lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: GNJCUHZOSOYIEC-GAROZEBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from MOR (unknown origin) expressed in human 293T cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 461.47, ALogP -0.89, HBA 9, HBD 5, PSA 149.15, QED 0.36
Compound (SMILES): CCCCCCCC(=O)NS(=O)(=O)Nc1ccccc1-c1ccc(Cn2c(C(=O)O)cnc2CCCC)cc1
InChIKey: DGWJOAAMYSRFCC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 554.71, ALogP 5.77, HBA 6, HBD 3, PSA 130.39, QED 0.19
Compound (SMILES): CC(C)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccccc1
InChIKey: KMRMUJAZIVSBBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.55, ALogP 6.64, HBA 5, HBD 1, PSA 70.32, QED 0.13
Compound (SMILES): OCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: BSMQFXOOMVGQQY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 360.22, ALogP 2.94, HBA 6, HBD 3, PSA 82.96, QED 0.65
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)cc23)c1
InChIKey: OJRQYIAKSVOWNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.35, ALogP 3.67, HBA 7, HBD 2, PSA 75.2, QED 0.54
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: OLUSLTRDXUCJBO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity of [3H]- RA to baculovirus expressed human RAR alpha
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 436.58, ALogP 7.83, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: UXOKQJFJAHWGFK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity of [3H]- RA to baculovirus expressed human RAR alpha
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.51, ALogP 7.12, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)cccc2n1
InChIKey: JFKBXPBXBYWOBQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 3.19, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: UDMCMALCRGIISA-ZCFIWIBFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 268.24, ALogP 3.32, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: KRIXIBKMOZRKEW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 495.6, ALogP 4.03, HBA 6, HBD 2, PSA 118.36, QED 0.44
Compound (SMILES): COc1ccc2nc(C)nc(O)c2c1Sc1ccncc1
InChIKey: IDCGBCGEKKOBFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.36, ALogP 3.2, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)c(C)ccc2n1
InChIKey: BBSFBEFZYNIEPZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.36, ALogP 3.5, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): CCCN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: LBZVKDVSMIHVGK-MLGOLLRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 364.41, ALogP 4.81, HBA 3, HBD 0, PSA 25.24, QED 0.76
Compound (SMILES): CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
InChIKey: PKEIDYXLROUJLQ-QMTHXVAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.36, ALogP 4.49, HBA 3, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-HIXSDJFHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR alpha
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: MGRDXXASCDIXBK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.6, ALogP 4.14, HBA 6, HBD 1, PSA 98.13, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MZHLINRYBSMUHH-GFMRDNFCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.47, ALogP 5.13, HBA 3, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: OJDSOSFISMWFJO-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.53, ALogP 5.83, HBA 3, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): CSc1ccc(Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: GTCWHZLORAMXKL-DHZHZOJOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonistic activity at Prostanoid EP1 receptor in human was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.38, ALogP 4.1, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: MCZDFWOPLACFDA-QMTHXVAHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 336.36, ALogP 4.03, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-NJNXFGOHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR alpha
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): NC1=Nc2c(F)cccc2[C@H]2CCC[C@@]12F
InChIKey: TWMYBFDRSSSTJE-PELKAZGASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 222.24, ALogP 2.8, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LJILRHZZUWHKEE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.65, ALogP 4.81, HBA 7, HBD 2, PSA 119.39, QED 0.26
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: KPVDIIPFHYNTLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.97, ALogP 5.47, HBA 6, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)N[C@@H]1CCCC[C@H]31
InChIKey: AECUUHUGTSTYSJ-PRHODGIISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.3, ALogP 4.41, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): C[C@H]1N(C)c2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
InChIKey: IOUKYANHUBKAIN-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 324.35, ALogP 3.67, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): C[C@H]1Nc2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
InChIKey: WHJQDVRYEXYKBA-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.32, ALogP 3.65, HBA 3, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C1(C)C
InChIKey: GVRLVMHEBSAKOX-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 296.29, ALogP 4.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C)CC1)C(C)=O
InChIKey: METKAKBIYIJIEG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491.64, ALogP 2.5, HBA 5, HBD 2, PSA 80.91, QED 0.46
