lovingscience/chembl-v37-raw-activities huggingface dataset:
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 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.88, ALogP 4.16, HBA 6, HBD 1, PSA 72.2, QED 0.69
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: Binding affinity towards human Adenosine A3 receptor wild type
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
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 for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
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-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 650.59, ALogP 6.1, HBA 8, HBD 2, PSA 129.08, QED 0.18
Compound (SMILES): C1=Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: AQLWUHZFNYOSNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.39, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.82
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
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 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PARJXHXDPQTXJY-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 = 1049 nM (pChEMBL 5.980000019073486)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 20.23 nM (pChEMBL 7.690000057220459)
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: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7471 nM (pChEMBL 5.130000114440918)
Descriptors: MW 267.33, ALogP 3.35, HBA 3, HBD 1, PSA 40.54, QED 0.68
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: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 566.71, ALogP 5.69, HBA 7, HBD 4, PSA 109.83, QED 0.14
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 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 521.66, ALogP 4.78, HBA 4, HBD 4, PSA 120.52, QED 0.42
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 561.68, ALogP 5.88, HBA 5, HBD 3, PSA 114.5, QED 0.11
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 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3N2)cc1OC
InChIKey: YZIVOOSZLQIMSY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity evaluated at melanocortin 4 receptor (MC4R) of mouse HEK293 cells
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
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(c3cccs3)c3cccs3)oc(=O)c12
InChIKey: VRXLLJLYQUWRJL-LBPRGKRZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.56, ALogP 4.99, HBA 7, HBD 1, PSA 72.2, QED 0.45
Compound (SMILES): O=C(O)C(=O)Nc1ccsc1C(=O)O
InChIKey: FWYVBNVUABXDKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 in sf-9 cells by spectrophotometric method at 10 uM
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
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), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
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: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 461.53, ALogP 5.94, HBA 4, HBD 2, PSA 79.54, QED 0.49
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: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 457.57, ALogP 5.73, HBA 4, HBD 2, PSA 79.54, QED 0.5
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: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 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: Inhibitory activity against human telomerase
Measurement: EC50 = 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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZXNEAPKBXXMQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
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: Inhibitory activity against human telomerase
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 545.73, ALogP 4.21, HBA 7, HBD 3, PSA 92.84, QED 0.29
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(Br)cc1
InChIKey: TVGWXQAGBGCBIQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.5, ALogP 4.73, HBA 3, HBD 0, PSA 35.53, QED 0.55
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 after telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
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): OC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RKPOCZWYSVSUHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 295.38, ALogP 3.2, HBA 3, HBD 1, PSA 32.7, QED 0.92
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 = 400 nM (pChEMBL 6.400000095367432)
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), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
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 inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CCc3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: JOSQZVCBDGAGHN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 > 10 nM (pChEMBL 8)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1464 nM (pChEMBL 5.829999923706055)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 3234 nM (pChEMBL 5.489999771118164)
Descriptors: MW 491.68, ALogP 5.86, HBA 3, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)[C@H](N)CC(=O)O)c1
InChIKey: FQLSJBIFAGFAMH-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the binding affinity and selectivity by competitive inhibition of radioligands on opioid Mu receptor in guinea pig brain membranes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 521.45, ALogP 3.57, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: BRSNNJIJEZWSBU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NC3CC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: AZYYFHWYSZOACF-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.67, ALogP 4.81, HBA 6, HBD 3, PSA 89.6, QED 0.34
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C)cc12
InChIKey: CPTWVLAYVCBVHT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in human neutrophils PMN assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.56, ALogP 6.89, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(N)C(C)(C)C)CC2
InChIKey: KIHNECZDBGFQBD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 1.96, HBA 4, HBD 1, PSA 64.79, QED 0.93
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C#N)cc12
InChIKey: SUKVIVOMWMMGLN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in human neutrophils PMN assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.54, ALogP 6.45, HBA 4, HBD 1, PSA 75.25, QED 0.3
Compound (SMILES): CC1=C(Sc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C2C(=O)NC(N)=NC2N1
InChIKey: OMHZMMMKMRPSKH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate Synthase from Lactobacillus casei
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.47, ALogP 0.05, HBA 8, HBD 6, PSA 183.21, QED 0.32
Compound (SMILES): COC[C@@H]1CCCN1NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: ZGATUVIZAFWRTP-ZFGQXSPLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 6899 nM (pChEMBL 5.159999847412109)
Descriptors: MW 508.66, ALogP 4.16, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCO)c1=O
InChIKey: PRHQVRHTDTWYNL-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]CGS-21680
