lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(n1)CC(c1ccccc1)C/C2=N\N=C(N)N.Cl.Cl
InChIKey: QBNWHVINGMNRMI-UZYBFUPOSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.37, ALogP 2.1, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): Cl.Cl.N=C(N)N/N=C1\CC(c2ccccc2)Cc2[nH]ccc21
InChIKey: HSOMXBHKPJELQU-ZWXFCGGNSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 267.34, ALogP 1.93, HBA 2, HBD 4, PSA 90.05, QED 0.38
Compound (SMILES): COc1ccc(F)cc1C1C/C(=N\N=C(N)N)c2c(C)ccnc2C1.Cl.Cl
InChIKey: PXBBWMRBGNSMDK-RKIARVFCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 341.39, ALogP 2.25, HBA 4, HBD 2, PSA 98.88, QED 0.51
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(C#N)cc2)CCCC1.Cl
InChIKey: YRUCCFNGZYSXEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 314.43, ALogP 3.26, HBA 4, HBD 0, PSA 53.33, QED 0.72
Compound (SMILES): CCCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O.Cl
InChIKey: MPIJKUZSDZWJDR-HLRBRJAUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.47, ALogP 4.26, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-YYLIZZNMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): Cc1cnnc2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2.Cl.Cl
InChIKey: LCDQSEYZXOCMAC-JYFUHLDJSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.81, ALogP 2.15, HBA 4, HBD 2, PSA 102.54, QED 0.5
Compound (SMILES): Cl.O[C@@H](COc1ccccc1)CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: KEFVDILVJNKTNY-GNAFDRTKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of rat striatum membranes
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.52, ALogP 5.1, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1cc(F)ccc1Cl)C2.Cl.Cl
InChIKey: KHFWVQWCOYWWPV-RKIARVFCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.81, ALogP 2.89, HBA 3, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): Br.CCC(C)c1ccc(N2CCCN(c3ccc(C(C)CC)cc3)C2=N)cc1
InChIKey: TZVSKNORFVSVPD-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.55, ALogP 6.37, HBA 1, HBD 1, PSA 30.33, QED 0.65
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(I)cc2)CCCC1.Cl
InChIKey: CDEQIXNTVGTHGW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 415.32, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): Cc1ccnc2c1/C(=N/N=C(N)N)CC(c1cccc(Cl)c1Cl)C2.Cl.Cl
InChIKey: CGAFQFPXVUCUTP-PQZUSRQGSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.26, ALogP 3.4, HBA 3, HBD 2, PSA 89.65, QED 0.49
Compound (SMILES): CN(C)c1nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N(C)C)nc(N(C)C)n2)nc(N(C)C)n1.Cl
InChIKey: HDUVJVQGEXPRQF-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 644.96, ALogP 3.71, HBA 14, HBD 4, PSA 138.42, QED 0.11
Compound (SMILES): CCOc1ccc(NC(=N)Nc2ccc(OCC)cc2)cc1.Cl
InChIKey: AQIUCYHFTNQBTJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 299.37, ALogP 3.94, HBA 3, HBD 3, PSA 66.37, QED 0.56
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2CC(=O)O.Cl
InChIKey: YUPMJDGJUOVAGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to inhibit [3H]mazindol binding in rat corpus striatum P2 synaptosomes
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.37, ALogP 1.32, HBA 6, HBD 1, PSA 93.14, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChIKey: SWMKMUPNXHWXRB-DFANMMSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: The compound was evaluated for the binding affinity towards delta-opioid receptor by displacement of [3H]p-CI-DPDPE radioligand from mouse vas deferens
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 382.46, ALogP 2.48, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): Cc1cc(C)c2c(n1)CC(c1ccccc1)C/C2=N\N=C(N)N.Cl.Cl
InChIKey: HFJSELCQZNUEBA-LLDDCTHSSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.4, ALogP 2.41, HBA 3, HBD 2, PSA 89.65, QED 0.51
Compound (SMILES): CCC(C)c1ccc(N(C)C(=N)N(C)c2ccc(C(C)CC)cc2)cc1.Cl
InChIKey: JZCJANDEGBHNEQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.54, ALogP 6.22, HBA 1, HBD 1, PSA 30.33, QED 0.49