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
InChIKey: YXFRGFFRCABTFT-NOZJJQNGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 322.33, ALogP 4.01, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F
InChIKey: KPZWVCKSXOJCDJ-KNQAVFIVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.91, ALogP 5.04, HBA 3, HBD 2, PSA 50.41, QED 0.68
Compound (SMILES): C[C@H]1CC[C@@H]2[C@H](C1)c1cc3c(C(F)(F)F)cc(=O)n(C)c3cc1N2C
InChIKey: YQTCSWKPQXVKOV-FIXISWKDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.38, ALogP 4.28, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](C(N)=O)c1ccccc1
InChIKey: HQJDPWUHNHPHKG-CQJMVLFOSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 517.63, ALogP 1.74, HBA 6, HBD 5, PSA 146.44, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIKey: IZXMGPHRTJQLGQ-FWEHEUNISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 610.55, ALogP 2.37, HBA 6, HBD 5, PSA 146.44, QED 0.19
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)C2=O
InChIKey: RFSKUVFQDFUOII-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 620.53, ALogP 3.02, HBA 9, HBD 0, PSA 130.6, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: QBBPIOZJQQZCKA-YRCZKMHPSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 607.76, ALogP 3.28, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: ZOUZGEDULMUYIW-ZJZGAYNASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki ~ 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 5, PSA 146.44, QED 0.27
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CN(C)CCN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: HTUBDSNBHLULPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 401.31, ALogP 3.53, HBA 6, HBD 1, PSA 57.18, QED 0.68
Compound (SMILES): C(=NC1CCCCC1)=NC1CCCCC1
InChIKey: QOSSAOTZNIDXMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 206.33, ALogP 3.83, HBA 2, HBD 0, PSA 24.72, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2ccccc2)c1)C(N)=O
InChIKey: HUPMEFWUWBYIQC-YRCZKMHPSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 607.76, ALogP 3.28, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)c2)cc1
InChIKey: GCBWBVFGRKXUJF-CUPIEXAXSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 621.78, ALogP 3.59, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): CC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: FQKOMYRVAJEDBJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.68, ALogP 3.97, HBA 6, HBD 2, PSA 114.82, QED 0.21
Compound (SMILES): CC(=O)N(Cc1ccccc1C)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: WOVHRORTUHOAOD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 537.71, ALogP 4.37, HBA 4, HBD 2, PSA 71.68, QED 0.32
Compound (SMILES): C[C@H]1CC[C@H]2Nc3cc4c(cc3[C@H]2C1)c(C(F)(F)F)cc(=O)n4C
InChIKey: APDOEOQZQMSOFL-IMSIIYSGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.36, ALogP 4.26, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: RQAUGLBHXXRTOP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 495.6, ALogP 3.94, HBA 7, HBD 1, PSA 107.36, QED 0.43
Compound (SMILES): OCCN(CCO)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: YQPDGPGZDSDTPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 461.36, ALogP 2.62, HBA 8, HBD 4, PSA 106.43, QED 0.32
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)c1
InChIKey: BGPOQKXCTILWFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 429.32, ALogP 3.28, HBA 7, HBD 2, PSA 75.2, QED 0.62
Compound (SMILES): CC(C)Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: QTAWUHCBBXBDLA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.45, ALogP 5.11, HBA 5, HBD 1, PSA 70.32, QED 0.26
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: TWPGGMFJTGIQQP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 481.57, ALogP 3.85, HBA 6, HBD 2, PSA 118.36, QED 0.45
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: KVYDHNRTMQZMAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 545.66, ALogP 5.02, HBA 7, HBD 1, PSA 107.36, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: BNECOBGISSOLPT-VXKWHMMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.52, ALogP 4.01, HBA 3, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): CCNC(=O)Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: GQKNIAQETLRCON-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 494.45, ALogP 4.43, HBA 5, HBD 2, PSA 99.42, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccccc1
InChIKey: MHHVHHXUMOLHOJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 563.53, ALogP 5.09, HBA 6, HBD 1, PSA 104.46, QED 0.15
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: VCOHBTMCODPNLQ-FCDQGJHFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 4234 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.45, ALogP 4.96, HBA 3, HBD 2, PSA 69.89, QED 0.47
Compound (SMILES): CCC1CCN(C(=O)[C@H](Cc2ccc(N)cc2)NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCOCC2)CC1
InChIKey: JIJKJXKLEUTUHU-CDZUIXILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 634.85, ALogP 3.56, HBA 8, HBD 3, PSA 129.89, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: BNECOBGISSOLPT-FCHUYYIVSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.52, ALogP 4.01, HBA 3, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: DAGCAMFZZCLQGL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 423.37, ALogP 3.87, HBA 5, HBD 1, PSA 84.31, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: SEQPSYZYWRUUHP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 465.4, ALogP 4.25, HBA 5, HBD 1, PSA 87.39, QED 0.29