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.27, ALogP 1.46, HBA 7, HBD 1, PSA 82.05, QED 0.62
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O
InChIKey: RYRJXPYUPNGOSS-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]CGS-21680
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 335.37, ALogP 0.82, HBA 7, HBD 1, PSA 87.84, QED 0.57
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)ncnc31)C(O)C2O
InChIKey: USWIYPRHODPZSP-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: ISZYFLVJJCPYGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Bnding affinity in membrane of CHO cell stably expressing recombinant human Adenosine A3 receptor using [3H]8-ethyl-4-methyl-2-phenyl-(8R)-4,5,7,8-tetrahydro-1H-imidazo[2,1-i]-purin-5-one as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Nc1ccccc1)C(C)(C)C)CC2
InChIKey: QMUHEOGCJOCLKU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.5, ALogP 4.12, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1ccc(F)c(Br)c1)CC2
InChIKey: ASKXKLWUDBSGDD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 541.42, ALogP 4.53, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIKey: FECNHWUMLHYCRX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in human neutrophils PMN assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.43, ALogP 7.34, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](NCc1ccccc1)C(C)(C)C)CC2
InChIKey: SKPVBSAZFYVNSU-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.53, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccccc1)C(C)(C)C)CC2
InChIKey: SKPVBSAZFYVNSU-JOCHJYFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.53, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCc1ccccc1)C(C)(C)C)CC2
InChIKey: SKPVBSAZFYVNSU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.53, ALogP 3.79, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NC(=O)c1ccccc1)C(C)(C)C)CC2
InChIKey: ITVQLBQPSFRCEZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 3.43, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(Cc1ccccc1)Cc1ccccc1
InChIKey: ODNWZAVHDMCYGF-QOLHOBSOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 589.78, ALogP 6.99, HBA 3, HBD 3, PSA 83.22, QED 0.19
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCCO)c1=O
InChIKey: DPSACRPAGXGNKE-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]CGS-21680
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.3, ALogP 1.85, HBA 7, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIKey: HDLDKTIFZITSKM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.42, ALogP 4.94, HBA 4, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1O
InChIKey: YKZVFJYBIIABAI-BXSQOIFUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 493.65, ALogP 4.44, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1CCCCC[C@@H]1O
InChIKey: KIXBAMWWWCWCCH-GOXHQBBPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 507.68, ALogP 4.83, HBA 4, HBD 4, PSA 103.45, QED 0.42
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2cccc(OC)c2)cc1
InChIKey: SRJFMCQYJFRTOX-XMHGGMMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 547.66, ALogP 5.49, HBA 5, HBD 3, PSA 114.5, QED 0.13
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-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 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: ODNJTVUXNSNHFF-URPRIDOGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 413.6, ALogP 6.35, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): COC[C@H]1CCCN1NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: ZGATUVIZAFWRTP-OWRFIYDKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 508.66, ALogP 4.16, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: QISLIVQOJUGEHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 496.6, ALogP 5.01, HBA 6, HBD 3, PSA 117.87, QED 0.52
Compound (SMILES): COC(=O)C1(NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OC2C3CC4CC(C3)CC2C4)CCCCC1
InChIKey: QPMVKCGOVAJPQD-NLEJNHMSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.69, ALogP 5.01, HBA 5, HBD 3, PSA 109.52, QED 0.43
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1(C(=O)O)CCCCC1
InChIKey: JDPFRXJCWCXTRX-DYMXBBCQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.66, ALogP 4.92, HBA 4, HBD 4, PSA 120.52, QED 0.41
Compound (SMILES): CCCCc1nn(-c2ccc(NCc3ccccc3)cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: XPPJVUIRMNIDDN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 774.26, ALogP 8.49, HBA 8, HBD 2, PSA 115.09, QED 0.12
Compound (SMILES): CCCCc1nn(-c2ccc(C(=O)OCC)cc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: FYOJOPPNONIVSF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 669.2, ALogP 6.14, HBA 10, HBD 1, PSA 138.59, QED 0.19
Compound (SMILES): CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: KHXVFMOMODNRAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 11.15 nM (pChEMBL 7.949999809265137)
Descriptors: MW 269.27, ALogP 1.34, HBA 8, HBD 1, PSA 100.06, QED 0.59
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: IQPCKCRISVNMGJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 740.2, ALogP 7.23, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NVIPLOWTLXCBSA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 512.96, ALogP 5.66, HBA 8, HBD 2, PSA 115.17, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OLJJUIWQSVLKJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(O)cc3Cl)oc(=O)c12
InChIKey: PULUHVZDROWOMY-RWCYGVJQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.85, ALogP 3.81, HBA 6, HBD 2, PSA 92.43, QED 0.66
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC(/C=C/c2ccccc2)C(Cc2cccc(C(=N)N)c2)C(=O)OC)cc1
InChIKey: KJRMSZFCCVITKM-LTGZKZEYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 545.68, ALogP 6.04, HBA 4, HBD 3, PSA 105.27, QED 0.12
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)N(C)C)CC2
InChIKey: BUSFYSZBJQDBAF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 2.76, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3)c2=O)c1
InChIKey: FCLWXVYCHNZJCI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 696.27, ALogP 7.09, HBA 9, HBD 2, PSA 141.39, QED 0.15
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccc(C)cc2)cc1
InChIKey: LPFASJPXYLLRNZ-DEDYPNTBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.66, ALogP 5.79, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2OC)cc1
InChIKey: AINQVQKSQFDZMT-HMMYKYKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human Thrombin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 547.66, ALogP 5.49, HBA 5, HBD 3, PSA 114.5, QED 0.13
Compound (SMILES): Cc1nc(-c2ccccc2)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: QHHGCBRDJMDQEW-DHLKQENFSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 579.71, ALogP 6.54, HBA 5, HBD 0, PSA 52.57, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)C(C)(C)C)CC2
InChIKey: QBEZKPQJLYALCQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 381.52, ALogP 4.49, HBA 3, HBD 0, PSA 38.77, QED 0.77