Compound (SMILES): Cl.N=C(N)N1Cc2ccccc2CCc2ccccc21
InChIKey: YUVBFIZKBBDPSI-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 38020 nM (pChEMBL 4.420000076293945)
Descriptors: MW 251.33, ALogP 2.69, HBA 1, HBD 2, PSA 53.11, QED 0.56
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: JGAWWMAFPUHTPC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): COC(=O)CN1C2CCC1C(C(=O)OC)C(OC(=O)c1ccccc1)C2.Cl
InChIKey: XIVLEIXWTBKLOF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to inhibit [3H]mazindol binding in rat corpus striatum P2 synaptosomes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.39, ALogP 1.41, HBA 7, HBD 0, PSA 82.14, QED 0.58
Compound (SMILES): Br.CCC(C)c1ccc(N2CCN(c3ccc(C(C)CC)cc3)C2=N)cc1
InChIKey: YPEQKMIDJFGJKO-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.52, ALogP 5.97, HBA 1, HBD 1, PSA 30.33, QED 0.7
Compound (SMILES): Cl.NO
InChIKey: WTDHULULXKLSOZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 33.03, ALogP -0.67, HBA 2, HBD 2, PSA 46.25, QED 0.35
Compound (SMILES): Cl.O=C(CN1CCC(N2CCCC2)CC1)Nc1cnc2c(c1)nc(O)c1ccccc12
InChIKey: SWJMFCKZWADRBD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 405.5, ALogP 2.99, HBA 6, HBD 2, PSA 81.59, QED 0.65
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl
InChIKey: VIDRYROWYFWGSY-UHFFFAOYSA-N
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1ccc2nc(O)c3ccccc3c2n1
InChIKey: ZZWJHMIZGBBMGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.4, ALogP 2.91, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): CN(C)CC(=O)Nc1ccc2nc(O)c3ccccc3c2n1.Cl
InChIKey: RRPQLFCBEMASIT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 296.33, ALogP 1.99, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1cnc2c(c1)nc(O)c1ccccc12
InChIKey: SFTMUIRKXFVVLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.4, ALogP 2.91, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1.Cl
InChIKey: SIFCWMUKVLRQER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M1 by measuring displacement of [3H]- pirenzepine from rat hippocampus
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 304.4, ALogP 3.05, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CC(C)N1CCN(CC(=O)Nc2ccc3nc(O)c4ccccc4c3n2)CC1.Cl
InChIKey: HFYVNWPCVJYZHG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 379.46, ALogP 2.45, HBA 6, HBD 2, PSA 81.59, QED 0.68
Compound (SMILES): Cl.Oc1nc2ccc(N3CCC(N4CCCC4)CC3)nc2c2ccccc12
InChIKey: SUTSDXMNMXCQJL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.45, ALogP 3.55, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): CC(C)CC(NC(=O)CN)P(=O)(O)CCC(=O)O.Cl
InChIKey: IXRBHUMGXFTZQK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97821
Assay: Compound was evaluated to inhibit cathepsin C (Dipeptidyl peptidase I) in non competitive binding assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 280.26, ALogP 0.18, HBA 4, HBD 4, PSA 129.72, QED 0.47
Compound (SMILES): Br.Clc1ccc(CCN2CCCC2)cc1Cl
InChIKey: ZEFAYSOPWYFDQO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 244.16, ALogP 3.63, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1CCN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
InChIKey: CTJRZGFOHFGLKN-FGJQBABTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.61, ALogP 1.63, HBA 6, HBD 3, PSA 97.8, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc(NS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIKey: DUTQQAWEPCLMRN-LPCSYZHESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 523.7, ALogP 3.2, HBA 6, HBD 3, PSA 97.8, QED 0.36
Compound (SMILES): Cc1ccc(SCC2NC(c3c[nH]c4c(N)ncnc34)C(O)C2O)cc1.Cl
InChIKey: UXDWTBDXWMIQSK-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 371.47, ALogP 1.38, HBA 7, HBD 5, PSA 120.08, QED 0.44
Compound (SMILES): Cl.O=C(CCN1CCOCC1)Nc1ccc(NC(=O)CCN2CCOCC2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LDNMAKXZQGZJOU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 520.59, ALogP 1.78, HBA 8, HBD 2, PSA 117.28, QED 0.46
