCCCc1nn(-c2cc(NCc3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: RKXPGJXBXNKDPW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 740.71, ALogP 8.13, HBA 8, HBD 2, PSA 115.09, QED 0.12
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccncc1)C(C)(C)C)CC2
InChIKey: COFVZFLCAOUMJT-OAQYLSRUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 3.19, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCCc1ccccc1)C(C)(C)C)CC2
InChIKey: KCWNVAAECBJOCC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 3.84, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1(CO)CCCC1
InChIKey: WWHBUBCKARODOX-BHDXLSQSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 493.65, ALogP 4.44, HBA 4, HBD 4, PSA 103.45, QED 0.46
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CC2CCC1C2
InChIKey: XTPVNHXXGJMKSP-SXXUMOAZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.66, ALogP 5.32, HBA 3, HBD 3, PSA 83.22, QED 0.51
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCCC1
InChIKey: VHSGXNKZBJSLRB-VGAPYCQSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.68, ALogP 5.86, HBA 3, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(C(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: JOMKXVYAEOFACX-MKCFTUBBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 532.61, ALogP 4.71, HBA 5, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC/C=C1/C[C@](/C=C/C(=O)OC)(CO)OC1=O
InChIKey: BFRVKJXLKYTJQG-OJZIGOAFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.67, ALogP 6.75, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccc[n+]3[O-])CC2)CC1
InChIKey: HSAKOKPUPOVOFH-OLFWJLLRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.51, ALogP 4.54, HBA 5, HBD 0, PSA 72.08, QED 0.23
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75