Compound (SMILES): CNCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21
InChIKey: CPOOHEFDLFLVBA-RISCZKNCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 247.32, ALogP 2.38, HBA 3, HBD 2, PSA 50.41, QED 0.84
Compound (SMILES): CNCCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21
InChIKey: RHGIHOAEILTQBV-DOMZBBRYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.34, ALogP 2.43, HBA 3, HBD 2, PSA 50.41, QED 0.88
Compound (SMILES): NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: TXHAPORLDDIXMY-UYAOXDASSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.92, ALogP 4.95, HBA 3, HBD 2, PSA 50.41, QED 0.71
Compound (SMILES): NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@]12F
InChIKey: MQCLHYQSXIPQDZ-SKDRFNHKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 238.69, ALogP 3.32, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): NC1=Nc2ccccc2[C@H]2CCC[C@@]12F
InChIKey: JJYMKEKAYFWALD-SKDRFNHKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 204.25, ALogP 2.66, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CCCn1c(=O)n(CCc2ccc(N)cc2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
InChIKey: KODAKUZWJVEWJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 463.49, ALogP 2.25, HBA 8, HBD 3, PSA 145.23, QED 0.32
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: BWUYRIOKOVJIHN-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 425.55, ALogP 2.71, HBA 4, HBD 3, PSA 101.29, QED 0.52
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)OC(C(=O)O)(c1ccccc1)O2
InChIKey: RXDJJTGXVFZBTB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to Angiotensin II receptor, type 1 in rabbit aorta binding assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 429.48, ALogP 4.45, HBA 6, HBD 1, PSA 86.47, QED 0.49
Compound (SMILES): CCOC(=O)C(=O)Nc1ccccc1C#N
InChIKey: LYNISAGITOKJKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.06, HBA 4, HBD 1, PSA 79.19, QED 0.59
Compound (SMILES): CC(=O)N(Cc1ccccc1Cl)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: HEGGNUSNVKNEOF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 558.13, ALogP 4.72, HBA 4, HBD 2, PSA 71.68, QED 0.3
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(NCc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: CBGQPZWENDUDMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 513.49, ALogP 5.9, HBA 5, HBD 1, PSA 70.32, QED 0.15
Compound (SMILES): COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C2CCCCC2)CC1)C(C)=O
InChIKey: HCKQHXNWJMHBJT-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C2CCCCC2)CC1)C(C)=O
InChIKey: HCKQHXNWJMHBJT-MUUNZHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): CC(=O)N(Cc1ccccc1Cl)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1
InChIKey: CBCYNWHALJOBSG-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 564.17, ALogP 4.85, HBA 4, HBD 2, PSA 71.68, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(N)=O
InChIKey: SWSGGJCLZRKYQH-FWEHEUNISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 679.72, ALogP 1.84, HBA 9, HBD 5, PSA 189.81, QED 0.11
Compound (SMILES): COc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1
InChIKey: NHXBRMTYDNOYDY-SUGCFTRWSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 637.78, ALogP 3.29, HBA 7, HBD 5, PSA 155.67, QED 0.13
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)cc1
InChIKey: KNBUMBGSBPCJDJ-SUGCFTRWSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 637.78, ALogP 3.29, HBA 7, HBD 5, PSA 155.67, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(N)c2)cc1)C(N)=O
InChIKey: WZWJMQITDGALOZ-YRCZKMHPSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 622.77, ALogP 2.86, HBA 7, HBD 6, PSA 172.46, QED 0.11
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(=O)O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: UYDVNKJJPDMLSG-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 423.51, ALogP 4.9, HBA 4, HBD 2, PSA 96.19, QED 0.51
Compound (SMILES): CN1CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc21
InChIKey: SVBHSODGQZPTDM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 282.26, ALogP 2.55, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CN1c2cc3c(cc2[C@H]2CCCC(C)(C)[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: NJDIGNMRUNIBPJ-ZMZPIMSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 364.41, ALogP 4.67, HBA 3, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CC1(C)CCC[C@@H]2c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@@H]21
InChIKey: NAVDQABRJNDCJC-ABKXIKBNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.36, ALogP 5.05, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NCC3
InChIKey: BFUUUITWLAZRBL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 268.24, ALogP 2.53, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): CCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: GLIFUSMUFJYVMG-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.31
Compound (SMILES): CCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: FCWJGEDDKBUMAI-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.55, ALogP 6.22, HBA 3, HBD 1, PSA 58.89, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)CN1CCCCCC1=N2
InChIKey: ZSYBVMLBRRAALN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 234.73, ALogP 3.76, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)SC(C(=O)O)(c1ccccc1)S2