Compound (SMILES): CC(C)(Cc1ccc(NS(=O)(=O)N2CCC(c3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIKey: FZFFZAQYCCWUBQ-LPCSYZHESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.69, ALogP 4.26, HBA 5, HBD 3, PSA 94.56, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(OCCNC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIKey: LBCOPDUNMLFFHN-RMRYJAPISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 380.47, ALogP 1, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): CCCN(CCC)CCC(=O)Nc1ccc(NC(=O)CCN(CCC)CCC)c2c1C(=O)c1ccccc1C2=O.Cl
InChIKey: HGXJAUCSXLKJSE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 548.73, ALogP 5.36, HBA 6, HBD 2, PSA 98.82, QED 0.25
Compound (SMILES): COCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: MPRGXCOUNVQXQF-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 279.3, ALogP -1.08, HBA 7, HBD 5, PSA 129.31, QED 0.48
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C[C@H](C)O1.Cl.Cl
InChIKey: MYINDIWOVSCZPF-XZFLXHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.62, ALogP 2.49, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): CCCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: UEPZRWWSDWFCLO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.42, ALogP 0.42, HBA 7, HBD 5, PSA 120.08, QED 0.51
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSc4ccccc4)C(O)C3O)cnc1-2
InChIKey: ZHXYXWCBHSSJSZ-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 357.44, ALogP 1.02, HBA 7, HBD 5, PSA 120.08, QED 0.44
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSc4cccc5ccccc45)C(O)C3O)cnc1-2
InChIKey: NSFMJISFQIFPNI-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.5, ALogP 2.17, HBA 7, HBD 5, PSA 120.08, QED 0.33
Compound (SMILES): CC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: XSNZVTSKCZKBLX-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 249.27, ALogP -0.71, HBA 6, HBD 5, PSA 120.08, QED 0.46
Compound (SMILES): Cl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)N1CCCCC1
InChIKey: ABWNSJWYYQDFEI-FJSYBICCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 404.54, ALogP 2.09, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)nn2)CC1.Cl
InChIKey: QLNQTOUHPNPLEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M1 by measuring displacement of [3H]- pirenzepine from rat hippocampus
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): Cl.O=C(CN1CCC(N2CCCC2)CC1)Nc1ccc2nc(O)c3ccccc3c2n1
InChIKey: CGJCFXRTKWJQAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.5, ALogP 2.99, HBA 6, HBD 2, PSA 81.59, QED 0.65
Compound (SMILES): COc1ccc2c(CCCCN3CCC[C@H](C)C3)cccc2c1.Cl
InChIKey: YFLXATJUWJQEAU-LMOVPXPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSc4ccc(F)cc4)C(O)C3O)cnc1-2
InChIKey: WDVKTDOJDNWIMD-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 375.43, ALogP 1.16, HBA 7, HBD 5, PSA 120.08, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIKey: PFFKGUHVWDPEQW-RMRYJAPISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.47, ALogP 1.17, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)C1.Cl.Cl
InChIKey: SCMSFWYBUJPJHM-XZFLXHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.59, ALogP 2.58, HBA 5, HBD 3, PSA 94.56, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(CC(C)(C)NC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIKey: QMBXYCQDGKCPKD-NTEVMMBTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.53, ALogP 1.94, HBA 5, HBD 3, PSA 94.56, QED 0.61
Compound (SMILES): Cc1cccc(SCC2NC(c3c[nH]c4c(N)ncnc34)C(O)C2O)c1.Cl
InChIKey: BXQXIMOTHFYWOH-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 371.47, ALogP 1.38, HBA 7, HBD 5, PSA 120.08, QED 0.44
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSCc4ccccc4)C(O)C3O)cnc1-2
InChIKey: JUSUJJWCMLUHOP-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 371.47, ALogP 1.16, HBA 7, HBD 5, PSA 120.08, QED 0.46
Compound (SMILES): CCCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: RVNYAJIKXWRRSJ-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 277.33, ALogP 0.07, HBA 6, HBD 5, PSA 120.08, QED 0.54
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSCCF)C(O)C3O)cnc1-2
InChIKey: OGUXITZCKPCHQB-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.39, ALogP -0.07, HBA 7, HBD 5, PSA 120.08, QED 0.49
Compound (SMILES): CC(C)(Cc1ccc(NS(=O)(=O)Nc2ccccc2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIKey: UXZALGXJJDNOIF-IKXQUJFKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.57, ALogP 3.49, HBA 5, HBD 4, PSA 103.35, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C1.Cl.Cl
InChIKey: MZKPNBFSRTWLAL-CIFPMGHDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.64, ALogP 3.36, HBA 5, HBD 3, PSA 94.56, QED 0.53
Compound (SMILES): COCCNS(=O)(=O)Nc1ccc(CC(C)(C)NC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIKey: MDDZSFACWZXOOC-TXEPZDRESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.55, ALogP 1.62, HBA 6, HBD 4, PSA 112.58, QED 0.39
Compound (SMILES): Cl.Cl.O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)NC1CCCCC1
InChIKey: OJKWXGULFWJOHJ-FGJQBABTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 418.56, ALogP 2.53, HBA 5, HBD 4, PSA 103.35, QED 0.44
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIKey: VQQXPDAHCUVGAO-IKXQUJFKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.59, ALogP 2.87, HBA 5, HBD 3, PSA 94.56, QED 0.5
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSc4cccc(Cl)c4)C(O)C3O)cnc1-2
InChIKey: FWSYMCLGXQGSLJ-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.88, ALogP 1.67, HBA 7, HBD 5, PSA 120.08, QED 0.43
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: BCZHWHQKKPEORG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 303.79, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC(NCc1cc2ccccc2[nH]1)c1cccc2ccccc12.Cl
InChIKey: KFILKQPBQZIRST-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Ability to stimulate [3H]inositol phosphates accumulation in CHO cells expressing rat Calcium sensing receptor (CaSR) at 2 mM [Ca2+]
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.41, ALogP 5.17, HBA 1, HBD 2, PSA 27.82, QED 0.53
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opioid receptor using [3H]DAMGO
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): COc1ccc2c(CCCCN3CCCCC3(C)C)cccc2c1.Cl
InChIKey: OUYFLHNTFAPYSW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 325.5, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1
InChIKey: CTAUBYSSTAODOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at dopamine receptor D1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSc4ccc(Cl)cc4)C(O)C3O)cnc1-2
InChIKey: ZQXCTSNNZPEXMO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 0.576 nM (pChEMBL 9.239999771118164)
Descriptors: MW 391.88, ALogP 1.67, HBA 7, HBD 5, PSA 120.08, QED 0.43
Compound (SMILES): Br.Cc1nc(N)sc1CCN
InChIKey: HNXIGCCEHAYDFJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Compound is evaluated for histamine H2 receptor agonistic activity in guinea pig cerebral cortex using [3H]tiotidine as radioligand
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 157.24, ALogP 0.53, HBA 4, HBD 2, PSA 64.93, QED 0.66
Compound (SMILES): CCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: XJZAUBHVIDJLLS-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 309.4, ALogP 0.03, HBA 7, HBD 5, PSA 120.08, QED 0.54
Compound (SMILES): COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1.Cl
InChIKey: AVNWMQBDLHCHGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cc1ccccc1/C(=C\OCCN1CCC=C(C(=O)O)C1)c1cccc(Cl)c1.Cl
InChIKey: CWNNYIOINWHTIY-IVVDCSPYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.9, ALogP 4.77, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): Cc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl.Cl
InChIKey: UCSIZCFLWCEIKJ-GNXXMFRDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.92, ALogP 4.85, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: YZNSCJWNEXVXHR-NADGDQOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 666.87, ALogP 1.8, HBA 9, HBD 7, PSA 214.45, QED 0.12