InChIKey: DUBTZNCRYQSXDY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to Angiotensin II receptor, type 1 in rabbit aorta binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.61, ALogP 5.88, HBA 6, HBD 1, PSA 68.01, QED 0.39
Compound (SMILES): NCC(CC(=O)O)c1cc2ccccc2o1
InChIKey: SRLRWPSSQWUHQC-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 219.24, ALogP 1.95, HBA 3, HBD 2, PSA 76.46, QED 0.82
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)SC(c1ccccc1)(c1nn[nH]n1)S2
InChIKey: MWNBFYOQHQZLGD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to Angiotensin II receptor, type 1 in rabbit aorta binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 485.64, ALogP 5.35, HBA 8, HBD 1, PSA 85.17, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(N)=O
InChIKey: NSODVOFWHFOGLP-XUJYPJAKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 531.66, ALogP 1.61, HBA 6, HBD 5, PSA 146.44, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NSODVOFWHFOGLP-FWEHEUNISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki ~ 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 531.66, ALogP 1.61, HBA 6, HBD 5, PSA 146.44, QED 0.21
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N)c(I)c2)c1=O
InChIKey: FDRHECYWNARKHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain membrane(KD)
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 589.39, ALogP 2.86, HBA 8, HBD 3, PSA 145.23, QED 0.2
Compound (SMILES): Cc1ccc(CCNc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIKey: WPJSVTWGBMKFBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.54, ALogP 6.26, HBA 5, HBD 1, PSA 70.32, QED 0.13
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: FBJUMKRFTWRRAE-LYBHJNIJSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.34, ALogP 5.72, HBA 3, HBD 2, PSA 69.89, QED 0.37
Compound (SMILES): Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: IRYDQALSBKMVMT-WEMUOSSPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.45
Compound (SMILES): CC(=O)N(C)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: CZVUUZSFHSVFQZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.58, ALogP 2.5, HBA 4, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): CN(CC(O)CO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: QSUNZQDMCQHQDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 404.27, ALogP 2.32, HBA 7, HBD 3, PSA 94.4, QED 0.58
Compound (SMILES): OCC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OJFNYXBTRFDYPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 390.24, ALogP 2.3, HBA 7, HBD 4, PSA 103.19, QED 0.51
Compound (SMILES): c1ccc2c(c1)CN1CCCC1=N2
InChIKey: WUFQLZTXIWKION-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 172.23, ALogP 2.33, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): c1ccc2c(c1)CN1CCCCCC1=N2
InChIKey: SQXQVLHHMMAJIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 200.28, ALogP 3.11, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): c1ccc2c(c1)CN1CCCCCCCC1=N2
InChIKey: BDWDPIJBKASPLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.34, ALogP 3.89, HBA 2, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-BFPCAKOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NCC(CC(=O)O)C1Cc2ccccc2O1
InChIKey: KAYIZQUHJWALCG-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.26, ALogP 1.04, HBA 3, HBD 2, PSA 72.55, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: YSNJFMSCCAMDGK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 539.72, ALogP 4.55, HBA 5, HBD 2, PSA 63.84, QED 0.28
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)OC(c1ccccc1)(c1nn[nH]n1)O2
InChIKey: LAFTWALQBXCEDG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to Angiotensin II receptor, type 1 in rabbit aorta binding assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 453.51, ALogP 3.93, HBA 8, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): CC(=O)N(Cc1ccccc1)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: UDTKEHZAOFHKNB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 523.68, ALogP 4.07, HBA 4, HBD 2, PSA 71.68, QED 0.33
Compound (SMILES): CCCn1c(=O)n(Cc2ccc(N)cc2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
InChIKey: WSTWMFPZDRAATE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.47, ALogP 2.06, HBA 8, HBD 3, PSA 145.23, QED 0.35
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: KBIOBBAHXDKGCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 569.6, ALogP 7.1, HBA 5, HBD 0, PSA 61.53, QED 0.11
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-KJSFHGEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)c(I)c2)c1=O
InChIKey: DKJMGIXWGPEEFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 575.36, ALogP 2.66, HBA 8, HBD 3, PSA 145.23, QED 0.22
Compound (SMILES): CSc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: ZXPNRBAFLYIUGD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 569.78, ALogP 4.79, HBA 5, HBD 2, PSA 71.68, QED 0.25
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)cc2)c1=O
InChIKey: JQFZHFFIHFBVEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.47, ALogP 2.06, HBA 8, HBD 3, PSA 145.23, QED 0.35
Compound (SMILES): COc1cccc(CN2CCN(Cc3ccccc3)CC2)c1
InChIKey: PZWUXLYHUYYZIA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 296.41, ALogP 3.01, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Nc1nc(N)c2c(/C=C/c3ccccc3)cccc2n1
InChIKey: YPIDSPOROIRHIL-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 262.32, ALogP 2.96, HBA 4, HBD 2, PSA 77.82, QED 0.7