Compound (SMILES): Cc1ccccc1/C(=N/OCCN1CCC=C(C(=O)O)C1)c1cccc(Cl)c1.Cl
InChIKey: SESYTDKOSACKIP-BBCFSJFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 398.89, ALogP 4.13, HBA 4, HBD 1, PSA 62.13, QED 0.43
Compound (SMILES): Cc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C.Cl
InChIKey: BVNIRAQMZHJLOR-VEIFNGETSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.5, ALogP 4.51, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): CNc1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(NC)n2)n1.Cl
InChIKey: RUHQRFOAQHFVDK-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 518.72, ALogP 1.52, HBA 14, HBD 8, PSA 201.56, QED 0.1
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1
InChIKey: ZCZXYEQRAUDAMN-BTQNPOSSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 457.3, ALogP 4.84, HBA 4, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1.Cl
InChIKey: QUYFCXQNUZWHHS-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.49, ALogP 4.88, HBA 5, HBD 0, PSA 72.68, QED 0.16
Compound (SMILES): Cl.OC[C@H]1N[C@@H](c2c(F)[nH]c3c(O)ncnc23)C(O)[C@H]1O
InChIKey: VSPJZZGQNHCYOA-YVWICRRGSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 284.25, ALogP -1.47, HBA 7, HBD 6, PSA 134.52, QED 0.4
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/N=C(/c2ccc(F)cc2F)c2cc(F)ccc2F)C1
InChIKey: KEQFMAKYWQYEGE-RWPGHRBZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.39, ALogP 3.81, HBA 4, HBD 1, PSA 62.13, QED 0.32
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSCCO)C(O)C3O)cnc1-2
InChIKey: AQTUTBNKPUUFLR-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 325.39, ALogP -1.05, HBA 8, HBD 6, PSA 140.31, QED 0.38
Compound (SMILES): CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1.Cl
InChIKey: KPUUGPJTBSMYJE-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 588.85, ALogP 3.61, HBA 14, HBD 8, PSA 173.58, QED 0.07
Compound (SMILES): COc1cccc(/C(=C\OCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1.Cl
InChIKey: OGNAKIRWKGDJAG-VNFUHWEPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.5, ALogP 4.21, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): Br.C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIKey: IIAAIEBACOSDCP-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 351.49, ALogP 4.97, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: YAEZFDKWOWTEDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): Cl.N=C(N)c1ncn(C2OC(CO)C(O)[C@@H]2O)n1
InChIKey: PIGYMBULXKLTCJ-SRCHQOPHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against purine nucleoside phosphorylase (PNPase )
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 243.22, ALogP -2.83, HBA 8, HBD 5, PSA 150.5, QED 0.28
Compound (SMILES): CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl
InChIKey: RPIKZYFTQLFWSM-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 437.68, ALogP 2.73, HBA 9, HBD 6, PSA 138.83, QED 0.15
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VAHMWGICKYTGSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Percent inhibition against Dopamine transporter at 1 uM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(F)cc2)cc1.Cl
InChIKey: FXGKVGLSYZSSJY-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 369.48, ALogP 5.11, HBA 3, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): Cl.Cn1cc([C@@H]2N[C@H](CO)[C@H](O)C2O)c2ncnc(O)c21
InChIKey: KVOMBJRHHSMRFT-RPRQFRRMSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 280.28, ALogP -1.6, HBA 8, HBD 5, PSA 123.66, QED 0.45
Compound (SMILES): Cc1ccsc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: UIVPDMKNPDOKAS-PKLMIRHRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.56, ALogP 4.63, HBA 5, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): Cc1ccsc1/C(=N\OCCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl
InChIKey: NHIGUAVDPCMKFW-FHWHSOKLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 378.52, ALogP 3.68, HBA 6, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): Cl.OC[C@@H]1[C@H](O)C(O)CN1Cc1c[nH]c2c(O)ncnc12
InChIKey: XCEZXWOAEUHRFU-SISRBHQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 280.28, ALogP -1.44, HBA 7, HBD 5, PSA 125.73, QED 0.47
Compound (SMILES): CCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1CC.Cl
InChIKey: DTPZTZUGTYNTIN-UNTBIKODSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 420.6, ALogP 4.5, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): Cl.Nc1nc(N)nc(NCCCNCCCCNCCCNc2nc(N)nc(N)n2)n1
InChIKey: MNUGKPQCEWFGNM-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 420.53, ALogP -1.35, HBA 14, HBD 8, PSA 229.54, QED 0.16
Compound (SMILES): Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: RXKMOPXNWTYEHI-RDRKJGRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opioid receptor using [3H]DAMGO
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1.Cl
InChIKey: CXGOSVKAUSPPOE-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.42, ALogP 6.72, HBA 3, HBD 0, PSA 25.36, QED 0.24
Compound (SMILES): Cc1ccccc1/C(=C\OCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: IGIDVIBIRUWRSU-DQVCDYMSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.53, ALogP 4.57, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: WLXGFAVTAAQOFH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CN(C)c1nc(NCCCNCCCCCCCCCNCCCNc2nc(N(C)C)nc(N(C)C)n2)nc(N(C)C)n1.Cl
InChIKey: STMLGYDAHSPQRO-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 602.88, ALogP 2.53, HBA 14, HBD 4, PSA 138.42, QED 0.13
Compound (SMILES): COc1[nH]cnc2c([C@@H]3N[C@H](CO)[C@H](O)C3O)cnc1-2.Cl.Cl
InChIKey: DAGYZZUYPIPLSA-ZNLLPMOESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 280.28, ALogP -1.35, HBA 7, HBD 5, PSA 123.52, QED 0.47
Compound (SMILES): CN1CCc2c(Cl)c(O)c(O)c(Cl)c2C(c2ccccc2)C1.Cl
InChIKey: XAQZKJMFINCNCI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cl.N=C(N)c1nc(N)n(C2OC(CO)C(O)[C@@H]2O)n1
InChIKey: FVCFYASEXYRHFH-JUOKXVMJSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against purine nucleoside phosphorylase (PNPase )
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 258.24, ALogP -3.24, HBA 9, HBD 6, PSA 176.52, QED 0.24
Compound (SMILES): COc1ccc2c(CCCCN3CCCC(C)(C)C3)cccc2c1.Cl
InChIKey: RYDDKYSKNLTOCC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 325.5, ALogP 5.29, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1.Cl
InChIKey: CYTVWOKDYXCZGR-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 430.39, ALogP 5.71, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): CNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCN)n1.Cl
InChIKey: YABSLXWWAYOPGA-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 409.63, ALogP 2.02, HBA 9, HBD 6, PSA 124.84, QED 0.18
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1
InChIKey: HAKLRFPYUSFJHQ-UNTBIKODSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.32, ALogP 4.56, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): CNc1nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)nc(NC)n1.Cl
InChIKey: HKCBMFVSGUQGHR-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 919.25, ALogP 3.33, HBA 24, HBD 10, PSA 281.46, QED 0.03
Compound (SMILES): CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(N(C)C)n2)n1.Cl
InChIKey: LUOBHUHAQOHCDN-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 588.85, ALogP 2.74, HBA 14, HBD 6, PSA 183.98, QED 0.09
Compound (SMILES): Cl.OC[C@@H]1[C@H](O)C(O)CN1c1c[nH]c2c(O)ncnc12
InChIKey: RSLOJRMKIOGNMF-CVZVNVELSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.26, ALogP -1.43, HBA 7, HBD 5, PSA 125.73, QED 0.45
Compound (SMILES): CCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21.Cl
InChIKey: NQQIUPCHXZFDIL-QLOBERJESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against cloned human Dopamine receptor D1 using [125I]-SCH 23982 as radioligand transfected in HEK cells
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74